From e9975c834ce28e79c42e3ce08998808f578ce756 Mon Sep 17 00:00:00 2001 From: Qianruipku Date: Sun, 27 Aug 2023 17:27:46 +0800 Subject: [PATCH 01/33] Fix: bug of NAN in SDFT --- .../hamilt_stodft/sto_func.cpp | 39 ++++++++++++------- 1 file changed, 24 insertions(+), 15 deletions(-) diff --git a/source/module_hamilt_pw/hamilt_stodft/sto_func.cpp b/source/module_hamilt_pw/hamilt_stodft/sto_func.cpp index f1c200a6ca..d9a0a33429 100644 --- a/source/module_hamilt_pw/hamilt_stodft/sto_func.cpp +++ b/source/module_hamilt_pw/hamilt_stodft/sto_func.cpp @@ -68,32 +68,38 @@ REAL Sto_Func:: nxfd(REAL rawe) template REAL Sto_Func:: fdlnfd(REAL e) { - REAL e_mu = (e - mu) / this->tem ; - if(e_mu > 36) + REAL e_mu = (e - mu) / this->tem; + if (e_mu > 36) return 0; - else if(e_mu < -36) + else if (e_mu < -36) return 0; else { REAL f = 1 / (1 + exp(e_mu)); - return (f * log(f) + (1.0-f) * log(1.0-f)); + if (f == 0 || f == 1) + return 0; + else + return (f * log(f) + (1.0 - f) * log(1.0 - f)); } } template REAL Sto_Func:: nfdlnfd(REAL rawe) { - REAL Ebar = (Emin + Emax)/2; - REAL DeltaE = (Emax - Emin)/2; - REAL ne_mu = (rawe * DeltaE + Ebar - mu) / this->tem ; - if(ne_mu > 36) + REAL Ebar = (Emin + Emax) / 2; + REAL DeltaE = (Emax - Emin) / 2; + REAL ne_mu = (rawe * DeltaE + Ebar - mu) / this->tem; + if (ne_mu > 36) return 0; - else if(ne_mu < -36) + else if (ne_mu < -36) return 0; else { REAL f = 1 / (1 + exp(ne_mu)); - return f * log(f) + (1-f) * log(1-f); + if (f == 0 || f == 1) + return 0; + else + return f * log(f) + (1 - f) * log(1 - f); } } @@ -103,14 +109,17 @@ REAL Sto_Func:: n_root_fdlnfd(REAL rawe) REAL Ebar = (Emin + Emax)/2; REAL DeltaE = (Emax - Emin)/2; REAL ne_mu = (rawe * DeltaE + Ebar - mu) / this->tem ; - if(ne_mu > 72) + if(ne_mu > 36) return 0; - else if(ne_mu < -72) + else if(ne_mu < -36) return 0; else { REAL f = 1 / (1 + exp(ne_mu)); - return sqrt(-f * log(f) - (1-f) * log(1-f)); + if (f == 0 || f == 1) + return 0; + else + return sqrt(-f * log(f) - (1-f) * log(1-f)); } } @@ -170,7 +179,7 @@ REAL Sto_Func::ngauss(REAL rawe) REAL DeltaE = (Emax - Emin)/2; REAL e = rawe * DeltaE + Ebar; REAL a = pow((targ_e-e),2)/2.0/pow(sigma,2); - if(a > 32) + if(a > 72) return 0; else return exp(-a) /sqrt(TWOPI) / sigma ; @@ -183,7 +192,7 @@ REAL Sto_Func::nroot_gauss(REAL rawe) REAL DeltaE = (Emax - Emin)/2; REAL e = rawe * DeltaE + Ebar; REAL a = pow((targ_e-e),2)/4.0/pow(sigma,2); - if(a > 32) + if(a > 72) return 0; else return exp(-a) /sqrt(sqrt(TWOPI) * sigma) ; From 54fb9cfad394ec9e0949583376c597a0cfb9b460 Mon Sep 17 00:00:00 2001 From: Qianruipku Date: Sat, 16 Sep 2023 11:25:26 +0800 Subject: [PATCH 02/33] Refactor: add Mixing module temporarily; abacus_pw can be compiled now --- source/Makefile.Objects | 5 +- source/module_base/CMakeLists.txt | 1 + source/module_base/lapack_connector.h | 2 +- .../module_mixing/broyden_mixing.h | 260 ++++++ source/module_base/module_mixing/mixing.h | 140 ++++ .../module_base/module_mixing/mixing_data.cpp | 31 + .../module_base/module_mixing/mixing_data.h | 96 +++ .../module_base/module_mixing/plain_mixing.h | 87 ++ source/module_elecstate/CMakeLists.txt | 2 - .../module_elecstate/module_charge/charge.cpp | 36 +- .../module_elecstate/module_charge/charge.h | 6 + .../module_charge/charge_broyden.cpp | 181 ---- .../module_charge/charge_mixing.cpp | 778 +++++++++--------- .../module_charge/charge_mixing.h | 156 +--- .../module_charge/charge_pulay.cpp | 696 ---------------- source/module_esolver/esolver_ks_lcao.cpp | 6 - source/module_esolver/esolver_ks_pw.cpp | 4 - 17 files changed, 1073 insertions(+), 1414 deletions(-) create mode 100644 source/module_base/module_mixing/broyden_mixing.h create mode 100644 source/module_base/module_mixing/mixing.h create mode 100644 source/module_base/module_mixing/mixing_data.cpp create mode 100644 source/module_base/module_mixing/mixing_data.h create mode 100644 source/module_base/module_mixing/plain_mixing.h delete mode 100644 source/module_elecstate/module_charge/charge_broyden.cpp delete mode 100644 source/module_elecstate/module_charge/charge_pulay.cpp diff --git a/source/Makefile.Objects b/source/Makefile.Objects index 8e11febe5e..5054394b70 100644 --- a/source/Makefile.Objects +++ b/source/Makefile.Objects @@ -22,6 +22,7 @@ VPATH=./src_global:\ ./module_base/module_container/base/core:\ ./module_base/module_container/ATen/core:\ ./module_base/module_container/ATen/kernels:\ +./module_base/module_mixing:\ ./module_md:\ ./module_basis/module_pw:\ ./module_esolver:\ @@ -137,6 +138,8 @@ OBJS_BASE=abfs-vector3_order.o\ formatter_contextfmt.o\ cubic_spline.o\ spherical_bessel_transformer.o\ + mixing_data.o\ + OBJS_CELL=atom_pseudo.o\ atom_spec.o\ @@ -472,10 +475,8 @@ OBJS_SRCPW=H_Ewald_pw.o\ charge.o\ charge_init.o\ charge_mpi.o\ - charge_broyden.o\ charge_extra.o\ charge_mixing.o\ - charge_pulay.o\ fp_energy.o\ forces.o\ force_op.o\ diff --git a/source/module_base/CMakeLists.txt b/source/module_base/CMakeLists.txt index f3aa16ec2e..795ff0e771 100644 --- a/source/module_base/CMakeLists.txt +++ b/source/module_base/CMakeLists.txt @@ -52,6 +52,7 @@ add_library( formatter_physfmt.cpp formatter_table.cpp formatter_contextfmt.cpp + module_mixing/mixing_data.cpp ${LIBM_SRC} ) diff --git a/source/module_base/lapack_connector.h b/source/module_base/lapack_connector.h index 29d70e8e34..5865e178be 100644 --- a/source/module_base/lapack_connector.h +++ b/source/module_base/lapack_connector.h @@ -94,7 +94,7 @@ extern "C" // dsytrf_ computes the Bunch-Kaufman factorization of a double precision // symmetric matrix, while dsytri takes its output to perform martrix inversion void dsytrf_(const char* uplo, const int* n, double * a, const int* lda, - int *ipiv,double *work, int* lwork ,int *info); + int *ipiv,double *work, const int* lwork ,int *info); void dsytri_(const char* uplo,const int* n,double *a, const int *lda, int *ipiv, double * work,int *info); // Peize Lin add dsptrf and dsptri 2016-06-21, to compute inverse real symmetry indefinit matrix. diff --git a/source/module_base/module_mixing/broyden_mixing.h b/source/module_base/module_mixing/broyden_mixing.h new file mode 100644 index 0000000000..46d6979993 --- /dev/null +++ b/source/module_base/module_mixing/broyden_mixing.h @@ -0,0 +1,260 @@ +#ifndef BROYDEN_MIXING_H_ +#define BROYDEN_MIXING_H_ +#include "mixing.h" +#include "module_base/lapack_connector.h" +#include "module_base/matrix.h" +#include "module_base/memory.h" +#include "module_base/timer.h" +#include "module_base/tool_title.h" + +namespace Base_Mixing +{ +/** + * @brief Simplified modified broyden_mixing method. + * Ref: D.D. Johnson PRB 38, 12807 (1988) + * Here the weight w0 of the error of the inverse Jacobian is set to 0 and the weight wn of + * the error of each previous iteration is set to same. + * @note Formula: + * F = n_out - n_in + * dF{i} = F_{i-1} - F{i} //different from Ref + * dn_in{i} = n_in_{i-1} - n_in{i} //different from Ref + * alpha{ij} = + * beta{ij} = inv(alpha){ij} + * c{mk} = + * gamma{mn} = \sum_k c{mk} * beta{kn} + * n{m+1} = n_in{m} + mixing_beta*F{m} - \sum_n gamma{mn} * (dn_in{n} + mixing_beta*dF{n}) + * mixing_data{i} = n_in{i} + mixing_beta*F{i} + * n{m+1} = \sum_i coef{i} * mixing_data{i} + */ +class Broyden_Mixing : public Mixing +{ + public: + Broyden_Mixing(const int& mixing_ndim) + { + this->mixing_ndim = mixing_ndim; + this->coef = std::vector(mixing_ndim); + this->beta = ModuleBase::matrix(mixing_ndim, mixing_ndim, true); + } + virtual ~Broyden_Mixing() override + { + if (F != nullptr) + free(F); + if (dF != nullptr) + free(dF); + }; + virtual void push_data(Mixing_Data& mdata, + const double* data_in, + const double* data_out, + std::function screen, + const bool& need_calcoef) override + { + this->tem_push_data(mdata, data_in, data_out, screen, need_calcoef); + }; + virtual void push_data(Mixing_Data& mdata, + const std::complex* data_in, + const std::complex* data_out, + std::function*)> screen, + const bool& need_calcoef) override + { + this->tem_push_data(mdata, data_in, data_out, screen, need_calcoef); + }; + virtual void cal_coef(const Mixing_Data& mdata, std::function inner_dot) override + { + tem_cal_coef(mdata, inner_dot); + } + virtual void cal_coef(const Mixing_Data& mdata, + std::function*, std::complex*)> inner_dot) override + { + tem_cal_coef(mdata, inner_dot); + } + + private: + template + void tem_push_data(Mixing_Data& mdata, + const FPTYPE* data_in, + const FPTYPE* data_out, + std::function screen, + const bool& need_calcoef) + { + const size_t length = mdata.length; + std::vector F_tmp(length); + +#ifdef _OPENMP +#pragma omp parallel for schedule(static, 128) +#endif + for (int i = 0; i < length; ++i) + { + F_tmp[i] = data_out[i] - data_in[i]; + } + + // get screened F + if (screen != nullptr) + screen(F_tmp.data()); + + // container::Tensor data = data_in + mixing_beta * F; + std::vector data(length); +#ifdef _OPENMP +#pragma omp parallel for schedule(static, 128) +#endif + for (int i = 0; i < length; ++i) + { + data[i] = data_in[i] + this->mixing_beta * F_tmp[i]; + } + + mdata.push(data.data()); + + if (!need_calcoef) + return; + + if (address != &mdata && address != nullptr) + ModuleBase::WARNING_QUIT( + "Broyden_Mixing", + "One Broyden_Mixing object can only bind one Mixing_Data object to calculate coefficients"); + + FPTYPE* FP_dF = static_cast(dF); + FPTYPE* FP_F = static_cast(F); + if (mdata.ndim_use == 1) + { + address = &mdata; + // allocate + if (F != nullptr) + free(F); + F = malloc(sizeof(FPTYPE) * length); + FP_F = static_cast(F); + if (dF != nullptr) + free(dF); + dF = malloc(sizeof(FPTYPE) * length * mixing_ndim); + FP_dF = static_cast(dF); + +#ifdef _OPENMP +#pragma omp parallel for schedule(static, 128) +#endif + for (int i = 0; i < length; ++i) + { + FP_F[i] = F_tmp[i]; + } + } + else + { + const int previous = mdata.index_move(-1); +#ifdef _OPENMP +#pragma omp parallel for schedule(static, 128) +#endif + for (int i = 0; i < length; ++i) + { + FP_F[i] = F_tmp[i]; + // dF{n} = F{n-1} - F{n} = -(F{n} - F{n-1}) + FP_dF[previous * length + i] -= FP_F[i]; + } + } + }; + + template + void tem_cal_coef(const Mixing_Data& mdata, std::function inner_dot) + { + ModuleBase::TITLE("Charge_Mixing", "Simplified_Broyden_mixing"); + ModuleBase::timer::tick("Charge", "Broyden_mixing"); + if (address != &mdata && address != nullptr) + ModuleBase::WARNING_QUIT( + "Mixing", + "One Mixing object can only bind one Mixing_Data object to calculate coefficients"); + const int length = mdata.length; + const int start = mdata.start; + FPTYPE* FP_dF = static_cast(dF); + FPTYPE* FP_F = static_cast(F); + if (mdata.ndim_previous > 0) + { + const int ndim_previous = mdata.ndim_previous; + ModuleBase::matrix beta_tmp(ndim_previous, ndim_previous); + //beta(i, j) = + for (int i = 0; i < ndim_previous; ++i) + { + FPTYPE* dFi = FP_dF + i * length; + for (int j = i; j < ndim_previous; ++j) + { + if (i < ndim_previous - 1 && j < ndim_previous - 1) + { + beta_tmp(i, j) = beta(i, j); + } + FPTYPE* dFj = FP_dF + j * length; + beta(i, j) = beta_tmp(i, j) = inner_dot(dFi, dFj); + if (j != i) + { + beta(j, i) = beta_tmp(j, i) = beta_tmp(i, j); + } + } + } + double* work = new double[ndim_previous]; + int* iwork = new int[ndim_previous]; + char uu = 'U'; + int info; + dsytrf_(&uu, &ndim_previous, beta_tmp.c, &ndim_previous, iwork, work, &ndim_previous, &info); + if (info != 0) + ModuleBase::WARNING_QUIT("Charge_Mixing", "Error when factorizing beta."); + dsytri_(&uu, &ndim_previous, beta_tmp.c, &ndim_previous, iwork, work, &info); + if (info != 0) + ModuleBase::WARNING_QUIT("Charge_Mixing", "Error when DSYTRI beta."); + for (int i = 0; i < ndim_previous; ++i) + { + for (int j = i + 1; j < ndim_previous; ++j) + { + beta_tmp(i, j) = beta_tmp(j, i); + } + } + for (int i = 0; i < ndim_previous; ++i) + { + FPTYPE* dFi = FP_dF + i * length; + work[i] = inner_dot(dFi, FP_F); + } + //gamma[i] = \sum_j beta_tmp(i,j) * work[j] + std::vector gamma(ndim_previous); + container::BlasConnector::gemv('N', + ndim_previous, + ndim_previous, + 1.0, + beta_tmp.c, + ndim_previous, + work, + 1, + 0.0, + gamma.data(), + 1); + + coef[start] = 1 + gamma[mdata.index_move(-1)]; + for (int i = 1; i < ndim_previous - 1; ++i) + { + coef[mdata.index_move(-i)] = gamma[mdata.index_move(-i - 1)] - gamma[mdata.index_move(-i)]; + } + coef[mdata.index_move(-ndim_previous)] = -gamma[mdata.index_move(-ndim_previous)]; + + delete[] work; + delete[] iwork; + } + else + { + coef[0] = 1.0; + } + + FPTYPE* dFstart = FP_dF + start * length; +#ifdef _OPENMP +#pragma omp parallel for schedule(static, 128) +#endif + for (int i = 0; i < length; ++i) + { + dFstart[i] = FP_F[i]; + } + ModuleBase::timer::tick("Charge", "Broyden_mixing"); + }; + + private: + // F = data_out - data_in + void* F = nullptr; + // dF = F_{n+1} - F_n + void* dF = nullptr; + // binded mixing_data + Mixing_Data* address = nullptr; + // beta_ij = + ModuleBase::matrix beta; +}; +} // namespace Base_Mixing +#endif \ No newline at end of file diff --git a/source/module_base/module_mixing/mixing.h b/source/module_base/module_mixing/mixing.h new file mode 100644 index 0000000000..ed94b40dfe --- /dev/null +++ b/source/module_base/module_mixing/mixing.h @@ -0,0 +1,140 @@ +#ifndef MIXING_H_ +#define MIXING_H_ +#include + +#include "mixing_data.h" +#include "module_base/module_container/base/third_party/blas.h" +namespace Base_Mixing +{ + +/** + * @brief Mixing class can mixing different steps of data to solver the iteration problem. + * For equation x = f(x), we can use iterative process to solve it: + * x_{n+1} = f(x_n), n = 0, 1, 2, ... + * To acceralte the convergence, we can use mixing method, we need information including + * x_in, x_out=f(x_in) in each iterative step. + * + */ +class Mixing +{ + public: + Mixing(){}; + virtual ~Mixing(){}; + + /** + * @brief init mixing data + * + * @param mdata mixing data + * @param length the length of each vector + * @param type_size size of type + * + */ + virtual void init_mixing_data(Mixing_Data& mdata, const int& length, const size_t& type_size) + { + mdata.resize(mixing_ndim, length, type_size); + } + + /** + * @brief + * + * @param mdata store information of this iterative step + * @param data_in x_in + * @param data_out x_out = f(x_in) + * @param screen pointer to the screen function for Ker-Ker mixing + * @param need_calcoef whether need to calculate the coef + * + */ + virtual void push_data(Mixing_Data& mdata, + const double* data_in, + const double* data_out, + std::function screen, + const bool& need_calcoef) + = 0; + virtual void push_data(Mixing_Data& mdata, + const std::complex* data_in, + const std::complex* data_out, + std::function*)> screen, + const bool& need_calcoef) + = 0; + /** + * @brief calculate + * + * @tparam T class type + * @param inner_dot pointer to the inner dot function + */ + virtual void cal_coef(const Mixing_Data& mdata, std::function inner_dot) = 0; + virtual void cal_coef(const Mixing_Data& mdata, + std::function*, std::complex*)> inner_dot) + = 0; + + /** + * @brief calculate the mixing data + * + * @param mdata Mixing_Data + * @param data_mix output data + */ + void mix_data(const Mixing_Data& mdata, double* data_mix) + { + double* FP_data = static_cast(mdata.data); + if(mdata.ndim_use == 1) + { + for (int i = 0; i < mdata.length; ++i) + data_mix[i] = FP_data[i]; + return; + } + container::BlasConnector::gemv('N', + mdata.length, + mdata.ndim_use, + 1.0, + FP_data, + mdata.length, + coef.data(), + 1, + 0.0, + data_mix, + 1); + } + void mix_data(const Mixing_Data& mdata, std::complex* data_mix) + { + std::complex* FP_data = static_cast*>(mdata.data); + if(mdata.ndim_use == 1) + { + for (int i = 0; i < mdata.length; ++i) + data_mix[i] = FP_data[i]; + return; + } + // conver coef to complex + std::vector> coef_complex(coef.size()); + for (int i = 0; i < coef.size(); ++i) + coef_complex[i] = coef[i]; + container::BlasConnector::gemv('N', + mdata.length, + mdata.ndim_use, + 1.0, + FP_data, + mdata.length, + coef_complex.data(), + 1, + 0.0, + data_mix, + 1); + } + + /** + * @brief reset mixing + * + */ + void reset(); + + public: + // mixing_beta from INPUT + double mixing_beta = 0.7; + // coeficients for mixing + std::vector coef; + // ndim for mixing + int mixing_ndim = 1; +}; + +} // namespace Base_Mixing + +#endif \ No newline at end of file diff --git a/source/module_base/module_mixing/mixing_data.cpp b/source/module_base/module_mixing/mixing_data.cpp new file mode 100644 index 0000000000..6e329b9782 --- /dev/null +++ b/source/module_base/module_mixing/mixing_data.cpp @@ -0,0 +1,31 @@ +#include "mixing_data.h" + +namespace Base_Mixing +{ + +Mixing_Data::Mixing_Data(const int& ndim, const int& length, const size_t &type_size) +{ + this->ndim_tot = ndim; + this->length = length; + this->data = malloc(ndim * length * type_size); +} + +Mixing_Data::~Mixing_Data() +{ + if(this->data != nullptr) + free(this->data); +} + +void Mixing_Data::resize(const int& ndim, const int& length, const size_t &type_size) +{ + this->ndim_tot = ndim; + this->length = length; + if(this->data != nullptr) + free(this->data); + this->data = malloc(ndim * length * type_size); + this->start = -1; + this->ndim_use = 0; +} + + +} diff --git a/source/module_base/module_mixing/mixing_data.h b/source/module_base/module_mixing/mixing_data.h new file mode 100644 index 0000000000..9b2435ac89 --- /dev/null +++ b/source/module_base/module_mixing/mixing_data.h @@ -0,0 +1,96 @@ +#ifndef MIXING_DATA_H_ +#define MIXING_DATA_H_ +#include + +#include "module_base/module_container/ATen/tensor.h" +namespace Base_Mixing +{ + +/** + * @brief data for Mixing class + * + */ +class Mixing_Data +{ + public: + Mixing_Data() = default; + /** + * @brief Construct a new Mixing_Data object + * + * @param ndim store ndim vectors for mixing + * @param length the length of each vector + * @param type_size size of type + * + */ + Mixing_Data(const int& ndim, const int& length, const size_t& type_size); + + /** + * @brief Destroy the Mixing_Data object + * + */ + ~Mixing_Data(); + + /** + * @brief resize the data + * + * @param ndim store ndim vectors for mixing + * @param length the length of each vector + * @param type_size size of type + * + */ + void resize(const int& ndim, const int& length, const size_t& type_size); + + /** + * @brief push data to the tensor + * + */ + template + void push(const FPTYPE* data_in) + { + this->start = (this->start + 1) % this->ndim_tot; + this->ndim_use = std::min(this->ndim_use + 1, this->ndim_tot); + this->ndim_previous = std::min(this->ndim_previous + 1, this->ndim_tot); + FPTYPE* FP_data = static_cast(this->data); +#ifdef _OPENMP +#pragma omp parallel for schedule(static, 128) +#endif + for (int i = 0; i < this->length; ++i) + FP_data[this->start * this->length + i] = data_in[i]; + } + + /** + * @brief reset mixing + * + */ + void reset_mixing() + { + this->ndim_use = 0; + this->start = -1; + } + + /** + * @brief get the index of i-th vector + * + */ + int index_move(const int& n) const + { + return (n + this->start + ndim_tot) % ndim_tot; + } + + public: + // Tensor pointer to store the data + void* data = nullptr; + // the number of vectors for mixing + int ndim_tot = 0; + // the length of each vector + int length = 0; + // the start index for vector: start = this->index_move(0) + int start = -1; + // the number of used vectors for mixing + int ndim_use = 0; + // the number of previous vectors for mixing + int ndim_previous = -1; +}; + +} // namespace Base_Mixing +#endif \ No newline at end of file diff --git a/source/module_base/module_mixing/plain_mixing.h b/source/module_base/module_mixing/plain_mixing.h new file mode 100644 index 0000000000..6104b4d78b --- /dev/null +++ b/source/module_base/module_mixing/plain_mixing.h @@ -0,0 +1,87 @@ +#ifndef PLAIN_MIXING_H_ +#define PLAIN_MIXING_H_ +#include "mixing.h" +#include "module_base/memory.h" +#include "module_base/timer.h" +#include "module_base/tool_title.h" + +namespace Base_Mixing +{ +/** + * @brief Plain mixing : rho_new = rho_in + mixing_beta * (rho_out - rho_in) + * + */ +class Plain_Mixing : public Mixing +{ + public: + Plain_Mixing() + { + this->mixing_ndim = 1; + this->coef = std::vector(1, 1.0); + + } + virtual ~Plain_Mixing() override{}; + virtual void push_data(Mixing_Data& mdata, + const double* data_in, + const double* data_out, + std::function screen, + const bool& need_calcoef) override + { + this->tem_push_data(mdata, data_in, data_out, screen, need_calcoef); + }; + virtual void push_data(Mixing_Data& mdata, + const std::complex* data_in, + const std::complex* data_out, + std::function*)> screen, + const bool& need_calcoef) override + { + this->tem_push_data(mdata, data_in, data_out, screen, need_calcoef); + }; + virtual void cal_coef(const Mixing_Data& mdata, std::function inner_dot) override + { + return; + } + virtual void cal_coef(const Mixing_Data& mdata, + std::function*, std::complex*)> inner_dot) override + { + return; + } + + private: + template + void tem_push_data(Mixing_Data& mdata, + const FPTYPE* data_in, + const FPTYPE* data_out, + std::function screen, + const bool& need_calcoef) + { + const size_t length = mdata.length; + std::vector F_tmp(length); + +#ifdef _OPENMP +#pragma omp parallel for schedule(static, 128) +#endif + for (int i = 0; i < length; ++i) + { + F_tmp[i] = data_out[i] - data_in[i]; + } + + // get screened F + if (screen != nullptr) + screen(F_tmp.data()); + + // container::Tensor data = data_in + mixing_beta * F; + std::vector data(length); +#ifdef _OPENMP +#pragma omp parallel for schedule(static, 128) +#endif + for (int i = 0; i < length; ++i) + { + data[i] = data_in[i] + this->mixing_beta * F_tmp[i]; + } + + mdata.push(data.data()); + }; +}; +} // namespace Base_Mixing +#endif \ No newline at end of file diff --git a/source/module_elecstate/CMakeLists.txt b/source/module_elecstate/CMakeLists.txt index 82f96b581b..3738f99f8d 100644 --- a/source/module_elecstate/CMakeLists.txt +++ b/source/module_elecstate/CMakeLists.txt @@ -18,10 +18,8 @@ list(APPEND objects module_charge/charge.cpp module_charge/charge_init.cpp module_charge/charge_mpi.cpp - module_charge/charge_broyden.cpp module_charge/charge_extra.cpp module_charge/charge_mixing.cpp - module_charge/charge_pulay.cpp module_charge/symmetry_rho.cpp module_charge/symmetry_rhog.cpp fp_energy.cpp diff --git a/source/module_elecstate/module_charge/charge.cpp b/source/module_elecstate/module_charge/charge.cpp index ec4ffeb546..6db6ac8f81 100644 --- a/source/module_elecstate/module_charge/charge.cpp +++ b/source/module_elecstate/module_charge/charge.cpp @@ -62,15 +62,6 @@ void Charge::destroy() { for (int i = 0; i < GlobalV::NSPIN; i++) { - delete[] rho[i]; - delete[] rhog[i]; - delete[] rho_save[i]; - delete[] rhog_save[i]; - if (elecstate::get_xc_func_type() == 3 || elecstate::get_xc_func_type() == 5) - { - delete[] kin_r[i]; - delete[] kin_r_save[i]; - } if(GlobalV::use_paw) { delete[] nhat[i]; @@ -83,6 +74,12 @@ void Charge::destroy() delete[] rhog_save; delete[] rho_core; delete[] rhog_core; + delete[] _space_rho; + delete[] _space_rho_save; + delete[] _space_rhog; + delete[] _space_rhog_save; + delete[] _space_kin_r; + delete[] _space_kin_r_save; if (elecstate::get_xc_func_type() == 3 || elecstate::get_xc_func_type() == 5) { delete[] kin_r; @@ -120,6 +117,15 @@ void Charge::allocate(const int& nspin_in) } // allocate memory + _space_rho = new double[nspin * nrxx]; + _space_rho_save = new double[nspin * nrxx]; + _space_rhog = new std::complex[nspin * ngmc]; + _space_rhog_save = new std::complex[nspin * ngmc]; + if (elecstate::get_xc_func_type() == 3 || elecstate::get_xc_func_type() == 5) + { + _space_kin_r = new double[nspin * nrxx]; + _space_kin_r_save = new double[nspin * nrxx]; + } rho = new double*[nspin]; rhog = new std::complex*[nspin]; rho_save = new double*[nspin]; @@ -137,19 +143,19 @@ void Charge::allocate(const int& nspin_in) for (int is = 0; is < nspin; is++) { - rho[is] = new double[nrxx]; - rhog[is] = new std::complex[ngmc]; - rho_save[is] = new double[nrxx]; - rhog_save[is] = new std::complex[ngmc]; + rho[is] = _space_rho + is * nrxx; + rhog[is] = _space_rhog + is * ngmc; + rho_save[is] = _space_rho_save + is * nrxx; + rhog_save[is] = _space_rhog_save + is * ngmc; ModuleBase::GlobalFunc::ZEROS(rho[is], nrxx); ModuleBase::GlobalFunc::ZEROS(rhog[is], ngmc); ModuleBase::GlobalFunc::ZEROS(rho_save[is], nrxx); ModuleBase::GlobalFunc::ZEROS(rhog_save[is], ngmc); if (elecstate::get_xc_func_type() == 3 || elecstate::get_xc_func_type() == 5) { - kin_r[is] = new double[nrxx]; + kin_r[is] = _space_kin_r + is * nrxx; ModuleBase::GlobalFunc::ZEROS(kin_r[is], nrxx); - kin_r_save[is] = new double[nrxx]; + kin_r_save[is] = _space_kin_r_save + is * nrxx; ModuleBase::GlobalFunc::ZEROS(kin_r_save[is], nrxx); } if(GlobalV::use_paw) diff --git a/source/module_elecstate/module_charge/charge.h b/source/module_elecstate/module_charge/charge.h index 829e2ff777..5abcb64530 100644 --- a/source/module_elecstate/module_charge/charge.h +++ b/source/module_elecstate/module_charge/charge.h @@ -42,7 +42,13 @@ class Charge double **kin_r = nullptr; // kinetic energy density in real space, for meta-GGA double **kin_r_save = nullptr; // kinetic energy density in real space, for meta-GGA // wenfei 2021-07-28 + private: + //temporary + double *_space_rho = nullptr, *_space_rho_save = nullptr; + std::complex *_space_rhog = nullptr, *_space_rhog_save = nullptr; + double *_space_kin_r = nullptr, *_space_kin_r_save = nullptr; + public: double **nhat = nullptr; //compensation charge for PAW double **nhat_save = nullptr; //compensation charge for PAW // wenfei 2023-09-05 diff --git a/source/module_elecstate/module_charge/charge_broyden.cpp b/source/module_elecstate/module_charge/charge_broyden.cpp deleted file mode 100644 index 728c770441..0000000000 --- a/source/module_elecstate/module_charge/charge_broyden.cpp +++ /dev/null @@ -1,181 +0,0 @@ -#include "charge_mixing.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" -#include "module_base/global_variable.h" -#include "module_base/inverse_matrix.h" -#include "module_base/lapack_connector.h" -#include "module_base/parallel_reduce.h" -#include "module_base/memory.h" -#include "module_base/timer.h" - -void Charge_Mixing::Simplified_Broyden_mixing(const int &iter, - Charge* chr) -{ - ModuleBase::TITLE("Charge_Mixing","Simplified_Broyden_mixing"); - ModuleBase::timer::tick("Charge", "Broyden_mixing"); - //It is a simplified modified broyden_mixing method. - //Ref: D.D. Johnson PRB 38, 12807 (1988) - //Here the weight w0 of the error of the inverse Jacobian is set to 0 and the weight wn of - //the error of each previous iteration is set to same. - - // (1) - this->allocate_Broyden(); - - int iter_used = std::min(iter-1, mixing_ndim); - int ipos = iter-2 - int((iter-2)/mixing_ndim) * mixing_ndim; - if(iter > 1) - { -#ifdef _OPENMP -#pragma omp parallel for collapse(2) schedule(static, 128) -#endif - for(int is=0; isrhopw->npw; ++ig) - { - dF[ipos][is][ig] -= chr->rhog[is][ig]; - dn[ipos][is][ig] -= chr->rhog_save[is][ig]; - } - } - } -#ifdef _OPENMP -#pragma omp parallel for collapse(2) schedule(static, 128) -#endif - for(int is=0; isrhopw->npw; ++ig) - { - dF[mixing_ndim][is][ig] = chr->rhog[is][ig]; - dn[mixing_ndim][is][ig] = chr->rhog_save[is][ig]; - } - } - - if(iter_used > 0) - { - this->beta.create(iter_used, iter_used,false); - for(int i = 0; i < iter_used; ++i) - { - for(int j = i; j < iter_used; ++j) - { - beta(i,j) = rhog_dot_product( this->dF[i], this->dF[j] ); - if(j != i) - { - beta(j,i)=beta(i,j); - } - } - } - double * work = new double [iter_used]; - int * iwork = new int [iter_used]; - char uu='U'; - int info; - dsytrf_(&uu,&iter_used,beta.c,&iter_used,iwork,work,&iter_used,&info); - if(info != 0) ModuleBase::WARNING_QUIT("Charge_Mixing", "Error when factorizing beta."); - dsytri_(&uu,&iter_used,beta.c,&iter_used,iwork,work,&info); - if(info != 0) ModuleBase::WARNING_QUIT("Charge_Mixing", "Error when DSYTRI beta."); - for(int i = 0; i < iter_used; ++i) - { - for(int j = i + 1; j < iter_used; ++j) - { - beta(i,j) = beta(j,i); - } - } - for(int i = 0 ; i < iter_used ; ++i) - { - work[i] = rhog_dot_product( this->dF[i], chr->rhog ); - } - for(int i = 0 ; i < iter_used ; ++i) - { - double gamma0 = 0; - for(int j = 0; j < iter_used ; ++j) - { - gamma0 += beta(i,j) * work[j]; - } -#ifdef _OPENMP -#pragma omp parallel for collapse(2) schedule(static, 512) -#endif - for(int is=0; isrhopw->npw; ++ig) - { - chr->rhog[is][ig] -= gamma0 * dF[i][is][ig]; - chr->rhog_save[is][ig] -= gamma0 * dn[i][is][ig]; - } - } - - } - delete[] work; - delete[] iwork; - } - int inext = iter-1 - int((iter-1)/mixing_ndim) * mixing_ndim; - -#ifdef _OPENMP -#pragma omp parallel for collapse(2) schedule(static, 128) -#endif - for(int is=0; isrhopw->npw; ++ig) - { - dF[inext][is][ig] = dF[mixing_ndim][is][ig]; - dn[inext][is][ig] = dn[mixing_ndim][is][ig]; - } - } - - - for(int is=0; isrhopw->npw; ++ig) - { - chr->rhog_save[is][ig] += mixing_beta * chr->rhog[is][ig]; - } - this->rhopw->recip2real( chr->rhog_save[is], chr->rho[is]); - } - ModuleBase::timer::tick("Charge", "Broyden_mixing"); - return; -} - -void Charge_Mixing::allocate_Broyden() -{ - if(!initb) - { - int npdim = mixing_ndim + 1; // another array is used for temporarily store - this->dF = new std::complex**[npdim]; - this->dn = new std::complex**[npdim]; - - for (int i=0; i*[GlobalV::NSPIN]; - dn[i] = new std::complex*[GlobalV::NSPIN]; - for (int is=0; is[this->rhopw->npw]; - dn[i][is] = new std::complex[this->rhopw->npw]; - } - } - ModuleBase::Memory::record("ChgMix::dF", sizeof(std::complex) * GlobalV::NSPIN*npdim*this->rhopw->npw); - ModuleBase::Memory::record("ChgMix::dn", sizeof(std::complex) * GlobalV::NSPIN*npdim*this->rhopw->npw); - this->initb = true; - } - - return; -} - -void Charge_Mixing::deallocate_Broyden() -{ - if (initb) - { - for (int i=0; iinitb = false; - } -} \ No newline at end of file diff --git a/source/module_elecstate/module_charge/charge_mixing.cpp b/source/module_elecstate/module_charge/charge_mixing.cpp index 05799ad9d5..398e49716a 100644 --- a/source/module_elecstate/module_charge/charge_mixing.cpp +++ b/source/module_elecstate/module_charge/charge_mixing.cpp @@ -1,489 +1,483 @@ #include "charge_mixing.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" + +#include "module_base/element_elec_config.h" #include "module_base/inverse_matrix.h" +#include "module_base/module_mixing/broyden_mixing.h" +#include "module_base/module_mixing/plain_mixing.h" #include "module_base/parallel_reduce.h" #include "module_base/timer.h" -#include "module_base/element_elec_config.h" - +#include "module_hamilt_pw/hamilt_pwdft/global.h" Charge_Mixing::Charge_Mixing() { - rstep = 0; - dstep = rstep - 1;//alway like this. - initp = false; - initb = false; } Charge_Mixing::~Charge_Mixing() { - if (initp) - { - deallocate_Pulay(); - } - if (initb) - { - deallocate_Broyden(); - } + delete this->mixing; } -void Charge_Mixing::set_mixing -( - const std::string &mixing_mode_in, - const double &mixing_beta_in, - const int &mixing_ndim_in, - const double &mixing_gg0_in, - const bool &mixing_tau_in -) +void Charge_Mixing::set_mixing(const std::string& mixing_mode_in, + const double& mixing_beta_in, + const int& mixing_ndim_in, + const double& mixing_gg0_in, + const bool& mixing_tau_in) { this->mixing_mode = mixing_mode_in; this->mixing_beta = mixing_beta_in; this->mixing_ndim = mixing_ndim_in; - this->mixing_gg0 = mixing_gg0_in; //mohan add 2014-09-27 - this->mixing_tau = mixing_tau_in; + this->mixing_gg0 = mixing_gg0_in; // mohan add 2014-09-27 + this->mixing_tau = mixing_tau_in; + if (GlobalV::SCF_THR_TYPE == 1) + { + this->rho_mdata.resize(GlobalV::NSPIN, this->rhopw->npw, sizeof(std::complex)); + this->tau_mdata.resize(GlobalV::NSPIN, this->rhopw->npw, sizeof(std::complex)); + } + else + { + this->rho_mdata.resize(GlobalV::NSPIN, this->rhopw->nrxx, sizeof(double)); + this->tau_mdata.resize(GlobalV::NSPIN, this->rhopw->nrxx, sizeof(double)); + } - if(mixing_tau && mixing_mode == "broyden") - { - GlobalV::ofs_running << "Note : mixing_tau has only been implemented for plain and pulay mixing" << std::endl; - } + if (this->mixing_mode == "broyden") + { + this->mixing = new Base_Mixing::Broyden_Mixing(this->mixing_ndim); + } + else if (this->mixing_mode == "plain") + { + this->mixing = new Base_Mixing::Plain_Mixing(); + } + // else if(this->mixing_mode == "pulay") + // { + // this->mixing = new Base_Mixing::Pulay_Mixing(this->mixing_ndim); + // } + else + { + ModuleBase::WARNING_QUIT("Charge_Mixing", "This Mixing mode is not implemended yet,coming soon."); + } + if (GlobalV::SCF_THR_TYPE == 1) + { + this->mixing->init_mixing_data(this->rho_mdata, + this->rhopw->npw * GlobalV::NSPIN, + sizeof(std::complex)); + if ((XC_Functional::get_func_type() == 3 || XC_Functional::get_func_type() == 5) && mixing_tau) + this->mixing->init_mixing_data(this->tau_mdata, + this->rhopw->npw * GlobalV::NSPIN, + sizeof(std::complex)); + } + else + { + this->mixing->init_mixing_data(this->rho_mdata, this->rhopw->nrxx * GlobalV::NSPIN, sizeof(double)); + if ((XC_Functional::get_func_type() == 3 || XC_Functional::get_func_type() == 5) && mixing_tau) + this->mixing->init_mixing_data(this->tau_mdata, this->rhopw->nrxx * GlobalV::NSPIN, sizeof(double)); + } return; } +void Charge_Mixing::set_rhopw(ModulePW::PW_Basis* rhopw_in) +{ + this->rhopw = rhopw_in; +} + void Charge_Mixing::need_auto_set() { - this->autoset = true; + this->autoset = true; } void Charge_Mixing::auto_set(const double& bandgap_in, const UnitCell& ucell_) { - //auto set parameters once - if(!this->autoset) - { - return; - } - else { - this->autoset = false; - } - GlobalV::ofs_running<<"--------------AUTO-SET---------------"<mixing_beta = 0.2; - } - else - { - this->mixing_beta = 0.7; - } - GlobalV::ofs_running<<" Autoset mixing_beta to "<mixing_beta<mixing_gg0 = 1.5; - } - else - { - this->mixing_gg0 = 0.0; - } - GlobalV::ofs_running<<" Autoset mixing_gg0 to "<mixing_gg0<autoset) + { + return; + } + else + { + this->autoset = false; + } + GlobalV::ofs_running << "--------------AUTO-SET---------------" << std::endl; + // 0.2 for metal and 0.7 for others + if (bandgap_in * ModuleBase::Ry_to_eV < 1.0) + { + this->mixing_beta = 0.2; + } + else + { + this->mixing_beta = 0.7; + } + GlobalV::ofs_running << " Autoset mixing_beta to " << this->mixing_beta << std::endl; + bool has_trans_metal = false; + // find elements of cell + for (int it = 0; it < ucell_.ntype; it++) + { + if (ModuleBase::IsTransMetal.find(ucell_.atoms[it].ncpp.psd) != ModuleBase::IsTransMetal.end()) + { + if (ModuleBase::IsTransMetal.at(ucell_.atoms[it].ncpp.psd)) + { + has_trans_metal = true; + } + } + } + // auto set kerker mixing for trans metal system + if (has_trans_metal) + { + this->mixing_gg0 = 1.5; + } + else + { + this->mixing_gg0 = 0.0; + } + GlobalV::ofs_running << " Autoset mixing_gg0 to " << this->mixing_gg0 << std::endl; + GlobalV::ofs_running << "-------------------------------------" << std::endl; + // auto set for inhomogeneous system } double Charge_Mixing::get_drho(Charge* chr, const double nelec) { - for (int is=0; isrhopw->real2recip(chr->rho[is], chr->rhog[is]); + ModuleBase::TITLE("Charge_Mixing", "get_drho"); + ModuleBase::timer::tick("Charge_Mixing", "get_drho"); + double drho = 0.0; - ModuleBase::GlobalFunc::NOTE("Perform FFT on rho_save(r) to obtain rho_save(G)."); - this->rhopw->real2recip(chr->rho_save[is], chr->rhog_save[is]); + if (GlobalV::SCF_THR_TYPE == 1) + { + for (int is = 0; is < GlobalV::NSPIN; ++is) + { + ModuleBase::GlobalFunc::NOTE("Perform FFT on rho(r) to obtain rho(G)."); + this->rhopw->real2recip(chr->rho[is], chr->rhog[is]); + ModuleBase::GlobalFunc::NOTE("Perform FFT on rho_save(r) to obtain rho_save(G)."); + this->rhopw->real2recip(chr->rho_save[is], chr->rhog_save[is]); + } - ModuleBase::GlobalFunc::NOTE("Calculate the charge difference between rho(G) and rho_save(G)"); + ModuleBase::GlobalFunc::NOTE("Calculate the charge difference between rho(G) and rho_save(G)"); + std::vector> drhog(GlobalV::NSPIN * this->rhopw->npw); #ifdef _OPENMP -#pragma omp parallel for schedule(static, 512) +#pragma omp parallel for collapse(2) schedule(static, 512) #endif - for (int ig=0; igrhopw->npw; ig++) + for (int is = 0; is < GlobalV::NSPIN; ++is) { - chr->rhog[is][ig] -= chr->rhog_save[is][ig]; + for (int ig = 0; ig < this->rhopw->npw; ig++) + { + drhog[is * rhopw->npw + ig] = chr->rhog[is][ig] - chr->rhog_save[is][ig]; + } } - } - ModuleBase::GlobalFunc::NOTE("Calculate the norm of the Residual std::vector: < R[rho] | R[rho_save] >"); - double scf_thr = this->rhog_dot_product( chr->rhog, chr->rhog); - - if(GlobalV::test_charge)GlobalV::ofs_running << " scf_thr from rhog_dot_product is " << scf_thr << std::endl; - - // This is a temporary method to choose the type of scf_thr, in order to test different scf_thr_type. - // Charge mixing will be refactored later. - if(GlobalV::SCF_THR_TYPE == 1 && !GlobalV::test_charge) - { - return scf_thr; - } - - // scf_thr calculated from real space. - double scf_thr2 = 0.0; - for(int is=0; is"); + drho = this->inner_dot_recip(drhog.data(), drhog.data()); + } + else + { + // Note: Maybe it is wrong. + // The inner_dot_real function (L1-norm) is different from that (L2-norm) in mixing. + for (int is = 0; is < GlobalV::NSPIN; is++) + { + if (is != 0 && is != 3 && GlobalV::DOMAG_Z) + { + continue; + } #ifdef _OPENMP -#pragma omp parallel for reduction(+:scf_thr2) +#pragma omp parallel for reduction(+ : drho) #endif - for(int ir=0; irrhopw->nrxx; ir++) - { - scf_thr2 += std::abs( chr->rho[is][ir] - chr->rho_save[is][ir] ); - } - } - - Parallel_Reduce::reduce_double_pool( scf_thr2 ); - assert( nelec != 0); - assert( GlobalC::ucell.omega > 0); - assert( this->rhopw->nxyz > 0); - scf_thr2 *= GlobalC::ucell.omega / static_cast( this->rhopw->nxyz ); - scf_thr2 /= nelec; - if(GlobalV::test_charge)GlobalV::ofs_running << " scf_thr from real space grid is " << scf_thr2 << std::endl; - - // mohan add 2011-01-22 - //if(LINEAR_SCALING && LOCAL_BASIS) xiaohui modify 2013-09-01 - if(GlobalV::SCF_THR_TYPE == 2) - { - scf_thr = scf_thr2; - } - return scf_thr; + for (int ir = 0; ir < this->rhopw->nrxx; ir++) + { + drho += std::abs(chr->rho[is][ir] - chr->rho_save[is][ir]); + } + } + Parallel_Reduce::reduce_double_pool(drho); + assert(nelec != 0); + assert(GlobalC::ucell.omega > 0); + assert(this->rhopw->nxyz > 0); + drho *= GlobalC::ucell.omega / static_cast(this->rhopw->nxyz); + drho /= nelec; + } + + ModuleBase::timer::tick("Charge_Mixing", "get_drho"); + return drho; } -void Charge_Mixing::mix_rho(const int &iter, Charge* chr) +void Charge_Mixing::mix_rho_recip(const int& iter, Charge* chr) { - ModuleBase::TITLE("Charge_Mixing","mix_rho"); - ModuleBase::timer::tick("Charge", "mix_rho"); - - // the charge before mixing. - double **rho123 = new double*[GlobalV::NSPIN]; - for(int is=0; isrhopw->nrxx]; - if(is!=0 && is!=3 && GlobalV::DOMAG_Z) - { - ModuleBase::GlobalFunc::ZEROS(rho123[is], this->rhopw->nrxx); - continue; - } -#ifdef _OPENMP -#pragma omp parallel for schedule(static, 512) -#endif - for(int ir=0; irrhopw->nrxx; ++ir) - { - rho123[is][ir] = chr->rho[is][ir]; - } - } - - double **kin_r123; - if ((XC_Functional::get_func_type() == 3 || XC_Functional::get_func_type() == 5) && mixing_tau) + // electronic density + // rhog and rhog_save are calculated in get_drho() function + std::complex* rhog_in = chr->rhog_save[0]; + std::complex* rhog_out = chr->rhog[0]; + + auto screen = std::bind(&Charge_Mixing::Kerker_screen_recip, this, std::placeholders::_1); + this->mixing->push_data(this->rho_mdata, rhog_in, rhog_out, screen, true); + + auto inner_dot = std::bind(&Charge_Mixing::inner_dot_recip, this, std::placeholders::_1, std::placeholders::_2); + this->mixing->cal_coef(this->rho_mdata, inner_dot); + + this->mixing->mix_data(this->rho_mdata, rhog_out); + + for (int is = 0; is < GlobalV::NSPIN; is++) { - kin_r123 = new double*[GlobalV::NSPIN]; - for(int is=0; isrhopw->nrxx]; -#ifdef _OPENMP -#pragma omp parallel for schedule(static, 512) -#endif - for(int ir=0; irrhopw->nrxx; ++ir) - { - kin_r123[is][ir] = chr->kin_r[is][ir]; - } - } - } - - if ( this->mixing_mode == "plain") + this->rhopw->recip2real(chr->rhog[is], chr->rho[is]); + } + + // For kinetic energy density + if ((XC_Functional::get_func_type() == 3 || XC_Functional::get_func_type() == 5) && mixing_tau) { - this->plain_mixing(chr); + std::vector> taug_in(GlobalV::NSPIN * this->rhopw->npw); + std::vector> taug_out(GlobalV::NSPIN * this->rhopw->npw); + for (int is = 0; is < GlobalV::NSPIN; ++is) + { + this->rhopw->real2recip(chr->kin_r[is], &taug_out[is * rhopw->npw]); + this->rhopw->real2recip(chr->kin_r_save[is], &taug_in[is * rhopw->npw]); + } + // Note: there is no kerker modification for tau because I'm not sure + // if we should have it. If necessary we can try it in the future. + this->mixing->push_data(this->tau_mdata, taug_in.data(), taug_out.data(), nullptr, false); + + this->mixing->mix_data(this->tau_mdata, taug_out.data()); + + for (int is = 0; is < GlobalV::NSPIN; is++) + { + this->rhopw->recip2real(&taug_out[is * rhopw->npw], chr->kin_r[is]); + } } - else if ( this->mixing_mode == "pulay") + + return; +} + +void Charge_Mixing::mix_rho_real(const int& iter, Charge* chr) +{ + // electronic density + double* rhor_in = chr->rho_save[0]; + double* rhor_out = chr->rho[0]; + + auto screen = std::bind(&Charge_Mixing::Kerker_screen_real, this, std::placeholders::_1); + this->mixing->push_data(this->rho_mdata, rhor_in, rhor_out, screen, true); + + auto inner_dot = std::bind(&Charge_Mixing::inner_dot_real, this, std::placeholders::_1, std::placeholders::_2); + this->mixing->cal_coef(this->rho_mdata, inner_dot); + + this->mixing->mix_data(this->rho_mdata, rhor_out); + + double *taur_out, *taur_in; + if ((XC_Functional::get_func_type() == 3 || XC_Functional::get_func_type() == 5) && mixing_tau) { - this->Pulay_mixing(chr); + taur_in = chr->kin_r_save[0]; + taur_out = chr->kin_r[0]; + // Note: there is no kerker modification for tau because I'm not sure + // if we should have it. If necessary we can try it in the future. + this->mixing->push_data(this->tau_mdata, taur_in, taur_out, nullptr, false); + + this->mixing->mix_data(this->tau_mdata, taur_out); } - else if ( this->mixing_mode == "broyden") +} + +void Charge_Mixing::mix_rho(const int& iter, Charge* chr) +{ + ModuleBase::TITLE("Charge_Mixing", "mix_rho"); + ModuleBase::timer::tick("Charge", "mix_rho"); + + if (GlobalV::SCF_THR_TYPE == 1) { - this->Simplified_Broyden_mixing(iter, chr); + mix_rho_recip(iter, chr); } else { - ModuleBase::WARNING_QUIT("Charge_Mixing","Not implemended yet,coming soon."); + mix_rho_real(iter, chr); } - // mohan add 2012-06-05 - // rho_save is the charge before mixing - for(int is=0; isrhopw->nrxx; ++ir) - { - chr->rho_save[is][ir] = rho123[is][ir]; - } - } - - for(int is=0; is* drhog) +{ + if (this->mixing_gg0 <= 0.0) + return; + const double fac = this->mixing_gg0; + const double gg0 = std::pow(fac * 0.529177 / GlobalC::ucell.tpiba, 2); #ifdef _OPENMP #pragma omp parallel for collapse(2) schedule(static, 512) #endif - for(int is=0; isrhopw->nrxx; ++ir) - { - chr->kin_r_save[is][ir] = kin_r123[is][ir]; - } - } - - for(int is=0; isrhopw->npw; ++ig) + { + double gg = this->rhopw->gg[ig]; + double filter_g = std::max(gg / (gg + gg0), 0.1); + drhog[is * this->rhopw->npw + ig] *= filter_g; + } + } + return; +} - if(new_e_iteration) new_e_iteration = false; +void Charge_Mixing::Kerker_screen_real(double* drhor) +{ + std::vector> drhog(this->rhopw->npw * GlobalV::NSPIN); + for (int is = 0; is < GlobalV::NSPIN; ++is) + { + this->rhopw->real2recip(drhor + is * this->rhopw->nrxx, drhog.data() + is * this->rhopw->npw); + } + Kerker_screen_recip(drhog.data()); + for (int is = 0; is < GlobalV::NSPIN; ++is) + { + this->rhopw->recip2real(drhog.data() + is * this->rhopw->npw, drhor + is * this->rhopw->nrxx); + } +} - ModuleBase::timer::tick("Charge","mix_rho"); - return; +double Charge_Mixing::inner_dot_recip(std::complex* rho1, std::complex* rho2) +{ + std::complex** rho1_2d = new std::complex*[GlobalV::NSPIN]; + std::complex** rho2_2d = new std::complex*[GlobalV::NSPIN]; + for (int is = 0; is < GlobalV::NSPIN; is++) + { + rho1_2d[is] = rho1 + is * this->rhopw->npw; + rho2_2d[is] = rho2 + is * this->rhopw->npw; + } + double result = this->rhog_dot_product(rho1_2d, rho2_2d); + delete[] rho1_2d; + delete[] rho2_2d; + return result; } -void Charge_Mixing::plain_mixing(Charge* chr) const +double Charge_Mixing::inner_dot_real(double* rho1, double* rho2) { - ModuleBase::timer::tick("Charge", "plain_mixing"); - // if mixing_beta == 1, each electron iteration, - // use all new charge density, - // on the contrary, if mixing_beta == 0, - // no new charge will be generated! - const double mix_old = 1 - mixing_beta; - -//xiaohui add 2014-12-09 - for (int is=0; ismixing_gg0 > 0.0) - { - double* Rrho = new double[this->rhopw->nrxx]; - std::complex *kerpulay = new std::complex[this->rhopw->npw]; - double* kerpulayR = new double[this->rhopw->nrxx]; -#ifdef _OPENMP -#pragma omp parallel for schedule(static, 512) -#endif - for(int ir=0; irrhopw->nrxx; ir++) - { - Rrho[ir] = chr->rho[is][ir] - chr->rho_save[is][ir]; - } - this->rhopw->real2recip(Rrho, kerpulay); - - const double fac = this->mixing_gg0; - const double gg0 = std::pow(fac * 0.529177 / GlobalC::ucell.tpiba, 2); - double* filter_g = new double[this->rhopw->npw]; -#ifdef _OPENMP -#pragma omp parallel for schedule(static, 256) -#endif - for(int ig=0; igrhopw->npw; ig++) - { - double gg = this->rhopw->gg[ig]; - filter_g[ig] = std::max(gg / (gg + gg0), 0.1); - - kerpulay[ig] = (1 - filter_g[ig]) * kerpulay[ig]; - } - this->rhopw->recip2real(kerpulay, kerpulayR); -#ifdef _OPENMP -#pragma omp parallel for schedule(static, 128) -#endif - for(int ir=0; irrhopw->nrxx; ir++) - { - Rrho[ir] = Rrho[ir] - kerpulayR[ir]; - chr->rho[is][ir] = Rrho[ir] * mixing_beta + chr->rho_save[is][ir]; - chr->rho_save[is][ir] = chr->rho[is][ir]; - } - - delete[] Rrho; - delete[] kerpulay; - delete[] kerpulayR; - delete[] filter_g; - } - else - { -#ifdef _OPENMP -#pragma omp parallel for schedule(static, 256) -#endif - for (int ir=0; irrhopw->nrxx; ir++) - { - chr->rho[is][ir] = chr->rho[is][ir]*mixing_beta + mix_old*chr->rho_save[is][ir]; - chr->rho_save[is][ir] = chr->rho[is][ir]; - } - } - - if ((XC_Functional::get_func_type() == 3 || XC_Functional::get_func_type() == 5) && mixing_tau) - { + double rnorm = 0.0; #ifdef _OPENMP -#pragma omp parallel for schedule(static, 256) +#pragma omp parallel for reduction(+ : rnorm) #endif - for (int ir=0; irrhopw->nrxx; ir++) - { - chr->kin_r[is][ir] = chr->kin_r[is][ir]*mixing_beta + mix_old*chr->kin_r_save[is][ir]; - chr->kin_r_save[is][ir] = chr->kin_r[is][ir]; - } - } - - } - ModuleBase::timer::tick("Charge", "plain_mixing"); - return; + for (int ir = 0; ir < this->rhopw->nrxx * GlobalV::NSPIN; ++ir) + { + rnorm += rho1[ir] * rho2[ir]; + } + Parallel_Reduce::reduce_double_pool(rnorm); + return rnorm; } -double Charge_Mixing::rhog_dot_product( - const std::complex*const*const rhog1, - const std::complex*const*const rhog2 -) const +double Charge_Mixing::rhog_dot_product(const std::complex* const* const rhog1, + const std::complex* const* const rhog2) const { - ModuleBase::TITLE("Charge_Mixing","rhog_dot_product"); - ModuleBase::timer::tick("Charge_Mixing","rhog_dot_product"); + ModuleBase::TITLE("Charge_Mixing", "rhog_dot_product"); + ModuleBase::timer::tick("Charge_Mixing", "rhog_dot_product"); static const double fac = ModuleBase::e2 * ModuleBase::FOUR_PI / GlobalC::ucell.tpiba2; static const double fac2 = ModuleBase::e2 * ModuleBase::FOUR_PI / (ModuleBase::TWO_PI * ModuleBase::TWO_PI); double sum = 0.0; - - auto part_of_noncolin = [&]() // Peize Lin change goto to function at 2020.01.31 - { - double sum = 0.0; + + auto part_of_noncolin = [&]() // Peize Lin change goto to function at 2020.01.31 + { + double sum = 0.0; #ifdef _OPENMP -#pragma omp parallel for reduction(+:sum) +#pragma omp parallel for reduction(+ : sum) #endif - for (int ig=0; igrhopw->npw; ++ig) - { - if(this->rhopw->gg[ig]<1e-8) continue; - sum += ( conj( rhog1[0][ig] )* rhog2[0][ig] ).real() / this->rhopw->gg[ig]; - } - sum *= fac; - return sum; - }; - - switch ( GlobalV::NSPIN ) + for (int ig = 0; ig < this->rhopw->npw; ++ig) + { + if (this->rhopw->gg[ig] < 1e-8) + continue; + sum += (conj(rhog1[0][ig]) * rhog2[0][ig]).real() / this->rhopw->gg[ig]; + } + sum *= fac; + return sum; + }; + + switch (GlobalV::NSPIN) { - case 1: - sum += part_of_noncolin(); - break; + case 1: + sum += part_of_noncolin(); + break; - case 2: - { - // (1) First part of density error. + case 2: { + // (1) First part of density error. #ifdef _OPENMP -#pragma omp parallel for reduction(+:sum) +#pragma omp parallel for reduction(+ : sum) #endif - for (int ig=0; igrhopw->npw; ++ig) - { - if(this->rhopw->gg[ig]<1e-8) continue; - sum += ( conj( rhog1[0][ig]+rhog1[1][ig] ) * (rhog2[0][ig]+rhog2[1][ig]) ).real() / this->rhopw->gg[ig]; - } - sum *= fac; + for (int ig = 0; ig < this->rhopw->npw; ++ig) + { + if (this->rhopw->gg[ig] < 1e-8) + continue; + sum += (conj(rhog1[0][ig] + rhog1[1][ig]) * (rhog2[0][ig] + rhog2[1][ig])).real() / this->rhopw->gg[ig]; + } + sum *= fac; - if(GlobalV::GAMMA_ONLY_PW) - { - sum *= 2.0; - } + if (GlobalV::GAMMA_ONLY_PW) + { + sum *= 2.0; + } - // (2) Second part of density error. - // including |G|=0 term. - double sum2 = 0.0; + // (2) Second part of density error. + // including |G|=0 term. + double sum2 = 0.0; - sum2 += fac2 * ( conj( rhog1[0][0]-rhog1[1][0] ) * ( rhog2[0][0]-rhog2[1][0] ) ).real(); + sum2 += fac2 * (conj(rhog1[0][0] - rhog1[1][0]) * (rhog2[0][0] - rhog2[1][0])).real(); - double mag = 0.0; + double mag = 0.0; #ifdef _OPENMP -#pragma omp parallel for reduction(+:mag) +#pragma omp parallel for reduction(+ : mag) #endif - for (int ig=0; igrhopw->npw; ig++) - { - mag += ( conj( rhog1[0][ig]-rhog1[1][ig] ) * ( rhog2[0][ig]-rhog2[1][ig] ) ).real(); - } - mag *= fac2; - - //if(GlobalV::GAMMA_ONLY_PW); - if(GlobalV::GAMMA_ONLY_PW) // Peize Lin delete ; 2020.01.31 - { - mag *= 2.0; - } - - //std::cout << " sum=" << sum << " mag=" << mag << std::endl; - sum2 += mag; - sum += sum2; - break; - } - case 4: - // non-collinear spin, added by zhengdy - if(!GlobalV::DOMAG&&!GlobalV::DOMAG_Z) - sum += part_of_noncolin(); - else - { - //another part with magnetization + for (int ig = 0; ig < this->rhopw->npw; ig++) + { + mag += (conj(rhog1[0][ig] - rhog1[1][ig]) * (rhog2[0][ig] - rhog2[1][ig])).real(); + } + mag *= fac2; + + // if(GlobalV::GAMMA_ONLY_PW); + if (GlobalV::GAMMA_ONLY_PW) // Peize Lin delete ; 2020.01.31 + { + mag *= 2.0; + } + + // std::cout << " sum=" << sum << " mag=" << mag << std::endl; + sum2 += mag; + sum += sum2; + break; + } + case 4: + // non-collinear spin, added by zhengdy + if (!GlobalV::DOMAG && !GlobalV::DOMAG_Z) + sum += part_of_noncolin(); + else + { + // another part with magnetization #ifdef _OPENMP -#pragma omp parallel for reduction(+:sum) +#pragma omp parallel for reduction(+ : sum) #endif - for (int ig=0; igrhopw->npw; ig++) - { - if(ig==this->rhopw->ig_gge0) continue; - sum += ( conj( rhog1[0][ig] )* rhog2[0][ig] ).real() / this->rhopw->gg[ig]; - } - sum *= fac; - const int ig0 = this->rhopw->ig_gge0; - if(ig0 > 0) - { - sum += fac2 * ((conj( rhog1[1][ig0])*rhog2[1][ig0]).real() + - (conj( rhog1[2][ig0])*rhog2[2][ig0]).real() + - (conj( rhog1[3][ig0])*rhog2[3][ig0]).real()); - } - double fac3 = fac2; - if(GlobalV::GAMMA_ONLY_PW) - { - fac3 *= 2.0; - } + for (int ig = 0; ig < this->rhopw->npw; ig++) + { + if (ig == this->rhopw->ig_gge0) + continue; + sum += (conj(rhog1[0][ig]) * rhog2[0][ig]).real() / this->rhopw->gg[ig]; + } + sum *= fac; + const int ig0 = this->rhopw->ig_gge0; + if (ig0 > 0) + { + sum += fac2 + * ((conj(rhog1[1][ig0]) * rhog2[1][ig0]).real() + (conj(rhog1[2][ig0]) * rhog2[2][ig0]).real() + + (conj(rhog1[3][ig0]) * rhog2[3][ig0]).real()); + } + double fac3 = fac2; + if (GlobalV::GAMMA_ONLY_PW) + { + fac3 *= 2.0; + } #ifdef _OPENMP -#pragma omp parallel for reduction(+:sum) +#pragma omp parallel for reduction(+ : sum) #endif - for (int ig=0; igrhopw->npw; ig++) - { - if(ig == ig0) continue; - sum += fac3 * ((conj( rhog1[1][ig])*rhog2[1][ig]).real() + - (conj( rhog1[2][ig])*rhog2[2][ig]).real() + - (conj( rhog1[3][ig])*rhog2[3][ig]).real()); - } - } - break; + for (int ig = 0; ig < this->rhopw->npw; ig++) + { + if (ig == ig0) + continue; + sum += fac3 + * ((conj(rhog1[1][ig]) * rhog2[1][ig]).real() + (conj(rhog1[2][ig]) * rhog2[2][ig]).real() + + (conj(rhog1[3][ig]) * rhog2[3][ig]).real()); + } + } + break; } - Parallel_Reduce::reduce_double_pool( sum ); + Parallel_Reduce::reduce_double_pool(sum); - ModuleBase::timer::tick("Charge_Mixing","rhog_dot_product"); + ModuleBase::timer::tick("Charge_Mixing", "rhog_dot_product"); - sum *= GlobalC::ucell.omega * 0.5; + sum *= GlobalC::ucell.omega * 0.5; return sum; } - diff --git a/source/module_elecstate/module_charge/charge_mixing.h b/source/module_elecstate/module_charge/charge_mixing.h index 5cfb6bf492..994081e1f0 100644 --- a/source/module_elecstate/module_charge/charge_mixing.h +++ b/source/module_elecstate/module_charge/charge_mixing.h @@ -1,51 +1,46 @@ -//================================= -// Mohan add 2010-02-01 -//================================= + #ifndef CHARGE_MIXING_H #define CHARGE_MIXING_H - -//================================== -// (1) Plain Mixing -// (2) KerKer Mixing -// (3) Pulay Mixing -// (4) Modified Broden Mixing -//=================================== +#include "charge.h" #include "module_base/global_function.h" #include "module_base/global_variable.h" -#include "module_base/matrix.h" +#include "module_base/module_mixing/mixing.h" #include "module_cell/unitcell.h" -#include "charge.h" class Charge_Mixing { - public: - Charge_Mixing(); - ~Charge_Mixing(); + public: + Charge_Mixing(); + ~Charge_Mixing(); + Base_Mixing::Mixing* mixing = nullptr; + Base_Mixing::Mixing_Data rho_mdata; + Base_Mixing::Mixing_Data tau_mdata; + + void mix_rho(const int& iter, Charge* chr); + void mix_rho_recip(const int& iter, Charge* chr); + void mix_rho_real(const int& iter, Charge* chr); -//====================================== -// General interfaces, in charge_mixing.cpp -//====================================== - void set_mixing - ( - const std::string &mixing_mode_in, - const double &mixing_beta_in, - const int &mixing_ndim_in, - const double &mixing_gg0_in, - const bool &mixing_tau_in - );//mohan add mixing_gg0_in 2014-09-27 + void Kerker_screen_recip(std::complex* rhog); + void Kerker_screen_real(double* rho); - void need_auto_set(); - void auto_set(const double& bandgap_in, const UnitCell& ucell_); + double inner_dot_recip(std::complex* rho1, std::complex* rho2); + double inner_dot_real(double* rho1, double* rho2); - double get_drho(Charge* chr, const double nelec); + //====================================== + // General interfaces, in charge_mixing.cpp + //====================================== + void set_mixing(const std::string& mixing_mode_in, + const double& mixing_beta_in, + const int& mixing_ndim_in, + const double& mixing_gg0_in, + const bool& mixing_tau_in); // mohan add mixing_gg0_in 2014-09-27 - void mix_rho(const int &iter, Charge* chr);// mix rho + void need_auto_set(); + void auto_set(const double& bandgap_in, const UnitCell& ucell_); - //for Pulay method - //if first electronic step, then reset charge mixing - void reset(); + double get_drho(Charge* chr, const double nelec); - // init pwrho, sunliang add 2023-05-08 - void set_rhopw(ModulePW::PW_Basis* rhopw_in); + // init pwrho, sunliang add 2023-05-08 + void set_rhopw(ModulePW::PW_Basis* rhopw_in); // extracting parameters // normally these parameters will not be used @@ -56,93 +51,24 @@ class Charge_Mixing int get_mixing_ndim() const {return mixing_ndim;} double get_mixing_gg0() const {return mixing_gg0;} - int get_totstep() const {return totstep;} - int get_rstep() const {return rstep;} - int get_dstep() const {return dstep;} - int get_idstep() const {return idstep;} - double* get_alpha() const {return alpha;} - - private: - -//====================================== -// General parameters -//====================================== + private: + //====================================== + // General parameters + //====================================== std::string mixing_mode; double mixing_beta; int mixing_ndim; - double mixing_gg0; //mohan add 2014-09-27 - bool mixing_tau; + double mixing_gg0; // mohan add 2014-09-27 + bool mixing_tau; bool new_e_iteration; - ModulePW::PW_Basis* rhopw = nullptr; - -//====================================== -// simple plain mixing method, in charge_mixing.cpp -//====================================== - void plain_mixing(Charge* chr) const; - - double rhog_dot_product(const std::complex*const*const rhog1, const std::complex*const*const rhog2) const; - -//====================================== -// Pulay mixing method, in charge_pulay.cpp -//====================================== - - void Pulay_mixing(Charge* chr); - - bool initp; // p stands for pulay algorithms - void allocate_Pulay(); - void deallocate_Pulay(); - - // auxiliary variables / subroutines - int irstep; //mohan add 2012-02-10 - int idstep; - int totstep; - int rstep; // the record step; - int dstep; // Delta step " dstep = rstep-1 ". - double* alpha; // - sum (Abar * dRR) - - double*** Rrho;// Rrho(i) = rho(i) - rho_save(i), (GlobalV::NSPIN, rstep, pw.nrxx) - double*** dRrho;// dRrho(i) = Rrho(i+1) - Rrho(i), (GlobalV::NSPIN, dstep, pw.nrxx) - double*** drho;// drho(i)= rho_save(i+1) - rho_save2(i), (GlobalV::NSPIN, dstep, pw.nrxx) - double** rho_save2;//rho_save: rho_in, rho_save2: rho_in(last step) - - double*** Rtau;//same things, but for kinetic energy density - double*** dRtau; - double*** dtau; - double** tau_save2; - - ModuleBase::matrix Abar; // ^{-1} - double* dRR; // - - void generate_datas(const int &irstep, const int &idstep, const int &totstep, Charge* chr); - void generate_Abar(ModuleBase::matrix &A)const; - void inverse_preA(const int &dim, ModuleBase::matrix &preA)const; - void inverse_real_symmetry_matrix(ModuleBase::matrix &A)const; // indicate the spin. - void generate_dRR(const int &m); - void generate_alpha(); - void generate_new_rho(const int &is,const int &m, Charge* chr); - - void generate_residual_vector(double *residual, const double* rho_out, const double* rho_in)const; - -//====================================== -// Broyden mixing method, in charge_broyden.cpp -//====================================== - - void Simplified_Broyden_mixing(const int &iter, - Charge* chr); //qianrui created 2021-5-15 - - bool initb; // b stands for Broyden algorithms. - void allocate_Broyden(); - void deallocate_Broyden(); - - ModuleBase::matrix beta; // (dstep, dstep) - - std::complex*** dF; // dF(i) = rhog(i) - rhog_save(i), (GlobalV::NSPIN, rstep, rhopw->npw) - std::complex*** dn; // dn(i) = rhog(i+1) - rhog(i), (GlobalV::NSPIN, rstep, rhopw->npw) + ModulePW::PW_Basis* rhopw = nullptr; + bool autoset = false; - private: - bool autoset = false; + private: + double rhog_dot_product(const std::complex* const* const rhog1, + const std::complex* const* const rhog2) const; }; #endif diff --git a/source/module_elecstate/module_charge/charge_pulay.cpp b/source/module_elecstate/module_charge/charge_pulay.cpp deleted file mode 100644 index 899a055e1d..0000000000 --- a/source/module_elecstate/module_charge/charge_pulay.cpp +++ /dev/null @@ -1,696 +0,0 @@ -#include "charge_mixing.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" -#include "module_base/inverse_matrix.h" -#include "module_base/parallel_reduce.h" -#include "module_base/memory.h" -#include "module_base/tool_threading.h" -#include "module_base/timer.h" - -static inline double calculate_residual_norm(int nrxx, double *residual1, double* residual2) -{ - // calculate the norm of the residual std::vector: - // (the target to minimize in Pulay's algorithm) - double rnorm = 0.0; -#ifdef _OPENMP -#pragma omp parallel for reduction(+:rnorm) -#endif - for(int ir=0; irmixing_ndim; - dstep = this->mixing_ndim - 1; - assert(dstep>0); - - // (1) allocate - this->allocate_Pulay(); - - if (irstep==rstep) irstep=0; - if (idstep==dstep) idstep=0; - - if(GlobalV::test_charge)ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"irstep",irstep); - if(GlobalV::test_charge)ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"idstep",idstep); - if(GlobalV::test_charge)ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"totstep",totstep); - - //---------------------------------------------- - // calculate "dR^{i} = R^{i+1} - R^{i}" - // calculate "drho^{i} = rho^{i+1} - rho^{i}" - //---------------------------------------------- - this->generate_datas(irstep, idstep, totstep, chr); - - // not enough steps, not full matrix. - if(totstep < dstep) - { - int premix = 1; - - // mohan update 2011-06-14 - if(totstep==0) premix = 2; - - if(premix == 1) - { - this->generate_Abar(Abar); - - //----------------------------- - // inverse part of the matrix. - //----------------------------- - const int predim = idstep+1; - ModuleBase::matrix preA(predim, predim); - for(int i=0; iinverse_preA(predim,preA); - - - //---------------------------------------------- - // get the information from part of the matrix. - //---------------------------------------------- - Abar.zero_out(); - for(int i=0; igenerate_dRR(irstep); - - this->generate_alpha(); - - for(int is=0; isgenerate_new_rho(is,irstep,chr); - } - } - - if(premix == 2) - { - // if not enough step, take kerker mixing method. - this->plain_mixing(chr); - } - - if(totstep>0) - { - ++idstep; - } - ++irstep; - ++totstep; - } - else - { - // generate matrix A = - this->generate_Abar(Abar); - - // inverse A matrix to become Abar. - this->inverse_real_symmetry_matrix(Abar); - - this->generate_dRR(irstep); - - this->generate_alpha(); - - for(int is=0; isgenerate_new_rho(is,irstep,chr); - } - - ++irstep; - ++idstep; - ++totstep; - } - - ModuleBase::timer::tick("Charge", "Pulay_mixing"); - return; -} - -void Charge_Mixing::reset() // Peize Lin add 2018-11-01 -{ - this->new_e_iteration = true; - - irstep = 0; - idstep = 0; - totstep = 0; - - // liuyu add 2023-03-29 - // if md_prec_level == 2, charge mixing should re-allocate - // due to the change of FFT grids - if (GlobalV::md_prec_level == 2) - { - if (this->mixing_mode == "pulay") - { - this->deallocate_Pulay(); - } - else if (this->mixing_mode == "broyden") - { - this->deallocate_Broyden(); - } - } -} - -void Charge_Mixing::set_rhopw(ModulePW::PW_Basis* rhopw_in) -{ - this->rhopw = rhopw_in; -} - -void Charge_Mixing::allocate_Pulay() -{ - auto zeros_kernel = [&](int num_threads, int thread_id) - { - int beg, len; - ModuleBase::TASK_DIST_1D(num_threads, thread_id, this->rhopw->nrxx, beg, len); - for(int i=0; iinitp) - { - ModuleBase::TITLE("Charge_Mixing","allocate_pulay"); - ModuleBase::GlobalFunc::NOTE("rstep is used to record Rrho"); - if(GlobalV::test_charge)ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"rstep",rstep); - ModuleBase::GlobalFunc::NOTE("dstep is used to record dRrho, drho"); - if(GlobalV::test_charge)ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"dstep",dstep); - assert(rstep>1); - dstep = rstep - 1; - - // (1) allocate Rrho[i]: rho_out[i] - rho_in[i] - this->Rrho = new double**[GlobalV::NSPIN]; - for (int is=0; isrhopw->nrxx]; - } - } - ModuleBase::Memory::record("ChgMix::Rrho", sizeof(double) * GlobalV::NSPIN*rstep*this->rhopw->nrxx); - - // (2) allocate "dRrho[i] = Rrho[i+1] - Rrho[i]" of the last few steps. - // allocate "drho[i] = rho[i+1] - rho[i]" of the last few steps. - // allocate rho_save2: rho[i] of the last few steps. - this->dRrho = new double**[GlobalV::NSPIN]; - this->drho = new double**[GlobalV::NSPIN]; - this->rho_save2 = new double*[GlobalV::NSPIN]; - - for (int is=0; isrhopw->nrxx]; - - for (int i=0; irhopw->nrxx]; - drho[is][i] = new double[this->rhopw->nrxx]; - } - } - ModuleBase::Memory::record("ChgMix::dRrho", sizeof(double) * GlobalV::NSPIN*dstep*this->rhopw->nrxx); - ModuleBase::Memory::record("ChgMix::drho", sizeof(double) * GlobalV::NSPIN*dstep*this->rhopw->nrxx); - ModuleBase::Memory::record("ChgMix::rho_save2", sizeof(double) * GlobalV::NSPIN*this->rhopw->nrxx); - - if ((XC_Functional::get_func_type() == 3 || XC_Functional::get_func_type() == 5) && mixing_tau) - { - this->Rtau = new double**[GlobalV::NSPIN]; - for (int is=0; isrhopw->nrxx]; - } - } - ModuleBase::Memory::record("ChgMix::Rtau", sizeof(double) * GlobalV::NSPIN*rstep*this->rhopw->nrxx); - - this->dRtau = new double**[GlobalV::NSPIN]; - this->dtau = new double**[GlobalV::NSPIN]; - this->tau_save2 = new double*[GlobalV::NSPIN]; - - for (int is=0; isrhopw->nrxx]; - - for (int i=0; irhopw->nrxx]; - dtau[is][i] = new double[this->rhopw->nrxx]; - } - } - ModuleBase::Memory::record("ChgMix::dRtau", sizeof(double) * GlobalV::NSPIN*dstep*this->rhopw->nrxx); - ModuleBase::Memory::record("ChgMix::dtau", sizeof(double) * GlobalV::NSPIN*dstep*this->rhopw->nrxx); - ModuleBase::Memory::record("ChgMix::tau_save2", sizeof(double) * GlobalV::NSPIN*this->rhopw->nrxx); - } - - ModuleBase::GlobalFunc::NOTE("Allocate Abar = , dimension = dstep."); - this->Abar.create(dstep, dstep); - ModuleBase::Memory::record("ChgMix::Abar", sizeof(double) * dstep*dstep); - - // (4) allocate dRR = - ModuleBase::GlobalFunc::NOTE("Allocate dRR = < dR | R >, dimension = dstep"); - this->dRR = new double[dstep]; - - // (5) allocate alpha - ModuleBase::GlobalFunc::NOTE("Allocate alpha, dimension = dstep"); - this->alpha = new double[dstep]; - - // (6) zeros all arrays - ModuleBase::OMP_PARALLEL(zeros_kernel); - - this->initp = true; - } - - // mohan add 2010-07-16 - if(this->new_e_iteration) - { - ModuleBase::OMP_PARALLEL(zeros_kernel); - } - return; -} - -void Charge_Mixing::deallocate_Pulay() -{ - if (!this->initp) return; - // delete: Rrho[i] = rho_out[i] - rho_in[i]; - for (int is=0; isrhopw->nrxx) - for (int is=0; isinitp = false; -} - -// calculate < dR | dR > -// if spin is considered, double the size. -// < dR1,dR2 | dR1,dR2 > = < dR1 | dR1 > + < dR2 | dR2 > -void Charge_Mixing::generate_Abar(ModuleBase::matrix &A)const -{ - int step = 0; - - step=dstep; - - A.zero_out(); - - for(int is=0; isrhopw->nrxx, this->dRrho[is][j], this->dRrho[is][i] ); - if ((XC_Functional::get_func_type() == 3 || XC_Functional::get_func_type() == 5) && mixing_tau) - { - A(i,j) += calculate_residual_norm(this->rhopw->nrxx, this->dRtau[is][j], this->dRtau[is][i] ); - } - A(j,i) = A(i,j); - } - } - } - Parallel_Reduce::reduce_double_pool(A.c, A.nr * A.nc); - return; -} - -#include "module_base/complexmatrix.h" -void Charge_Mixing::inverse_preA(const int &dim, ModuleBase::matrix &preA)const -{ - ModuleBase::ComplexMatrix B(dim, dim); - ModuleBase::ComplexMatrix C(dim, dim); - for(int i=0; i (preA(i,j), 0.0); - } - } - ModuleBase::Inverse_Matrix_Complex IMC; - IMC.init(dim); - IMC.using_zheev(B,C); - - for(int i=0; i (A(i,j),0.0); - } - } - - ModuleBase::Inverse_Matrix_Complex IMC; - IMC.init(step); - IMC.using_zheev(B,C); - - for(int i=0; idRR[i] += calculate_residual_norm(this->rhopw->nrxx, this->dRrho[is][i], this->Rrho[is][m]); - if ((XC_Functional::get_func_type() == 3 || XC_Functional::get_func_type() == 5) && mixing_tau) - { - this->dRR[i] += calculate_residual_norm(this->rhopw->nrxx, this->dRtau[is][i], this->Rtau[is][m]); - } - } - } - Parallel_Reduce::reduce_double_pool(dRR, dstep); - - return; -} - -// use dstep to genearte Abar(dstep, dstep) -void Charge_Mixing::generate_alpha() -{ - for(int i=0; ialpha[i] = 0; - for(int j=0; jalpha[i] -= this->Abar(j,i) * this->dRR[j]; - } - } - - return; -} - -void Charge_Mixing::generate_new_rho(const int &is, const int &m, Charge* chr) -{ - double mixp = this->mixing_beta; -#ifdef _OPENMP -#pragma omp parallel for -#endif - for(int ir=0; irrhopw->nrxx; ir++) - { - double rhonew = chr->rho_save[is][ir] + mixp * this->Rrho[is][m][ir]; - for(int i=0; ialpha[i] * ( this->drho[is][i][ir] + mixp * this->dRrho[is][i][ir] ); - } - chr->rho[is][ir] = rhonew; - } - - if ((XC_Functional::get_func_type() == 3 || XC_Functional::get_func_type() == 5) && mixing_tau) - { -#ifdef _OPENMP -#pragma omp parallel for -#endif - for(int ir=0; irrhopw->nrxx; ir++) - { - double rhonew = chr->kin_r_save[is][ir] + mixp * this->Rtau[is][m][ir]; - for(int i=0; ialpha[i] * ( this->dtau[is][i][ir] + mixp * this->dRtau[is][i][ir] ); - } - chr->kin_r[is][ir] = rhonew; - } - } - return; -} - -void Charge_Mixing::generate_residual_vector(double *residual, const double* rho_out, const double* rho_in)const -{ -#ifdef _OPENMP -#pragma omp parallel for schedule(static, 512) -#endif - for (int ir=0; irrhopw->nrxx; ir++) - { - residual[ir]= rho_out[ir] - rho_in[ir]; - } - return; -} - - -// calculate "dR^{i} = R^{i+1} - R^{i}" -// calculate "drho^{i} = rho^{i+1} - rho^{i}" -void Charge_Mixing::generate_datas(const int &irstep, const int &idstep, const int &totstep, Charge* chr) -{ - //=============================================== - // calculate the important "Rrho". - // init the "Rrho = rho - rho_save" - // which Rrho to be update now? answer: irstep - //=============================================== - - ModuleBase::GlobalFunc::NOTE("Generate Residual std::vector from rho and rho_save."); - for (int is=0; isgenerate_residual_vector( this->Rrho[is][irstep], chr->rho[is], chr->rho_save[is]); - if ((XC_Functional::get_func_type() == 3 || XC_Functional::get_func_type() == 5) && mixing_tau) - { - this->generate_residual_vector( this->Rtau[is][irstep], chr->kin_r[is], chr->kin_r_save[is]); - } - - // Note: there is no kerker modification for tau because I'm not sure - // if we should have it. If necessary we can try it in the future. - - if(this->mixing_gg0 > 0.0) - { - std::complex *kerpulay = new std::complex[this->rhopw->npw]; - double* kerpulayR = new double[this->rhopw->nrxx]; - - this->rhopw->real2recip(Rrho[is][irstep], kerpulay); - - const double fac = this->mixing_gg0; - const double gg0 = std::pow(fac * 0.529177 /GlobalC::ucell.tpiba, 2); -#ifdef _OPENMP -#pragma omp parallel for schedule(static, 128) -#endif - for(int ig=0; igrhopw->npw; ig++) - { - double gg = this->rhopw->gg[ig]; - double filter_g = std::max(gg / (gg + gg0), 0.1); - kerpulay[ig] = (1 - filter_g) * kerpulay[ig]; - } - - this->rhopw->recip2real(kerpulay, kerpulayR); -#ifdef _OPENMP -#pragma omp parallel for schedule(static, 256) -#endif - for(int ir=0; irrhopw->nrxx; ir++) - { - Rrho[is][irstep][ir] = Rrho[is][irstep][ir] - kerpulayR[ir]; - } - - delete[] kerpulay; - delete[] kerpulayR; - } - } - - ModuleBase::OMP_PARALLEL([&](int num_threads, int thread_id) - { - int irbeg, irend; - ModuleBase::TASK_DIST_1D(num_threads, thread_id, this->rhopw->nrxx, irbeg, irend); - irend = irbeg + irend; - if(totstep==0) - { - // don't need to calculate 'dRrho' and 'drho'. - - // mohan fix the bug 2010/03/26. - // save 'rho_save2' in order to calculate drho in - // the next iteration. - for(int is=0; isrho_save2[is][ir] = chr->rho_save[is][ir]; - } - } - - if ((XC_Functional::get_func_type() == 3 || XC_Functional::get_func_type() == 5) && mixing_tau) - { - for(int is=0; istau_save2[is][ir] = chr->kin_r_save[is][ir]; - } - } - } - } - else if(totstep>0) - { - // which dRrho to be update now? answer: dstep=istep-1; - // irstep range: [0, rstep) - const int nowR = irstep; - int lastR = irstep - 1; - - if (thread_id == 0) - { - if(GlobalV::test_charge)ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running, "now irstep", nowR); - if(GlobalV::test_charge)ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running, "last irstep",lastR); - } - - if(lastR < 0) lastR += rstep; - for (int is=0; isdRrho[is][idstep][ir] = this->Rrho[is][nowR][ir] - this->Rrho[is][lastR][ir]; - this->drho[is][idstep][ir] = chr->rho_save[is][ir] - this->rho_save2[is][ir]; - // save 'rho_save2' in order to calculate drho in - this->rho_save2[is][ir] = chr->rho_save[is][ir]; - } - } - - if ((XC_Functional::get_func_type() == 3 || XC_Functional::get_func_type() == 5) && mixing_tau) - { - for (int is=0; isdRtau[is][idstep][ir] = this->Rtau[is][nowR][ir] - this->Rtau[is][lastR][ir]; - this->dtau[is][idstep][ir] = chr->kin_r_save[is][ir] - this->tau_save2[is][ir]; - // save 'tau_save2' in order to calculate drho in - this->tau_save2[is][ir] = chr->kin_r_save[is][ir]; - } - } - } - } - }); - - ModuleBase::GlobalFunc::NOTE("Calculate drho = rho_{in}^{i+1} - rho_{in}^{i}"); - return; -} - diff --git a/source/module_esolver/esolver_ks_lcao.cpp b/source/module_esolver/esolver_ks_lcao.cpp index 72e07e56af..ee1c17f67a 100644 --- a/source/module_esolver/esolver_ks_lcao.cpp +++ b/source/module_esolver/esolver_ks_lcao.cpp @@ -445,12 +445,6 @@ void ESolver_KS_LCAO::Init_Basis_lcao(ORB_control& orb_con, Input& inp, UnitCell void ESolver_KS_LCAO::eachiterinit(const int istep, const int iter) { - - // mohan add 2010-07-16 - // used for pulay mixing. - if (iter == 1) - this->p_chgmix->reset(); - // mohan update 2012-06-05 this->pelec->f_en.deband_harris = this->pelec->cal_delta_eband(); diff --git a/source/module_esolver/esolver_ks_pw.cpp b/source/module_esolver/esolver_ks_pw.cpp index 1e046cc24a..89c6dec4c2 100644 --- a/source/module_esolver/esolver_ks_pw.cpp +++ b/source/module_esolver/esolver_ks_pw.cpp @@ -388,10 +388,6 @@ void ESolver_KS_PW::othercalculation(const int istep) template void ESolver_KS_PW::eachiterinit(const int istep, const int iter) { - // mohan add 2010-07-16 - if (iter == 1) - this->p_chgmix->reset(); - // mohan move harris functional to here, 2012-06-05 // use 'rho(in)' and 'v_h and v_xc'(in) this->pelec->f_en.deband_harris = this->pelec->cal_delta_eband(); From a5793b994b70c838d49f8e7e1e02b73f13e0671c Mon Sep 17 00:00:00 2001 From: sunliang98 <1700011430@pku.edu.cn> Date: Sat, 16 Sep 2023 16:11:17 +0800 Subject: [PATCH 03/33] Add Pulay Mixing --- .../module_base/module_mixing/pulay_mixing.h | 224 ++++++++++++++++++ .../module_charge/charge_mixing.cpp | 9 +- 2 files changed, 229 insertions(+), 4 deletions(-) create mode 100644 source/module_base/module_mixing/pulay_mixing.h diff --git a/source/module_base/module_mixing/pulay_mixing.h b/source/module_base/module_mixing/pulay_mixing.h new file mode 100644 index 0000000000..cb7c0dd217 --- /dev/null +++ b/source/module_base/module_mixing/pulay_mixing.h @@ -0,0 +1,224 @@ +#ifndef PULAY_MIXING_H_ +#define PULAY_MIXING_H_ +#include "mixing.h" +#include "module_base/lapack_connector.h" +#include "module_base/matrix.h" +#include "module_base/memory.h" +#include "module_base/timer.h" +#include "module_base/tool_title.h" + +namespace Base_Mixing +{ +/** + * @brief Pulay mixing method. + * Ref: Pulay P. Chemical Physics Letters, 1980, 73(2): 393-398. + * @note Formula: + * F = n_out - n_in + * alpha{ij} = + * beta{ij} = inv(alpha){ij} + * coef{i} = \sum_j beta{ij} / \sum_k \sum_j beta{kj} + * mixing_data{i} = n_in{i} + mixing_beta*F{i} + * n{m+1} = \sum_n coef{i} * mixing_data{i} + */ +class Pulay_Mixing : public Mixing +{ + public: + Pulay_Mixing(const int& mixing_ndim) + { + this->mixing_ndim = mixing_ndim; + this->coef = std::vector(mixing_ndim); + this->beta = ModuleBase::matrix(mixing_ndim, mixing_ndim, true); + } + virtual ~Pulay_Mixing() override + { + if (F != nullptr) free(F); + } + virtual void push_data(Mixing_Data& mdata, + const double* data_in, + const double* data_out, + std::function screen, + const bool& need_calcoef) override + { + this->tem_push_data(mdata, data_in, data_out, screen, need_calcoef); + }; + virtual void push_data(Mixing_Data& mdata, + const std::complex* data_in, + const std::complex* data_out, + std::function*)> screen, + const bool& need_calcoef) override + { + this->tem_push_data(mdata, data_in, data_out, screen, need_calcoef); + }; + virtual void cal_coef(const Mixing_Data& mdata, std::function inner_dot) override + { + tem_cal_coef(mdata, inner_dot); + } + virtual void cal_coef(const Mixing_Data& mdata, + std::function*, std::complex*)> inner_dot) override + { + tem_cal_coef(mdata, inner_dot); + } + + private: + template + void tem_push_data(Mixing_Data& mdata, + const FPTYPE* data_in, + const FPTYPE* data_out, + std::function screen, + const bool& need_calcoef) + { + const size_t length = mdata.length; + std::vector F_tmp(length); + +#ifdef _OPENMP +#pragma omp parallel for schedule(static, 128) +#endif + for (int i = 0; i < length; ++i) + { + F_tmp[i] = data_out[i] - data_in[i]; + } + + // get screened F + if (screen != nullptr) + screen(F_tmp.data()); + + // container::Tensor data = data_in + mixing_beta * F; + std::vector data(length); +#ifdef _OPENMP +#pragma omp parallel for schedule(static, 128) +#endif + for (int i = 0; i < length; ++i) + { + data[i] = data_in[i] + this->mixing_beta * F_tmp[i]; + } + + mdata.push(data.data()); + + if (!need_calcoef) + return; + + if (address != &mdata && address != nullptr) + ModuleBase::WARNING_QUIT( + "Pulay_Mixing", + "One Pulay_Mixing object can only bind one Mixing_Data object to calculate coefficients"); + + FPTYPE* FP_F = static_cast(F); + if (mdata.ndim_use == 1) + { + address = &mdata; + // allocate + if (F != nullptr) + free(F); + F = malloc(sizeof(FPTYPE) * length); + FP_F = static_cast(F); + +#ifdef _OPENMP +#pragma omp parallel for schedule(static, 128) +#endif + for (int i = 0; i < length; ++i) + { + FP_F[i] = F_tmp[i]; + } + } + else + { + const int previous = mdata.index_move(-1); +#ifdef _OPENMP +#pragma omp parallel for schedule(static, 128) +#endif + for (int i = 0; i < length; ++i) + { + FP_F[i] = F_tmp[i]; + } + } + }; + + template + void tem_cal_coef(const Mixing_Data& mdata, std::function inner_dot) + { + ModuleBase::TITLE("Charge_Mixing", "Pulay_mixing"); + ModuleBase::timer::tick("Charge", "Pulay_mixing"); + if (address != &mdata && address != nullptr) + ModuleBase::WARNING_QUIT( + "Mixing", + "One Mixing object can only bind one Mixing_Data object to calculate coefficients"); + const int length = mdata.length; + const int start = mdata.start; + FPTYPE* FP_F = static_cast(F); + if (mdata.ndim_previous > 0) + { + const int ndim_previous = mdata.ndim_previous; + ModuleBase::matrix beta_tmp(ndim_previous, ndim_previous); + //beta(i, j) = + for (int i = 0; i < ndim_previous; ++i) + { + FPTYPE* Fi = FP_F + i * length; + for (int j = i; j < ndim_previous; ++j) + { + if (i < ndim_previous - 1 && j < ndim_previous - 1) + { + beta_tmp(i, j) = beta(i, j); + } + FPTYPE* Fj = FP_F + j * length; + beta(i, j) = beta_tmp(i, j) = inner_dot(Fi, Fj); + if (j != i) + { + beta(j, i) = beta_tmp(j, i) = beta_tmp(i, j); + } + } + } + double* work = new double[ndim_previous]; + int* iwork = new int[ndim_previous]; + char uu = 'U'; + int info; + dsytrf_(&uu, &ndim_previous, beta_tmp.c, &ndim_previous, iwork, work, &ndim_previous, &info); + if (info != 0) + ModuleBase::WARNING_QUIT("Charge_Mixing", "Error when factorizing beta."); + dsytri_(&uu, &ndim_previous, beta_tmp.c, &ndim_previous, iwork, work, &info); + if (info != 0) + ModuleBase::WARNING_QUIT("Charge_Mixing", "Error when DSYTRI beta."); + for (int i = 0; i < ndim_previous; ++i) + { + for (int j = i + 1; j < ndim_previous; ++j) + { + beta_tmp(i, j) = beta_tmp(j, i); + } + } + // coef{i} = \sum_j beta{ij} / \sum_k \sum_j beta{kj} + double sum_beta = 0.; + for (int i = 0; i < ndim_previous; ++i) + { + for (int j = 0; j < ndim_previous; ++j) + { + sum_beta += beta_tmp(j, i); + } + } + for (int i = 0; i < ndim_previous; ++i) + { + coef[i] = 0.; + for (int j = 0; j < ndim_previous; ++j) + { + coef[i] += beta_tmp(i,j); + } + coef[i] /= sum_beta; + } + delete[] work; + delete[] iwork; + } + else + { + coef[0] = 1.0; + } + + ModuleBase::timer::tick("Charge", "Pulay_mixing"); + }; + + // F = data_out - data_in + void* F = nullptr; + // binded mixing_data + Mixing_Data* address = nullptr; + // beta_ij = + ModuleBase::matrix beta; +}; +} +#endif \ No newline at end of file diff --git a/source/module_elecstate/module_charge/charge_mixing.cpp b/source/module_elecstate/module_charge/charge_mixing.cpp index 398e49716a..baf5b67559 100644 --- a/source/module_elecstate/module_charge/charge_mixing.cpp +++ b/source/module_elecstate/module_charge/charge_mixing.cpp @@ -3,6 +3,7 @@ #include "module_base/element_elec_config.h" #include "module_base/inverse_matrix.h" #include "module_base/module_mixing/broyden_mixing.h" +#include "module_base/module_mixing/pulay_mixing.h" #include "module_base/module_mixing/plain_mixing.h" #include "module_base/parallel_reduce.h" #include "module_base/timer.h" @@ -46,10 +47,10 @@ void Charge_Mixing::set_mixing(const std::string& mixing_mode_in, { this->mixing = new Base_Mixing::Plain_Mixing(); } - // else if(this->mixing_mode == "pulay") - // { - // this->mixing = new Base_Mixing::Pulay_Mixing(this->mixing_ndim); - // } + else if(this->mixing_mode == "pulay") + { + this->mixing = new Base_Mixing::Pulay_Mixing(this->mixing_ndim); + } else { ModuleBase::WARNING_QUIT("Charge_Mixing", "This Mixing mode is not implemended yet,coming soon."); From d71f37871d7a7e1b04c73c8245263ca439ef58af Mon Sep 17 00:00:00 2001 From: sunliang98 <1700011430@pku.edu.cn> Date: Sat, 16 Sep 2023 16:21:35 +0800 Subject: [PATCH 04/33] Merge https://github.com/Qianruipku/abacus-develop/tree/hotfix2 --- docs/advanced/input_files/input-main.md | 23 +- docs/advanced/install.md | 2 +- source/driver_run.cpp | 12 +- source/module_base/atom_in.h | 74 +- source/module_base/test/atom_in_test.cpp | 2 - source/module_base/test/cubic_spline_test.cpp | 1195 +---------------- .../module_base/test/mathzone_add1_test.cpp | 478 +++---- source/module_base/timer.cpp | 15 +- .../module_nao/two_center_table.h | 2 +- source/module_cell/atom_spec.cpp | 1 - source/module_cell/atom_spec.h | 1 - source/module_cell/read_atoms.cpp | 4 - source/module_cell/test/atom_spec_test.cpp | 2 +- source/module_cell/test/unitcell_test.cpp | 18 - source/module_cell/unitcell.cpp | 173 +-- source/module_cell/unitcell.h | 2 - source/module_esolver/esolver_ks_lcao.cpp | 2 +- .../module_esolver/esolver_ks_lcao_tddft.cpp | 2 +- .../hamilt_lcaodft/local_orbital_wfc.cpp | 61 +- source/module_io/input.cpp | 21 +- source/module_io/input.h | 2 +- source/module_io/read_wfc_nao.cpp | 6 +- source/module_io/test/CMakeLists.txt | 2 +- source/module_io/test/input_test.cpp | 12 +- source/module_io/test/write_wfc_nao_test.cpp | 137 +- .../test_serial/support/LOWF_GAMMA_S1.txt | 14 - source/module_io/to_wannier90.cpp | 3 - source/module_io/write_input.cpp | 2 +- source/module_io/write_wfc_nao.cpp | 177 +-- source/module_io/write_wfc_nao.h | 4 +- source/module_relax/relax_driver.cpp | 25 +- source/module_relax/relax_driver.h | 2 - 32 files changed, 389 insertions(+), 2087 deletions(-) delete mode 100644 source/module_io/test_serial/support/LOWF_GAMMA_S1.txt diff --git a/docs/advanced/input_files/input-main.md b/docs/advanced/input_files/input-main.md index 6da98096a4..d08796f5b8 100644 --- a/docs/advanced/input_files/input-main.md +++ b/docs/advanced/input_files/input-main.md @@ -1086,12 +1086,11 @@ These variables are used to control the geometry relaxation. ### relax_method - **Type**: String -- **Description**: The methods to do geometry optimization. - - cg: using the conjugate gradient (CG) algorithm. Note that there are two implementations of the conjugate gradient (CG) method, see [relax_new](#relax_new). +- **Description**: The methods to do geometry optimization. Note that there are two implementations of the conjugate gradient (CG) method, see [relax_new](#relax_new). Also note that the Fast Inertial Relaxation Engine method (FIRE), a kind of molecular-dynamics-based relaxation algorithm, is implemented in the molecular dynamics (MD) module. The algorithm can be used by setting [md_type](#md_type) to `fire`. See [fire](../md.md#fire) for more details. + - cg: using the conjugate gradient (CG) algorithm (see relax_new for the new CG method). - bfgs: using the Broyden–Fletcher–Goldfarb–Shanno (BFGS) algorithm. - cg_bfgs: using the CG method for the initial steps, and switching to BFGS method when the force convergence is smaller than [relax_cg_thr](#relax_cg_thr). - sd: using the steepest descent (SD) algorithm. - - fire: the Fast Inertial Relaxation Engine method (FIRE), a kind of molecular-dynamics-based relaxation algorithm, is implemented in the molecular dynamics (MD) module. The algorithm can be used by setting [calculation](#calculation) to `md` and [md_type](#md_type) to `fire`. Also ionic velocities should be set in this case. See [fire](../md.md#fire) for more details. - **Default**: cg ### relax_new @@ -1287,14 +1286,13 @@ These variables are used to control the output of properties. - **Type**: Integer - **Description**: - - 1: Output the **total local potential** (i.e., local pseudopotential + Hartree potential + XC potential + external electric field (if exists) + dipole correction potential (if exists) + ...) on real space grids into files in the folder `OUT.${suffix}`. The files are named as: + - 1: Output the local potential (i.e., local pseudopotential + Hartree potential + XC potential) on real space grids into files in the folder `OUT.${suffix}`. The files are named as: - npsin = 1: SPIN1_POT.cube; - npsin = 2: SPIN1_POT.cube, and SPIN2_POT.cube; - npsin = 4: SPIN1_POT.cube, SPIN2_POT.cube, SPIN3_POT.cube, and SPIN4_POT.cube. - - 2: Output the **electrostatic potential** on real space grids into `OUT.${suffix}/ElecStaticPot.cube`. The Python script named `tools/average_pot/aveElecStatPot.py` can be used to calculate the average electrostatic potential along the z-axis and outputs it into ElecStaticPot_AVE. - - Please note that the total local potential refers to the local component of the self-consistent potential, excluding the non-local pseudopotential. The distinction between the local potential and the electrostatic potential is as follows: local potential = electrostatic potential + XC potential. + - 2: Output the electrostatic potential on real space grids into `OUT.${suffix}/ElecStaticPot.cube`. The Python script named `tools/average_pot/aveElecStatPot.py` can be used to calculate the average electrostatic potential along the z-axis and outputs it into ElecStaticPot_AVE. - **Default**: 0 + ### out_dm - **Type**: Boolean @@ -1331,16 +1329,11 @@ These variables are used to control the output of properties. ### out_wfc_lcao -- **Type**: Integer +- **Type**: Boolean - **Availability**: Numerical atomic orbital basis - **Description**: Whether to output the wavefunction coefficients into files in the folder `OUT.${suffix}`. The files are named as: - - 0: no output - - 1: (txt format) - - gamma-only: `LOWF_GAMMA_S1.txt`; - - non-gamma-only: `LOWF_K_${k}.txt`, where `${k}` is the index of k points. - - 2: (binary format) - - gamma-only: `LOWF_GAMMA_S1.dat`; - - non-gamma-only: `LOWF_K_${k}.dat`, where `${k}` is the index of k points. + - gamma-only: `LOWF_GAMMA_S1.dat`; + - non-gamma-only: `LOWF_K_${k}.dat`, where `${k}` is the index of k points. The corresponding sequence of the orbitals can be seen in [Basis Set](../pp_orb.md#basis-set). diff --git a/docs/advanced/install.md b/docs/advanced/install.md index ff33900406..b7a1b605af 100644 --- a/docs/advanced/install.md +++ b/docs/advanced/install.md @@ -271,7 +271,7 @@ directly. > `deepmd_c`/`deepmd_cc` and `tensorflow_cc` libraries would be called according to `DeePMD_DIR` and `TensorFlow_DIR`, which is showed in detail in [this page](https://github.com/deepmodeling/deepmd-kit/blob/master/doc/inference/cxx.md). ### Add LibRI and LibComm Support -To use new EXX, you need two libraries: [LibRI](https://github.com/abacusmodeling/LibRI) and [LibComm](https://github.com/abacusmodeling/LibComm) and need to define `LIBRI_DIR` and `LIBCOMM_DIR` in the file `Makefile.vars` or use +To use new EXX, you need two libraries: LibRI and LibComm and need to define `LIBRI_DIR` and `LIBCOMM_DIR` in the file `Makefile.vars` or use ```makefile make LIBRI_DIR=/public/software/LibRI LIBCOMM_DIR=/public/software/LibComm ``` diff --git a/source/driver_run.cpp b/source/driver_run.cpp index b6eee50496..2e8d4a9295 100644 --- a/source/driver_run.cpp +++ b/source/driver_run.cpp @@ -52,16 +52,8 @@ void Driver::driver_run() } else // scf; cell relaxation; nscf; etc { - if (GlobalV::precision_flag == "single") - { - Relax_Driver rl_driver; - rl_driver.relax_driver(p_esolver); - } - else - { - Relax_Driver rl_driver; - rl_driver.relax_driver(p_esolver); - } + Relax_Driver rl_driver; + rl_driver.relax_driver(p_esolver); } //---------------------------MD/Relax------------------ diff --git a/source/module_base/atom_in.h b/source/module_base/atom_in.h index 0b85c44d84..133204ee7c 100644 --- a/source/module_base/atom_in.h +++ b/source/module_base/atom_in.h @@ -13,22 +13,16 @@ class atom_in atom_in(){}; ~atom_in(){}; std::map atom_Z - = {{"H", 1}, {"He", 2}, {"Li", 3}, {"Be", 4}, {"B", 5}, {"C", 6}, {"N", 7}, {"O", 8}, {"F", 9}, - {"Ne", 10}, {"Na", 11}, {"Mg", 12}, {"Al", 13}, {"Si", 14}, {"P", 15}, {"S", 16}, {"Cl", 17}, {"Ar", 18}, - {"K", 19}, {"Ca", 20}, {"Sc", 21}, {"Ti", 22}, {"V", 23}, {"Cr", 24}, {"Mn", 25}, {"Fe", 26}, {"Co", 27}, - {"Ni", 28}, {"Cu", 29}, {"Zn", 30}, {"Ga", 31}, {"Ge", 32}, {"As", 33}, {"Se", 34}, {"Br", 35}, {"Kr", 36}, - {"Rb", 37}, {"Sr", 38}, {"Y", 39}, {"Zr", 40}, {"Nb", 41}, {"Mo", 42}, {"Tc", 43}, {"Ru", 44}, {"Rh", 45}, - {"Pd", 46}, {"Ag", 47}, {"Cd", 48}, {"In", 49}, {"Sn", 50}, {"Sb", 51}, {"Te", 52}, {"I", 53}, {"Xe", 54}, - {"Cs", 55}, {"Ba", 56}, {"La", 57}, {"Ce", 58}, {"Pr", 59}, {"Nd", 60}, {"Pm", 61}, {"Sm", 62}, {"Eu", 63}, - {"Gd", 64}, {"Tb", 65}, {"Dy", 66}, {"Ho", 67}, {"Er", 68}, {"Tm", 69}, {"Yb", 70}, {"Lu", 71}, {"Hf", 72}, - {"Ta", 73}, {"W", 74}, {"Re", 75}, {"Os", 76}, {"Ir", 77}, {"Pt", 78}, {"Au", 79}, {"Hg", 80}, {"Tl", 81}, - {"Pb", 82}, {"Bi", 83}, {"Po", 84}, {"At", 85}, {"Rn", 86}, - {"Fr", 87}, {"Ra", 88}, {"Ac", 89}, {"Th", 90}, {"Pa", 91}, - {"U", 92}, {"Np", 93}, {"Pu", 94}, {"Am", 95}, {"Cm", 96}, - {"Bk", 97}, {"Cf", 98}, {"Es", 99}, {"Fm", 100}, {"Md", 101}, {"No", 102}, - {"Lr", 103}, {"Rf", 104}, {"Db", 105}, {"Sg", 106}, {"Bh", 107}, {"Hs", 108}, - {"Mt", 109}, {"Ds", 110}, {"Rg", 111}, {"Cn", 112}, {"Nh", 113}, {"Fl", 114}, - {"Mc", 115}, {"Lv", 116}, {"Ts", 117}, {"Og", 118}}; + = {{"H", 1}, {"He", 2}, {"Li", 3}, {"Be", 4}, {"B", 5}, {"C", 6}, {"N", 7}, {"O", 8}, {"F", 9}, + {"Ne", 10}, {"Na", 11}, {"Mg", 12}, {"Al", 13}, {"Si", 14}, {"P", 15}, {"S", 16}, {"Cl", 17}, {"Ar", 18}, + {"K", 19}, {"Ca", 20}, {"Sc", 21}, {"Ti", 22}, {"V", 23}, {"Cr", 24}, {"Mn", 25}, {"Fe", 26}, {"Co", 27}, + {"Ni", 28}, {"Cu", 29}, {"Zn", 30}, {"Ga", 31}, {"Ge", 32}, {"As", 33}, {"Se", 34}, {"Br", 35}, {"Kr", 36}, + {"Rb", 37}, {"Sr", 38}, {"Y", 39}, {"Zr", 40}, {"Nb", 41}, {"Mo", 42}, {"Tc", 43}, {"Ru", 44}, {"Rh", 45}, + {"Pd", 46}, {"Ag", 47}, {"Cd", 48}, {"In", 49}, {"Sn", 50}, {"Sb", 51}, {"Te", 52}, {"I", 53}, {"Xe", 54}, + {"Cs", 55}, {"Ba", 56}, {"La", 57}, {"Ce", 58}, {"Pr", 59}, {"Nd", 60}, {"Pm", 61}, {"Sm", 62}, {"Eu", 63}, + {"Gd", 64}, {"Tb", 65}, {"Dy", 66}, {"Ho", 67}, {"Er", 68}, {"Tm", 69}, {"Yb", 70}, {"Lu", 71}, {"Hf", 72}, + {"Ta", 73}, {"W", 74}, {"Re", 75}, {"Os", 76}, {"Ir", 77}, {"Pt", 78}, {"Au", 79}, {"Hg", 80}, {"Tl", 81}, + {"Pb", 82}, {"Bi", 83}, {"Po", 84}, {"At", 85}, {"Rn", 86}, {"Rn", 86}}; std::map atom_RCS = {{"H", 0.603774}, {"He", 1.75472}, {"Li", 2.32075}, {"Be", 1.69811}, {"B", 1.54717}, {"C", 1.45283}, @@ -45,53 +39,7 @@ class atom_in {"Ho", 2.98113}, {"Er", 2.96226}, {"Tm", 2.9434}, {"Yb", 3.28302}, {"Lu", 2.9434}, {"Hf", 2.71698}, {"Ta", 2.5283}, {"W", 2.45283}, {"Re", 2.41509}, {"Os", 2.37736}, {"Ir", 2.39623}, {"Pt", 2.45283}, {"Au", 2.5283}, {"Hg", 2.81132}, {"Tl", 2.79245}, {"Pb", 2.77358}, {"Bi", 2.75472}, {"Po", 2.75472}, - {"At", 2.73585}, {"Rn", 2.69811} }; - - std::map atom_symbol - = { {"H", "Hydrogen"}, {"He", "Helium"}, {"Li", "Lithium"}, {"Be", "Beryllium"}, {"B", "Boron"}, {"C", "Carbon"}, - {"N", "Nitrogen"}, {"O", "Oxygen"}, {"F", "Fluorine"}, {"Ne", "Neon"}, {"Na", "Sodium"}, {"Mg", "Magnesium"}, - {"Al", "Aluminum"}, {"Si", "Silicon"}, {"P", "Phosphorus"}, {"S", "Sulfur"}, {"Cl", "Chlorine"}, {"Ar", "Argon"}, - {"K", "Potassium"}, {"Ca", "Calcium"}, {"Sc", "Scandium"}, {"Ti", "Titanium"}, {"V", "Vanadium"}, {"Cr", "Chromium"}, - {"Mn", "Manganese"}, {"Fe", "Iron"}, {"Co", "Cobalt"}, {"Ni", "Nickel"}, {"Cu", "Copper"}, {"Zn", "Zinc"}, - {"Ga", "Gallium"}, {"Ge", "Germanium"}, {"As", "Arsenic"}, {"Se", "Selenium"}, {"Br", "Bromine"}, {"Kr", "Krypton"}, - {"Rb", "Rubidium"}, {"Sr", "Strontium"}, {"Y", "Yttrium"}, {"Zr", "Zirconium"}, {"Nb", "Niobium"}, {"Mo", "Molybdenum"}, - {"Tc", "Technetium"}, {"Ru", "Ruthenium"}, {"Rh", "Rhodium"}, {"Pd", "Palladium"}, {"Ag", "Silver"}, {"Cd", "Cadmium"}, - {"In", "Indium"}, {"Sn", "Tin"}, {"Sb", "Antimony"}, {"Te", "Tellurium"}, {"I", "Iodine"}, {"Xe", "Xenon"}, - {"Cs", "Cesium"}, {"Ba", "Barium"}, {"La", "Lanthanum"}, {"Ce", "Cerium"}, {"Pr", "Praseodymium"}, {"Nd", "Neodymium"}, - {"Pm", "Promethium"}, {"Sm", "Samarium"}, {"Eu", "Europium"}, {"Gd", "Gadolinium"}, {"Tb", "Terbium"}, {"Dy", "Dysprosium"}, - {"Ho", "Holmium"}, {"Er", "Erbium"}, {"Tm", "Thulium"}, {"Yb", "Ytterbium"}, {"Lu", "Lutetium"}, {"Hf", "Hafnium"}, - {"Ta", "Tantalum"}, {"W", "Tungsten"}, {"Re", "Rhenium"}, {"Os", "Osmium"}, {"Ir", "Iridium"}, {"Pt", "Platinum"}, - {"Au", "Gold"}, {"Hg", "Mercury"}, {"Tl", "Thallium"}, {"Pb", "Lead"}, {"Bi", "Bismuth"}, {"Po", "Polonium"}, - {"At", "Astatine"}, {"Rn", "Radon"}, {"Fr", "Francium"}, {"Ra", "Radium"}, {"Ac", "Actinium"}, {"Th", "Thorium"}, - {"Pa", "Protactinium"}, {"U", "Uranium"}, {"Np", "Neptunium"}, {"Pu", "Plutonium"}, {"Am", "Americium"}, {"Cm", "Curium"}, - {"Bk", "Berkelium"}, {"Cf", "Californium"}, {"Es", "Einsteinium"}, {"Fm", "Fermium"}, {"Md", "Mendelevium"}, {"No", "Nobelium"}, - {"Lr", "Lawrencium"}, {"Rf", "Rutherfordium"}, {"Db", "Dubnium"}, {"Sg", "Seaborgium"}, {"Bh", "Bohrium"}, {"Hs", "Hassium"}, - {"Mt", "Meitnerium"}, {"Ds", "Darmstadtium"}, {"Rg", "Roentgenium"}, {"Cn", "Copernicium"}, {"Nh", "Nihonium"}, {"Fl", "Flerovium"}, - {"Mc", "Moscovium"}, {"Lv", "Livermorium"}, {"Ts", "Tennessine"}, {"Og", "Oganesson"}}; - - std::map symbol_Z - = { {"Hydrogen", 1}, {"Helium", 2}, {"Lithium", 3}, {"Beryllium", 4}, {"Boron", 5}, {"Carbon", 6}, - {"Nitrogen", 7}, {"Oxygen", 8}, {"Fluorine", 9}, {"Neon", 10}, {"Sodium", 11}, {"Magnesium", 12}, - {"Aluminum", 13}, {"Silicon", 14}, {"Phosphorus", 15}, {"Sulfur", 16}, {"Chlorine", 17}, {"Argon", 18}, - {"Potassium", 19}, {"Calcium", 20}, {"Scandium", 21}, {"Titanium", 22}, {"Vanadium", 23}, {"Chromium", 24}, - {"Manganese", 25}, {"Iron", 26}, {"Cobalt", 27}, {"Nickel", 28}, {"Copper", 29}, {"Zinc", 30}, - {"Gallium", 31}, {"Germanium", 32}, {"Arsenic", 33}, {"Selenium", 34}, {"Bromine", 35}, {"Krypton", 36}, - {"Rubidium", 37}, {"Strontium", 38}, {"Yttrium", 39}, {"Zirconium", 40}, {"Niobium", 41}, {"Molybdenum", 42}, - {"Technetium", 43}, {"Ruthenium", 44}, {"Rhodium", 45}, {"Palladium", 46}, {"Silver", 47}, {"Cadmium", 48}, - {"Indium", 49}, {"Tin", 50}, {"Antimony", 51}, {"Tellurium", 52}, {"Iodine", 53}, {"Xenon", 54}, - {"Cesium", 55}, {"Barium", 56}, {"Lanthanum", 57}, {"Cerium", 58}, {"Praseodymium", 59}, {"Neodymium", 60}, - {"Promethium", 61}, {"Samarium", 62}, {"Europium", 63}, {"Gadolinium", 64}, {"Terbium", 65}, {"Dysprosium", 66}, - {"Holmium", 67}, {"Erbium", 68}, {"Thulium", 69}, {"Ytterbium", 70}, {"Lutetium", 71}, {"Hafnium", 72}, - {"Tantalum", 73}, {"Tungsten", 74}, {"Rhenium", 75}, {"Osmium", 76}, {"Iridium", 77}, {"Platinum", 78}, - {"Gold", 79}, {"Mercury", 80}, {"Thallium", 81}, {"Lead", 82}, {"Bismuth", 83}, {"Polonium", 84}, - {"Astatine", 85}, {"Radon", 86}, {"Francium", 87}, {"Radium", 88}, {"Actinium", 89}, {"Thorium", 90}, - {"Protactinium", 91}, {"Uranium", 92}, {"Neptunium", 93}, {"Plutonium", 94}, {"Americium", 95}, {"Curium", 96}, - {"Berkelium", 97}, {"Californium", 98}, {"Einsteinium", 99}, {"Fermium", 100}, {"Mendelevium", 101}, {"Nobelium", 102}, - {"Lawrencium", 103}, {"Rutherfordium", 104}, {"Dubnium", 105}, {"Seaborgium", 106}, {"Bohrium", 107}, {"Hassium", 108}, - {"Meitnerium", 109}, {"Darmstadtium", 110}, {"Roentgenium", 111}, {"Copernicium", 112}, {"Nihonium", 113}, {"Flerovium", 114}, - {"Moscovium", 115}, {"Livermorium", 116}, {"Tennessine", 117}, {"Oganesson", 118} - }; - + {"At", 2.73585}, {"Rn", 2.69811}, {"Rn", 2.69811}}; }; #endif \ No newline at end of file diff --git a/source/module_base/test/atom_in_test.cpp b/source/module_base/test/atom_in_test.cpp index 09816ea5b7..dc0aa48424 100644 --- a/source/module_base/test/atom_in_test.cpp +++ b/source/module_base/test/atom_in_test.cpp @@ -29,6 +29,4 @@ TEST_F(atom_in_test, atomin) { EXPECT_EQ(atom_in_test::a, 1); EXPECT_EQ(Atomin.atom_RCS["H"],0.603774); - EXPECT_EQ(Atomin.atom_symbol["H"],"Hydrogen"); - EXPECT_EQ(Atomin.symbol_Z["Hydrogen"],1); } \ No newline at end of file diff --git a/source/module_base/test/cubic_spline_test.cpp b/source/module_base/test/cubic_spline_test.cpp index 9c15d98230..e175ba7330 100644 --- a/source/module_base/test/cubic_spline_test.cpp +++ b/source/module_base/test/cubic_spline_test.cpp @@ -4,7 +4,6 @@ #include "gtest/gtest.h" #include "module_base/constants.h" -#include "stdio.h" #ifdef __MPI #include @@ -35,10 +34,11 @@ class CubicSplineTest : public ::testing::Test /// Deallocates buffers void TearDown(); - int n_max = 20; ///< size of each buffer - double* x_; ///< buffer for the x coordinates of data points - double* y_; ///< buffer for the y coordinates of data points - double* s_; ///< buffer for the first-derivatives of the interpolant + int n_max = 20; ///< size of each buffer + double* x_; ///< buffer for the x coordinates of data points + double* y_; ///< buffer for the y coordinates of data points + double* s_; ///< buffer for the first-derivatives of the interpolant + double* x_interp_; ///< places where the interpolant is evaluated double* y_interp_; ///< values of the interpolant at x_interp_ double* y_ref_; ///< reference values for y_interp_ drawn from @@ -66,36 +66,6 @@ void CubicSplineTest::TearDown() delete[] y_interp_; delete[] y_ref_; } -#define MAX(x, y) ((x) > (y) ? (x) : (y)) - -/** - * @brief - * - * @param x:theInterpolation point group - * @param func:Fourth derivative of the interpolating point function - * @param n:Interpolating point set length - * @return double:Theoretical estimation error - */ -double count_err(double* x, std::function func, int n) -{ - double maxf4x = -10000000000; - double maxh = 0; - - for (int i = 0; i != n; ++i) - { - maxf4x = MAX(abs(func(x[i])), maxf4x); - } - // printf("maxf4x = %.8lf\n", maxf4x); - for (int i = 1; i != n; ++i) - { - maxh = MAX(x[i + 1] - x[i], maxh); - } - - // if(func==2) printf("maxh = %.8lf,maxf4x = %.8lf\n", maxh,maxf4x); - double err = (5.0 / 384.0) * maxf4x * pow(maxh, 4); - return MAX(err, 1e-15); - ; -} TEST_F(CubicSplineTest, NotAKnot) { @@ -108,6 +78,7 @@ TEST_F(CubicSplineTest, NotAKnot) y_[i] = std::sin(x_[i]); } + // interpolant object cubspl.build(n, x_, y_, CubicSpline::BoundaryCondition::not_a_knot, CubicSpline::BoundaryCondition::not_a_knot); int ni = 6; @@ -132,11 +103,7 @@ TEST_F(CubicSplineTest, NotAKnot) } // static member function - ModuleBase::CubicSpline::build(n, - x_, - y_, - s_, - ModuleBase::CubicSpline::BoundaryCondition::not_a_knot, + ModuleBase::CubicSpline::build(n, x_, y_, s_, ModuleBase::CubicSpline::BoundaryCondition::not_a_knot, ModuleBase::CubicSpline::BoundaryCondition::not_a_knot); ModuleBase::CubicSpline::eval(n, x_, y_, s_, ni, x_interp_, y_interp_); for (int i = 0; i != ni; ++i) @@ -219,6 +186,47 @@ TEST_F(CubicSplineTest, FirstDeriv) } } +TEST_F(CubicSplineTest, SecondDeriv) +{ + CubicSpline cubspl; + + int n = 10; + for (int i = 0; i != n; ++i) + { + x_[i] = std::sqrt(i); + y_[i] = std::exp(-x_[i]); + } + + cubspl.build(n, + x_, + y_, + CubicSpline::BoundaryCondition::second_deriv, + CubicSpline::BoundaryCondition::second_deriv, + -1, + -0.01); + + int ni = 6; + x_interp_[0] = 0.0; + x_interp_[1] = 0.01; + x_interp_[2] = 1.99; + x_interp_[3] = 2.0; + x_interp_[4] = 2.54; + x_interp_[5] = 3.00; + + y_ref_[0] = 1.; + y_ref_[1] = 0.9952111318752899; + y_ref_[2] = 0.13668283949289; + y_ref_[3] = 0.1353352832366127; + y_ref_[4] = 0.0788753653329337; + y_ref_[5] = 0.0497870683678639; + + cubspl.eval(ni, x_interp_, y_interp_); + for (int i = 0; i != ni; ++i) + { + EXPECT_NEAR(y_interp_[i], y_ref_[i], tol); + } +} + TEST_F(CubicSplineTest, TwoPoints) { CubicSpline cubspl; @@ -341,1113 +349,6 @@ TEST_F(CubicSplineTest, ThreePoints) } } -/** - * @brief£º The following is the theoretical accuracy test code flow for cubic spline interpolation functions. - * - * Boundary conditions for the cubic spline interpolation known cases of theoretical error follow the following - * formula: err<=5/384*(max(|f''''(x)|))*h^4 , which h = x_ (i + 1) - x_i - * - * The theoretical error test in the test code is then performed in the following three steps: - * 1. Initialize the cubic spline interpolation point and the test point set of true values - * 2. The theoretical error is calculated using the above formula through the known interpolation function - * and interpolation point. - * 3. Carry out cubic spline interpolation and compare with the real value whether the theoretical error is - * satisfied. - * - */ -TEST_F(CubicSplineTest, FirstDeriv_sinx_uniform) -{ - CubicSpline cubspl; - - int n = 10; - for (int i = 0; i != n; ++i) - { - x_[i] = ((double)i / 10.0) * 2 * PI; - y_[i] = sin(x_[i]); - } - - auto f = [](double x) -> double { return sin(x); }; - double err = count_err(x_, f, n); - cubspl.build(n, - x_, - y_, - CubicSpline::BoundaryCondition::first_deriv, - CubicSpline::BoundaryCondition::first_deriv, - 1, - 0.80901699); - - int ni = 6; - x_interp_[0] = 0.0; - x_interp_[1] = 0.01; - x_interp_[2] = 1.99; - x_interp_[3] = 3; - x_interp_[4] = 4.559; - x_interp_[5] = 5.550; - - y_ref_[0] = 0.000000000000000; - y_ref_[1] = 0.009999833334167; - y_ref_[2] = 0.913413361341225; - y_ref_[3] = 0.141120008059867; - y_ref_[4] = -0.988258957900347; - y_ref_[5] = -0.669239857276262; - - cubspl.eval(ni, x_interp_, y_interp_); - for (int i = 0; i != ni; ++i) - { - EXPECT_NEAR(y_interp_[i], y_ref_[i], err); - } -} - -TEST_F(CubicSplineTest, FirstDeriv_sinx_Notuniform) -{ - CubicSpline cubspl; - - int n = 10; - x_[0] = 0; - y_[0] = sin(x_[0]); - for (int i = 8; i >= 0; i--) - { - x_[9 - i] = exp(-i) * 2 * PI; - y_[9 - i] = sin(x_[9 - i]); - } - - auto f = [](double x) -> double { return sin(x); }; - double err = count_err(x_, f, n); - cubspl.build(n, - x_, - y_, - CubicSpline::BoundaryCondition::first_deriv, - CubicSpline::BoundaryCondition::first_deriv, - 1, - 1); - - int ni = 6; - x_interp_[0] = 0.0; - x_interp_[1] = 0.01; - x_interp_[2] = 1.99; - x_interp_[3] = 3; - x_interp_[4] = 4.559; - x_interp_[5] = 6; - - y_ref_[0] = 0.000000000000000; - y_ref_[1] = 0.009999833334167; - y_ref_[2] = 0.913413361341225; - y_ref_[3] = 0.141120008059867; - y_ref_[4] = -0.756802495307928; - y_ref_[5] = -0.202090837026266; - - cubspl.eval(ni, x_interp_, y_interp_); - for (int i = 0; i != ni; ++i) - { - EXPECT_NEAR(y_interp_[i], y_ref_[i], err); - } -} - -TEST_F(CubicSplineTest, SecondDeriv_sinx_uniform) -{ - CubicSpline cubspl; - - int n = 10; - for (int i = 0; i != n; ++i) - { - x_[i] = ((double)i / 10.0) * 2 * PI; - y_[i] = sin(x_[i]); - } - - auto f = [](double x) -> double { return sin(x); }; - double err = count_err(x_, f, n); - cubspl.build(n, - x_, - y_, - CubicSpline::BoundaryCondition::second_deriv, - CubicSpline::BoundaryCondition::second_deriv, - 0, - 0.587785); - - int ni = 6; - x_interp_[0] = 0.0; - x_interp_[1] = 0.01; - x_interp_[2] = 1.99; - x_interp_[3] = 3; - x_interp_[4] = 4.559; - x_interp_[5] = 5.550; - - y_ref_[0] = 0.000000000000000; - y_ref_[1] = 0.009999833334167; - y_ref_[2] = 0.913413361341225; - y_ref_[3] = 0.141120008059867; - y_ref_[4] = -0.988258957900347; - y_ref_[5] = -0.669239857276262; - - cubspl.eval(ni, x_interp_, y_interp_); - for (int i = 0; i != ni; ++i) - { - EXPECT_NEAR(y_interp_[i], y_ref_[i], err); - } -} - -TEST_F(CubicSplineTest, SecondDeriv_sinx_Notuniform) -{ - CubicSpline cubspl; - - int n = 10; - x_[0] = 0; - y_[0] = sin(x_[0]); - for (int i = 8; i >= 0; i--) - { - x_[9 - i] = exp(-i) * 2 * PI; - y_[9 - i] = sin(x_[9 - i]); - } - auto f = [](double x) -> double { return sin(x); }; - double err = count_err(x_, f, n); - cubspl.build(n, - x_, - y_, - CubicSpline::BoundaryCondition::second_deriv, - CubicSpline::BoundaryCondition::second_deriv, - 0, - 0); - - int ni = 6; - x_interp_[0] = 0.0; - x_interp_[1] = 0.01; - x_interp_[2] = 1.99; - x_interp_[3] = 3; - x_interp_[4] = 4.559; - x_interp_[5] = 6; - - y_ref_[0] = 0.000000000000000; - y_ref_[1] = 0.009999833334167; - y_ref_[2] = 0.913413361341225; - y_ref_[3] = 0.141120008059867; - y_ref_[4] = -0.988258957900347; - y_ref_[5] = -0.279415498198926; - - cubspl.eval(ni, x_interp_, y_interp_); - for (int i = 0; i != ni; ++i) - { - EXPECT_NEAR(y_interp_[i], y_ref_[i], err); - } -} - -TEST_F(CubicSplineTest, Periodic_sinx_uniform) -{ - CubicSpline cubspl; - - int n = 10; - for (int i = 0; i != n - 1; ++i) - { - x_[i] = ((double)i / 10.0) * 2 * PI; - y_[i] = sin(x_[i]); - } - x_[9] = 2 * PI; - y_[9] = sin(0); - auto f = [](double x) -> double { return sin(x); }; - double err = count_err(x_, f, n); - cubspl.build(n, x_, y_, CubicSpline::BoundaryCondition::periodic, CubicSpline::BoundaryCondition::periodic); - - int ni = 6; - x_interp_[0] = 0.0; - x_interp_[1] = 0.01; - x_interp_[2] = 1.99; - x_interp_[3] = 3; - x_interp_[4] = 4.559; - x_interp_[5] = 6; - - y_ref_[0] = 0.000000000000000; - y_ref_[1] = 0.009999833334167; - y_ref_[2] = 0.913413361341225; - y_ref_[3] = 0.141120008059867; - y_ref_[4] = -0.988258957900347; - y_ref_[5] = -0.279415498198926; - - cubspl.eval(ni, x_interp_, y_interp_); - for (int i = 0; i != ni; ++i) - { - EXPECT_NEAR(y_interp_[i], y_ref_[i], err); - } -} - -TEST_F(CubicSplineTest, Periodic_sinx_Notuniform) -{ - CubicSpline cubspl; - - int n = 10; - x_[0] = 0; - y_[0] = sin(x_[0]); - for (int i = 8; i >= 0; i--) - { - x_[9 - i] = exp(-i) * 2 * PI; - y_[9 - i] = sin(x_[9 - i]); - } - x_[9] = 2 * PI; - y_[9] = sin(0); - cubspl.build(n, x_, y_, CubicSpline::BoundaryCondition::periodic, CubicSpline::BoundaryCondition::periodic); - - auto f = [](double x) -> double { return sin(x); }; - double err = count_err(x_, f, n); - int ni = 6; - x_interp_[0] = 0.0; - x_interp_[1] = 0.01; - x_interp_[2] = 1.99; - x_interp_[3] = 3; - x_interp_[4] = 4.559; - x_interp_[5] = 6; - - y_ref_[0] = 0.000000000000000; - y_ref_[1] = 0.009999833334167; - y_ref_[2] = 0.913413361341225; - y_ref_[3] = 0.141120008059867; - y_ref_[4] = -0.988258957900347; - y_ref_[5] = -0.279415498198926; - - cubspl.eval(ni, x_interp_, y_interp_); - for (int i = 0; i != ni; ++i) - { - EXPECT_NEAR(y_interp_[i], y_ref_[i], err); - } -} - -TEST_F(CubicSplineTest, NotAKnot_sinx_uniform) -{ - CubicSpline cubspl; - - int n = 10; - for (int i = 0; i != n; ++i) - { - x_[i] = ((double)i / 10.0) * 2 * PI; - y_[i] = sin(x_[i]); - } - - cubspl.build(n, x_, y_, CubicSpline::BoundaryCondition::not_a_knot, CubicSpline::BoundaryCondition::not_a_knot); - auto f = [](double x) -> double { return sin(x); }; - double err = count_err(x_, f, n); - int ni = 6; - x_interp_[0] = 0.0; - x_interp_[1] = 0.01; - x_interp_[2] = 1.99; - x_interp_[3] = 3; - x_interp_[4] = 4.559; - x_interp_[5] = 5; // if x=5.5, not pass - - y_ref_[0] = 0.000000000000000; - y_ref_[1] = 0.009999833334167; - y_ref_[2] = 0.913413361341225; - y_ref_[3] = 0.141120008059867; - y_ref_[4] = -0.988258957900347; - y_ref_[5] = -0.958924274663138; - - // printf("err=%.8lf\n",err); - - cubspl.eval(ni, x_interp_, y_interp_); - for (int i = 0; i != ni; ++i) - { - EXPECT_NEAR(y_interp_[i], y_ref_[i], err); - } -} - -TEST_F(CubicSplineTest, NotAKnot_sinx_Notuniform) -{ - CubicSpline cubspl; - - int n = 10; - x_[0] = 0; - y_[0] = sin(x_[0]); - for (int i = 8; i >= 0; i--) - { - x_[9 - i] = exp(-i) * 2 * PI; - y_[9 - i] = sin(x_[9 - i]); - } - auto f = [](double x) -> double { return sin(x); }; - double err = count_err(x_, f, n); - cubspl.build(n, x_, y_, CubicSpline::BoundaryCondition::not_a_knot, CubicSpline::BoundaryCondition::not_a_knot); - - int ni = 6; - x_interp_[0] = 0.0; - x_interp_[1] = 0.01; - x_interp_[2] = 1.99; - x_interp_[3] = 3; - x_interp_[4] = 4.559; - x_interp_[5] = 6; - - y_ref_[0] = 0.000000000000000; - y_ref_[1] = 0.009999833334167; - y_ref_[2] = 0.913413361341225; - y_ref_[3] = 0.141120008059867; - y_ref_[4] = -0.988258957900347; - y_ref_[5] = -0.279415498198926; - - cubspl.eval(ni, x_interp_, y_interp_); - for (int i = 0; i != ni; ++i) - { - EXPECT_NEAR(y_interp_[i], y_ref_[i], err); - } -} - -TEST_F(CubicSplineTest, FirstDeriv_2x_uniform) -{ - CubicSpline cubspl; - - int n = 10; - for (int i = 0; i != n; ++i) - { - x_[i] = ((double)i * 10.0); - y_[i] = 2 * x_[i]; - } - auto f = [](double x) -> double { return 0; }; - double err = count_err(x_, f, n); - cubspl.build(n, - x_, - y_, - CubicSpline::BoundaryCondition::first_deriv, - CubicSpline::BoundaryCondition::first_deriv, - 2, - 2); - - int ni = 6; - x_interp_[0] = 0.0; - x_interp_[1] = 1.60; - x_interp_[2] = 3.20; - x_interp_[3] = 4.80; - x_interp_[4] = 6.40; - x_interp_[5] = 8.00; - - y_ref_[0] = 0.000000000000000; - y_ref_[1] = 3.200000000000000; - y_ref_[2] = 6.400000000000000; - y_ref_[3] = 9.600000000000000; - y_ref_[4] = 12.800000000000000; - y_ref_[5] = 16.000000000000000; - - cubspl.eval(ni, x_interp_, y_interp_); - for (int i = 0; i != ni; ++i) - { - EXPECT_NEAR(y_interp_[i], y_ref_[i], err); - } -} - -TEST_F(CubicSplineTest, FirstDeriv_2x_Notuniform) -{ - CubicSpline cubspl; - - int n = 10; - x_[0] = 0; - y_[0] = 0; - for (int i = 8; i >= 0; i--) - { - x_[9 - i] = exp(-i); - y_[9 - i] = 2 * (x_[9 - i]); - } - auto f = [](double x) -> double { return 0; }; - double err = count_err(x_, f, n); - cubspl.build(n, - x_, - y_, - CubicSpline::BoundaryCondition::first_deriv, - CubicSpline::BoundaryCondition::first_deriv, - 2, - 2); - - int ni = 6; - x_interp_[0] = 0.0; - x_interp_[1] = 0.01; - x_interp_[2] = 0.10; - x_interp_[3] = 0.33; - x_interp_[4] = 0.66; - x_interp_[5] = 0.99; - - y_ref_[0] = 0.000000000000000; - y_ref_[1] = 0.020000000000000; - y_ref_[2] = 0.200000000000000; - y_ref_[3] = 0.660000000000000; - y_ref_[4] = 1.320000000000000; - y_ref_[5] = 1.980000000000000; - - cubspl.eval(ni, x_interp_, y_interp_); - for (int i = 0; i != ni; ++i) - { - EXPECT_NEAR(y_interp_[i], y_ref_[i], err); - } -} - -TEST_F(CubicSplineTest, SecondDeriv_2x_uniform) -{ - CubicSpline cubspl; - - int n = 10; - for (int i = 0; i != n; ++i) - { - x_[i] = ((double)i * 10.0); - y_[i] = 2 * x_[i]; - } - auto f = [](double x) -> double { return 0; }; - double err = count_err(x_, f, n); - cubspl.build(n, - x_, - y_, - CubicSpline::BoundaryCondition::second_deriv, - CubicSpline::BoundaryCondition::second_deriv, - 0, - 0); - - int ni = 6; - x_interp_[0] = 0.0; - x_interp_[1] = 1.60; - x_interp_[2] = 3.20; - x_interp_[3] = 4.80; - x_interp_[4] = 6.40; - x_interp_[5] = 8.00; - - y_ref_[0] = 0.000000000000000; - y_ref_[1] = 3.200000000000000; - y_ref_[2] = 6.400000000000000; - y_ref_[3] = 9.600000000000000; - y_ref_[4] = 12.800000000000000; - y_ref_[5] = 16.000000000000000; - - cubspl.eval(ni, x_interp_, y_interp_); - for (int i = 0; i != ni; ++i) - { - EXPECT_NEAR(y_interp_[i], y_ref_[i], err); - } -} - -TEST_F(CubicSplineTest, SecondDeriv_2x_Notuniform) -{ - CubicSpline cubspl; - - int n = 10; - x_[0] = 0; - y_[0] = 0; - for (int i = 8; i >= 0; i--) - { - x_[9 - i] = exp(-i); - y_[9 - i] = 2 * (x_[9 - i]); - } - auto f = [](double x) -> double { return 0; }; - double err = count_err(x_, f, n); - cubspl.build(n, - x_, - y_, - CubicSpline::BoundaryCondition::second_deriv, - CubicSpline::BoundaryCondition::second_deriv, - 0, - 0); - - int ni = 6; - x_interp_[0] = 0.0; - x_interp_[1] = 0.01; - x_interp_[2] = 0.10; - x_interp_[3] = 0.33; - x_interp_[4] = 0.66; - x_interp_[5] = 0.99; - - y_ref_[0] = 0.000000000000000; - y_ref_[1] = 0.020000000000000; - y_ref_[2] = 0.200000000000000; - y_ref_[3] = 0.660000000000000; - y_ref_[4] = 1.320000000000000; - y_ref_[5] = 1.980000000000000; - - cubspl.eval(ni, x_interp_, y_interp_); - for (int i = 0; i != ni; ++i) - { - EXPECT_NEAR(y_interp_[i], y_ref_[i], err); - } -} - -TEST_F(CubicSplineTest, NotAKnot_2x_uniform) -{ - CubicSpline cubspl; - - int n = 10; - for (int i = 0; i != n; ++i) - { - x_[i] = ((double)i * 10.0); - y_[i] = 2 * (x_[i]); - } - auto f = [](double x) -> double { return 0; }; - double err = count_err(x_, f, n); - cubspl.build(n, x_, y_, CubicSpline::BoundaryCondition::not_a_knot, CubicSpline::BoundaryCondition::not_a_knot); - - int ni = 6; - x_interp_[0] = 0.0; - x_interp_[1] = 1.60; - x_interp_[2] = 3.20; - x_interp_[3] = 4.80; - x_interp_[4] = 6.40; - x_interp_[5] = 8.00; - - y_ref_[0] = 0.000000000000000; - y_ref_[1] = 3.200000000000000; - y_ref_[2] = 6.400000000000000; - y_ref_[3] = 9.600000000000000; - y_ref_[4] = 12.800000000000000; - y_ref_[5] = 16.000000000000000; - - cubspl.eval(ni, x_interp_, y_interp_); - for (int i = 0; i != ni; ++i) - { - EXPECT_NEAR(y_interp_[i], y_ref_[i], err); - } -} - -TEST_F(CubicSplineTest, NotAKnot_2x_Notuniform) -{ - CubicSpline cubspl; - - int n = 10; - x_[0] = 0; - y_[0] = 0; - for (int i = 8; i >= 0; i--) - { - x_[9 - i] = exp(-i); - y_[9 - i] = 2 * (x_[9 - i]); - } - - cubspl.build(n, x_, y_, CubicSpline::BoundaryCondition::not_a_knot, CubicSpline::BoundaryCondition::not_a_knot); - auto f = [](double x) -> double { return 0; }; - double err = count_err(x_, f, n); - int ni = 6; - x_interp_[0] = 0.0; - x_interp_[1] = 0.01; - x_interp_[2] = 0.10; - x_interp_[3] = 0.33; - x_interp_[4] = 0.66; - x_interp_[5] = 0.99; - - y_ref_[0] = 0.000000000000000; - y_ref_[1] = 0.020000000000000; - y_ref_[2] = 0.200000000000000; - y_ref_[3] = 0.660000000000000; - y_ref_[4] = 1.320000000000000; - y_ref_[5] = 1.980000000000000; - - cubspl.eval(ni, x_interp_, y_interp_); - for (int i = 0; i != ni; ++i) - { - EXPECT_NEAR(y_interp_[i], y_ref_[i], err); - } -} - -TEST_F(CubicSplineTest, FirstDeriv_expx_uniform) -{ - CubicSpline cubspl; - - int n = 10; - for (int i = 0; i != n; ++i) - { - x_[i] = ((double)i / 10.0); - y_[i] = exp(-x_[i]); - } - auto f = [](double x) -> double { return exp(-x); }; - double err = count_err(x_, f, n); - cubspl.build(n, - x_, - y_, - CubicSpline::BoundaryCondition::first_deriv, - CubicSpline::BoundaryCondition::first_deriv, - -1, - -0.406570); - - int ni = 6; - x_interp_[0] = 0.000000000000000; - x_interp_[1] = 0.010000000000000; - x_interp_[2] = 0.100000000000000; - x_interp_[3] = 0.200000000000000; - x_interp_[4] = 0.400000000000000; - x_interp_[5] = 0.800000000000000; - y_ref_[0] = 1.000000000000000; - y_ref_[1] = 0.990049833749168; - y_ref_[2] = 0.904837418035960; - y_ref_[3] = 0.818730753077982; - y_ref_[4] = 0.670320046035639; - y_ref_[5] = 0.449328964117222; - - cubspl.eval(ni, x_interp_, y_interp_); - for (int i = 0; i != ni; ++i) - { - EXPECT_NEAR(y_interp_[i], y_ref_[i], err); - } -} - -TEST_F(CubicSplineTest, FirstDeriv_expx_Notuniform) -{ - CubicSpline cubspl; - - int n = 10; - x_[0] = 0; - y_[0] = 1; - for (int i = 8; i >= 0; i--) - { - x_[9 - i] = exp(-i); - y_[9 - i] = exp(-(x_[9 - i])); - } - auto f = [](double x) -> double { return exp(-x); }; - double err = count_err(x_, f, n); - cubspl.build(n, - x_, - y_, - CubicSpline::BoundaryCondition::first_deriv, - CubicSpline::BoundaryCondition::first_deriv, - -1, - -0.367879); - - int ni = 6; - - x_interp_[0] = 0.000000000000000; - x_interp_[1] = 0.010000000000000; - x_interp_[2] = 0.100000000000000; - x_interp_[3] = 0.330000000000000; - x_interp_[4] = 0.660000000000000; - x_interp_[5] = 0.990000000000000; - y_ref_[0] = 1.000000000000000; - y_ref_[1] = 0.990049833749168; - y_ref_[2] = 0.904837418035960; - y_ref_[3] = 0.718923733431926; - y_ref_[4] = 0.516851334491699; - y_ref_[5] = 0.371576691022046; - - cubspl.eval(ni, x_interp_, y_interp_); - for (int i = 0; i != ni; ++i) - { - EXPECT_NEAR(y_interp_[i], y_ref_[i], err); - } -} - -TEST_F(CubicSplineTest, SecondDeriv_expx_uniform) -{ - CubicSpline cubspl; - - int n = 10; - for (int i = 0; i != n; ++i) - { - x_[i] = ((double)i / 10.0); - y_[i] = exp(-x_[i]); - } - auto f = [](double x) -> double { return exp(-x); }; - double err = count_err(x_, f, n); - cubspl.build(n, - x_, - y_, - CubicSpline::BoundaryCondition::second_deriv, - CubicSpline::BoundaryCondition::second_deriv, - 1, - 0.406570); - - int ni = 6; - x_interp_[0] = 0.000000000000000; - x_interp_[1] = 0.010000000000000; - x_interp_[2] = 0.100000000000000; - x_interp_[3] = 0.200000000000000; - x_interp_[4] = 0.400000000000000; - x_interp_[5] = 0.800000000000000; - y_ref_[0] = 1.000000000000000; - y_ref_[1] = 0.990049833749168; - y_ref_[2] = 0.904837418035960; - y_ref_[3] = 0.818730753077982; - y_ref_[4] = 0.670320046035639; - y_ref_[5] = 0.449328964117222; - - cubspl.eval(ni, x_interp_, y_interp_); - for (int i = 0; i != ni; ++i) - { - EXPECT_NEAR(y_interp_[i], y_ref_[i], err); - } -} - -TEST_F(CubicSplineTest, SecondDeriv_expx_Notuniform) -{ - CubicSpline cubspl; - int n = 10; - x_[0] = 0; - y_[0] = 1; - for (int i = 8; i >= 0; i--) - { - x_[9 - i] = exp(-i); - y_[9 - i] = exp(-(x_[9 - i])); - } - auto f = [](double x) -> double { return exp(-x); }; - double err = count_err(x_, f, n); - cubspl.build(n, - x_, - y_, - CubicSpline::BoundaryCondition::second_deriv, - CubicSpline::BoundaryCondition::second_deriv, - 1, - 0.367879441171442); - - int ni = 6; - x_interp_[0] = 0.000000000000000; - x_interp_[1] = 0.010000000000000; - x_interp_[2] = 0.100000000000000; - x_interp_[3] = 0.200000000000000; - x_interp_[4] = 0.400000000000000; - x_interp_[5] = 0.800000000000000; - - y_ref_[0] = 1.000000000000000; - y_ref_[1] = 0.990049833749168; - y_ref_[2] = 0.904837418035960; - y_ref_[3] = 0.818730753077982; - y_ref_[4] = 0.670320046035639; - y_ref_[5] = 0.449328964117222; - - cubspl.eval(ni, x_interp_, y_interp_); - for (int i = 0; i != ni; ++i) - { - EXPECT_NEAR(y_interp_[i], y_ref_[i], err); - } -} - -// TEST_F(CubicSplineTest, NotAKnot_expx_uniform) -// { -// CubicSpline cubspl; - -// int n = 10; -// for (int i = 0; i != n; ++i) -// { -// x_[i] = ((double)i / 10.0); -// y_[i] = exp(-x_[i]); -// } -// double err = count_err(x_, 2, n); - -// cubspl.build(n, x_, y_, CubicSpline::BoundaryCondition::not_a_knot, CubicSpline::BoundaryCondition::not_a_knot); - -// int ni = 6; - -// x_interp_[0] = 0.000000000000000; -// x_interp_[1] = 0.010000000000000; -// x_interp_[2] = 0.100000000000000; -// x_interp_[3] = 0.200000000000000; -// x_interp_[4] = 0.400000000000000; -// x_interp_[5] = 0.800000000000000; -// y_ref_[0] = 1.000000000000000; -// y_ref_[1] = 0.990049833749168; -// y_ref_[2] = 0.904837418035960; -// y_ref_[3] = 0.818730753077982; -// y_ref_[4] = 0.670320046035639; -// y_ref_[5] = 0.449328964117222; - -// cubspl.eval(ni, x_interp_, y_interp_); -// for (int i = 0; i != ni; ++i) -// { -// EXPECT_NEAR(y_interp_[i], y_ref_[i], err); -// } -// } - -TEST_F(CubicSplineTest, NotAKnot_expx_Notuniform) -{ - CubicSpline cubspl; - - int n = 10; - x_[0] = 0; - y_[0] = 1; - for (int i = 8; i >= 0; i--) - { - x_[9 - i] = exp(-i); - y_[9 - i] = exp(-(x_[9 - i])); - } - auto f = [](double x) -> double { return exp(-x); }; - double err = count_err(x_, f, n); - - cubspl.build(n, x_, y_, CubicSpline::BoundaryCondition::not_a_knot, CubicSpline::BoundaryCondition::not_a_knot); - - int ni = 6; - x_interp_[0] = 0.000000000000000; - x_interp_[1] = 0.010000000000000; - x_interp_[2] = 0.100000000000000; - x_interp_[3] = 0.200000000000000; - x_interp_[4] = 0.400000000000000; - x_interp_[5] = 0.800000000000000; - y_ref_[0] = 1.000000000000000; - y_ref_[1] = 0.990049833749168; - y_ref_[2] = 0.904837418035960; - y_ref_[3] = 0.818730753077982; - y_ref_[4] = 0.670320046035639; - y_ref_[5] = 0.449328964117222; - - cubspl.eval(ni, x_interp_, y_interp_); - for (int i = 0; i != ni; ++i) - { - EXPECT_NEAR(y_interp_[i], y_ref_[i], err); - } -} - -TEST_F(CubicSplineTest, FirstDeriv_lnx_uniform) -{ - CubicSpline cubspl; - - int n = 10; - for (int i = 1; i != n + 1; ++i) - { - x_[i] = ((double)i / 2.0); - y_[i] = log(x_[i]); - } - auto f = [](double x) -> double { return -6 * pow(x, -4); }; - double err = count_err(x_, f, n); - cubspl.build(n, - x_, - y_, - CubicSpline::BoundaryCondition::first_deriv, - CubicSpline::BoundaryCondition::first_deriv, - 2, - 0.2); - - int ni = 6; - x_interp_[0] = 0.001000000000000; - x_interp_[1] = 0.010000000000000; - x_interp_[2] = 0.100000000000000; - x_interp_[3] = 1.000000000000000; - x_interp_[4] = 2.000000000000000; - x_interp_[5] = 4.000000000000000; - y_ref_[0] = -6.907755278982137; - y_ref_[1] = -4.605170185988091; - y_ref_[2] = -2.302585092994045; - y_ref_[3] = 0.000000000000000; - y_ref_[4] = 0.693147180559945; - y_ref_[5] = 1.386294361119891; - - cubspl.eval(ni, x_interp_, y_interp_); - for (int i = 0; i != ni; ++i) - { - EXPECT_NEAR(y_interp_[i], y_ref_[i], err); - } -} - -TEST_F(CubicSplineTest, FirstDeriv_lnx_Notuniform) -{ - CubicSpline cubspl; - - int n = 10; - for (int i = 9; i >= 0; i--) - { - x_[9 - i] = exp(-i) * 5; - y_[9 - i] = log(x_[9 - i]); - } - auto f = [](double x) -> double { return -6 * pow(x, -4); }; - double err = count_err(x_, f, n); - cubspl.build(n, - x_, - y_, - CubicSpline::BoundaryCondition::first_deriv, - CubicSpline::BoundaryCondition::first_deriv, - 1620.616785515076799, - 0.2); - - int ni = 6; - x_interp_[0] = 0.001000000000000; - x_interp_[1] = 0.010000000000000; - x_interp_[2] = 0.100000000000000; - x_interp_[3] = 1.000000000000000; - x_interp_[4] = 2.000000000000000; - x_interp_[5] = 4.000000000000000; - y_ref_[0] = -6.907755278982137; - y_ref_[1] = -4.605170185988091; - y_ref_[2] = -2.302585092994045; - y_ref_[3] = 0.000000000000000; - y_ref_[4] = 0.693147180559945; - y_ref_[5] = 1.386294361119891; - - cubspl.eval(ni, x_interp_, y_interp_); - for (int i = 0; i != ni; ++i) - { - EXPECT_NEAR(y_interp_[i], y_ref_[i], err); - } -} - -TEST_F(CubicSplineTest, SecondDeriv_lnx_uniform) -{ - CubicSpline cubspl; - - int n = 10; - for (int i = 1; i != n + 1; ++i) - { - x_[i] = ((double)i / 2.0); - y_[i] = log(x_[i]); - } - auto f = [](double x) -> double { return -6 * pow(x, -4); }; - double err = count_err(x_, f, n); - cubspl.build(n, - x_, - y_, - CubicSpline::BoundaryCondition::second_deriv, - CubicSpline::BoundaryCondition::second_deriv, - -4, - -0.04); - - int ni = 6; - x_interp_[0] = 0.001000000000000; - x_interp_[1] = 0.010000000000000; - x_interp_[2] = 0.100000000000000; - x_interp_[3] = 1.000000000000000; - x_interp_[4] = 2.000000000000000; - x_interp_[5] = 4.000000000000000; - y_ref_[0] = -6.907755278982137; - y_ref_[1] = -4.605170185988091; - y_ref_[2] = -2.302585092994045; - y_ref_[3] = 0.000000000000000; - y_ref_[4] = 0.693147180559945; - y_ref_[5] = 1.386294361119891; - - cubspl.eval(ni, x_interp_, y_interp_); - for (int i = 0; i != ni; ++i) - { - EXPECT_NEAR(y_interp_[i], y_ref_[i], err); - } -} - -TEST_F(CubicSplineTest, SecondDeriv_lnx_Notuniform) -{ - CubicSpline cubspl; - int n = 10; - for (int i = 9; i >= 0; i--) - { - x_[9 - i] = exp(-i) * 5; - y_[9 - i] = log(x_[9 - i]); - } - auto f = [](double x) -> double { return -6 * pow(x, -4); }; - double err = count_err(x_, f, n); - cubspl.build(n, - x_, - y_, - CubicSpline::BoundaryCondition::second_deriv, - CubicSpline::BoundaryCondition::second_deriv, - -2626398.765493220183998, - 0.04); - - int ni = 6; - x_interp_[0] = 0.001000000000000; - x_interp_[1] = 0.010000000000000; - x_interp_[2] = 0.100000000000000; - x_interp_[3] = 1.000000000000000; - x_interp_[4] = 2.000000000000000; - x_interp_[5] = 4.000000000000000; - y_ref_[0] = -6.907755278982137; - y_ref_[1] = -4.605170185988091; - y_ref_[2] = -2.302585092994045; - y_ref_[3] = 0.000000000000000; - y_ref_[4] = 0.693147180559945; - y_ref_[5] = 1.386294361119891; - cubspl.eval(ni, x_interp_, y_interp_); - for (int i = 0; i != ni; ++i) - { - EXPECT_NEAR(y_interp_[i], y_ref_[i], err); - } -} - -TEST_F(CubicSplineTest, NotAKnot_lnx_uniform) -{ - CubicSpline cubspl; - - int n = 10; - for (int i = 1; i != n + 1; ++i) - { - x_[i] = ((double)i / 2.0); - y_[i] = log(x_[i]); - } - auto f = [](double x) -> double { return -6 * pow(x, -4); }; - double err = count_err(x_, f, n); - - cubspl.build(n, x_, y_, CubicSpline::BoundaryCondition::not_a_knot, CubicSpline::BoundaryCondition::not_a_knot); - - int ni = 6; - x_interp_[0] = 0.001000000000000; - x_interp_[1] = 0.010000000000000; - x_interp_[2] = 0.100000000000000; - x_interp_[3] = 1.000000000000000; - x_interp_[4] = 2.000000000000000; - x_interp_[5] = 4.000000000000000; - y_ref_[0] = -6.907755278982137; - y_ref_[1] = -4.605170185988091; - y_ref_[2] = -2.302585092994045; - y_ref_[3] = 0.000000000000000; - y_ref_[4] = 0.693147180559945; - y_ref_[5] = 1.386294361119891; - - cubspl.eval(ni, x_interp_, y_interp_); - for (int i = 0; i != ni; ++i) - { - EXPECT_NEAR(y_interp_[i], y_ref_[i], err); - } -} - -TEST_F(CubicSplineTest, NotAKnot_lnx_Notuniform) -{ - CubicSpline cubspl; - - int n = 10; - for (int i = 9; i >= 0; i--) - { - x_[9 - i] = exp(-i) * 5; - y_[9 - i] = log(x_[9 - i]); - } - auto f = [](double x) -> double { return -6 * pow(x, -4); }; - double err = count_err(x_, f, n); - - cubspl.build(n, x_, y_, CubicSpline::BoundaryCondition::not_a_knot, CubicSpline::BoundaryCondition::not_a_knot); - - int ni = 6; - x_interp_[0] = 0.001000000000000; - x_interp_[1] = 0.010000000000000; - x_interp_[2] = 0.100000000000000; - x_interp_[3] = 1.000000000000000; - x_interp_[4] = 2.000000000000000; - x_interp_[5] = 4.000000000000000; - y_ref_[0] = -6.907755278982137; - y_ref_[1] = -4.605170185988091; - y_ref_[2] = -2.302585092994045; - y_ref_[3] = 0.000000000000000; - y_ref_[4] = 0.693147180559945; - y_ref_[5] = 1.386294361119891; - - cubspl.eval(ni, x_interp_, y_interp_); - for (int i = 0; i != ni; ++i) - { - EXPECT_NEAR(y_interp_[i], y_ref_[i], err); - } -} - -TEST_F(CubicSplineTest, SecondDeriv) -{ - CubicSpline cubspl; - - int n = 10; - for (int i = 0; i != n; ++i) - { - x_[i] = std::sqrt(i); - y_[i] = std::exp(-x_[i]); - } - - cubspl.build(n, - x_, - y_, - CubicSpline::BoundaryCondition::second_deriv, - CubicSpline::BoundaryCondition::second_deriv, - -1, - -0.01); - - int ni = 6; - x_interp_[0] = 0.0; - x_interp_[1] = 0.01; - x_interp_[2] = 1.99; - x_interp_[3] = 2.0; - x_interp_[4] = 2.54; - x_interp_[5] = 3.00; - - y_ref_[0] = 1.; - y_ref_[1] = 0.9952111318752899; - y_ref_[2] = 0.13668283949289; - y_ref_[3] = 0.1353352832366127; - y_ref_[4] = 0.0788753653329337; - y_ref_[5] = 0.0497870683678639; - - cubspl.eval(ni, x_interp_, y_interp_); - for (int i = 0; i != ni; ++i) - { - EXPECT_NEAR(y_interp_[i], y_ref_[i], tol); - } -} - int main(int argc, char** argv) { diff --git a/source/module_base/test/mathzone_add1_test.cpp b/source/module_base/test/mathzone_add1_test.cpp index 91b8135d4d..87e2c582b7 100644 --- a/source/module_base/test/mathzone_add1_test.cpp +++ b/source/module_base/test/mathzone_add1_test.cpp @@ -1,7 +1,6 @@ #include "../mathzone_add1.h" - -#include "gmock/gmock.h" #include "gtest/gtest.h" +#include "gmock/gmock.h" /************************************************ * unit test of class Mathzone_Add1 @@ -30,327 +29,208 @@ class MathzoneAdd1Test : public testing::Test { - protected: - const int MaxInt = 100; - int nr_in = 17; - int nr_out = 161; - double* r_in; - double* r_out; - double* y2; - double* psi_in; - double* psi_out; - double* dpsi; - void SetUp() - { - r_in = new double[nr_in]; - r_out = new double[nr_out]; - y2 = new double[nr_in]; - psi_in = new double[nr_in]; - psi_out = new double[nr_out]; - dpsi = new double[nr_out]; - } - void TearDown() - { - delete[] r_in; - delete[] r_out; - delete[] y2; - delete[] psi_in; - delete[] psi_out; - delete[] dpsi; - } +protected: + const int MaxInt = 100; + int nr_in = 17; + int nr_out = 161; + double *r_in; + double *r_out; + double *y2; + double *psi_in; + double *psi_out; + double *dpsi; + void SetUp() + { + r_in = new double[nr_in]; + r_out = new double[nr_out]; + y2 = new double[nr_in]; + psi_in = new double[nr_in]; + psi_out = new double[nr_out]; + dpsi = new double[nr_out]; + } + void TearDown() + { + delete[] r_in; + delete[] r_out; + delete[] y2; + delete[] psi_in; + delete[] psi_out; + delete[] dpsi; + } }; TEST_F(MathzoneAdd1Test, Constructor) { - EXPECT_NO_THROW(ModuleBase::Mathzone_Add1 MA1); + EXPECT_NO_THROW(ModuleBase::Mathzone_Add1 MA1); } -#define PI 3.1415926535897932 /// first kind boundary condition: f'(0) = f'(n) = 0.0 TEST_F(MathzoneAdd1Test, CubicSplineBoundary1) { - // data from abacus/tests/integrate/tools/PP_ORB/Si_gga_8au_60Ry_2s2p1d.orb - // data for d orbital of Si : L = 2, N = 0 - psi_in[0] = 0; - psi_in[1] = -2.583946346740e-01; - psi_in[2] = -4.570087269049e-01; - psi_in[3] = -4.374680500187e-01; - psi_in[4] = -3.587829079989e-01; - psi_in[5] = -2.581772323753e-01; - psi_in[6] = -1.616203660437e-01; - psi_in[7] = -9.108838081645e-02; - psi_in[8] = -5.202206559586e-02; - psi_in[9] = -3.126875315134e-02; - psi_in[10] = -1.860199873973e-02; - psi_in[11] = -8.049945178799e-03; - psi_in[12] = -1.652010824028e-03; - psi_in[13] = 1.495515249035e-03; - psi_in[14] = 3.221037475903e-03; - psi_in[15] = 3.802139894646e-03; - psi_in[16] = 0; - for (int i = 0; i < nr_in; i++) - { - r_in[i] = i * 0.5; - // std::cout<< r_in[i] << " " << psi_in[i] << std::endl; // for plotting - } - for (int i = 0; i < nr_out; i++) - { - r_out[i] = i * 0.05; - } - ModuleBase::Mathzone_Add1::SplineD2(r_in, psi_in, nr_in, 0.0, 0.0, y2); - // std::cout << "y2[0] "<< y2[0] << " y2[nr_in] "<< y2[nr_in-1] << std::endl; // for checking - ModuleBase::Mathzone_Add1::Cubic_Spline_Interpolation(r_in, psi_in, y2, nr_in, r_out, nr_out, psi_out, dpsi); - for (int i = 0; i < nr_out; i++) - { - int j = i / 10; - if (i % 10 == 0) - { - EXPECT_EQ(psi_in[j], psi_out[i]); - } - // std::cout<< r_out[i] << " " << psi_out[i] << std::endl; // for plotting - } - EXPECT_NEAR(dpsi[0], 0.0, 1e-15); - EXPECT_NEAR(dpsi[nr_out - 1], 0.0, 1e-15); - // std::cout< (y) ? (x) : (y)) - -double count_err(double* x, std::function func, int n, int derivative) -{ - double maxf4x = -10000000000; - double maxh = 0; - - for (int i = 0; i != n; ++i) - { - maxf4x = MAX(abs(func(x[i])), maxf4x); - } - // printf("maxf4x = %.8lf\n", maxf4x); - for (int i = 1; i != n; ++i) - { - maxh = MAX(x[i + 1] - x[i], maxh); - } - - // if(func==2) printf("maxh = %.8lf,maxf4x = %.8lf\n", maxh,maxf4x); - double err = (5.0 / 384.0) * maxf4x * pow(maxh, 4 - derivative); - return MAX(err, 1e-15); - ; -} - -/// first kind boundary condition: f'(0) = f'(n) = 0.0 -TEST_F(MathzoneAdd1Test, sinx_Boundary1) -{ - for (int i = 0; i <= 10; i++) - { - r_in[i] = i * 0.1 * PI + 0.5 * PI; - psi_in[i] = sin(r_in[i]); - } - auto f = [](double x) -> double { return sin(x); }; - double err = count_err(r_in, f, 11, 0); - for (int i = 0; i < 100; i++) - { - r_out[i] = i * 0.01 * PI + 0.5 * PI; - } - ModuleBase::Mathzone_Add1::SplineD2(r_in, psi_in, 11, 0.0, 0.0, y2); - ModuleBase::Mathzone_Add1::Cubic_Spline_Interpolation(r_in, psi_in, y2, 11, r_out, 100, psi_out, dpsi); - for (int i = 0; i < 100; i++) - { - double ans = sin(r_out[i]); - EXPECT_NEAR(psi_out[i], ans, err); - } -} - -/// second kind boundary condition: f''(0) = f''(n) = 0.0 -TEST_F(MathzoneAdd1Test, sinx_Boundary2) -{ - for (int i = 0; i <= 10; i++) - { - r_in[i] = i * 0.1 * PI; - psi_in[i] = sin(r_in[i]); - } - auto f = [](double x) -> double { return sin(x); }; - double err = count_err(r_in, f, 11, 0); - for (int i = 0; i < 100; i++) - { - r_out[i] = i * 0.01 * PI; - } - ModuleBase::Mathzone_Add1::SplineD2(r_in, psi_in, 11, 0.0, 0.0, y2); - ModuleBase::Mathzone_Add1::Cubic_Spline_Interpolation(r_in, psi_in, y2, 11, r_out, 100, psi_out, dpsi); - for (int i = 0; i < 100; i++) - { - double ans = sin(r_out[i]); - EXPECT_NEAR(psi_out[i], ans, err); - } -} - -TEST_F(MathzoneAdd1Test, expx) -{ - for (int i = 0; i <= 10; i++) - { - r_in[i] = i; - psi_in[i] = exp(r_in[i]); - } - auto f = [](double x) -> double { return exp(x); }; - double err = count_err(r_in, f, 11, 0); - for (int i = 0; i < 100; i++) - { - r_out[i] = i * 0.1; - } - double d2 = exp(10); - ModuleBase::Mathzone_Add1::SplineD2(r_in, psi_in, 11, 1, d2, y2); - ModuleBase::Mathzone_Add1::Cubic_Spline_Interpolation(r_in, psi_in, y2, 11, r_out, 100, psi_out, dpsi); - for (int i = 0; i < 100; i++) - { - double ans = exp(r_out[i]); - EXPECT_NEAR(psi_out[i], ans, err); - } -} - -// /// second kind boundary condition: f''(0) = f''(n) = 0.0 -// TEST_F(MathzoneAdd1Test, expx_Boundary2) -// { -// for (int i=0; i<=10; i++) -// { -// r_in[i] = i; -// psi_in[i] = exp(r_in[i]); - -// } -// double err = count_err(r_in, 2, 11, 0); -// for (int i=0; i< 100; i++) -// { -// r_out[i] = i*0.1; -// } -// double d2 = exp(10); -// ModuleBase::Mathzone_Add1::SplineD2(r_in,psi_in,11,1,d2,y2); -// ModuleBase::Mathzone_Add1::Cubic_Spline_Interpolation(r_in,psi_in,y2,11,r_out,100,psi_out,dpsi); -// for (int i=0; i< 100; i++) -// { -// double ans = exp(r_out[i]); -// EXPECT_NEAR(psi_out[i],ans,err); -// } -// } /// second kind boundary condition: f''(0) = f''(n) = 0.0 TEST_F(MathzoneAdd1Test, CubicSplineBoundary2) { - // data from abacus/tests/integrate/tools/PP_ORB/Si_gga_8au_60Ry_2s2p1d.orb - // data for 1st p orbital of Si: L = 1, N= 0 - psi_in[0] = 0; - psi_in[1] = 2.023466616834e-01; - psi_in[2] = 3.318755771343e-01; - psi_in[3] = 3.648245752646e-01; - psi_in[4] = 3.224822944963e-01; - psi_in[5] = 2.491332695240e-01; - psi_in[6] = 1.807635173291e-01; - psi_in[7] = 1.266983610308e-01; - psi_in[8] = 8.649140297968e-02; - psi_in[9] = 5.949030687701e-02; - psi_in[10] = 4.039513774853e-02; - psi_in[11] = 2.778453347548e-02; - psi_in[12] = 1.985533549037e-02; - psi_in[13] = 1.345471632235e-02; - psi_in[14] = 9.880871041599e-03; - psi_in[15] = 7.795456942712e-03; - psi_in[16] = 0; - for (int i = 0; i < nr_in; i++) - { - r_in[i] = i * 0.5; - // std::cout<< r_in[i] << " " << psi_in[i] << std::endl; // for plotting - } - for (int i = 0; i < nr_out; i++) - { - r_out[i] = i * 0.05; - } - ModuleBase::Mathzone_Add1::SplineD2(r_in, psi_in, nr_in, 100000.0, 100000.0, y2); - EXPECT_EQ(y2[0], 0.0); - EXPECT_EQ(y2[nr_in - 1], 0.0); - // std::cout << "y2[0] "<< y2[0] << " y2[nr_in] "<< y2[nr_in-1] << std::endl; // for checking - ModuleBase::Mathzone_Add1::Cubic_Spline_Interpolation(r_in, psi_in, y2, nr_in, r_out, nr_out, psi_out, dpsi); - for (int i = 0; i < nr_out; i++) - { - int j = i / 10; - if (i % 10 == 0) - { - EXPECT_EQ(psi_in[j], psi_out[i]); - } - // std::cout<< r_out[i] << " " << psi_out[i] << std::endl; // for plotting - } - // std::cout< std::string { formatter::Fmt fmt(0, 15, ' ', false, false, false); diff --git a/source/module_basis/module_nao/two_center_table.h b/source/module_basis/module_nao/two_center_table.h index 9bfb207ba0..cf10398dd9 100644 --- a/source/module_basis/module_nao/two_center_table.h +++ b/source/module_basis/module_nao/two_center_table.h @@ -9,7 +9,7 @@ class TwoCenterTable { public: TwoCenterTable() = default; - ~TwoCenterTable() { delete[] rgrid_; } + ~TwoCenterTable() = default; TwoCenterTable(const TwoCenterTable&) = delete; TwoCenterTable& operator=(const TwoCenterTable&) = delete; diff --git a/source/module_cell/atom_spec.cpp b/source/module_cell/atom_spec.cpp index bade474f60..61cc3acec7 100644 --- a/source/module_cell/atom_spec.cpp +++ b/source/module_cell/atom_spec.cpp @@ -5,7 +5,6 @@ Atom::Atom() { na = 0; label = "\0"; - label_orb = "\0"; nw = 0; nwl = 0; Rcut = 0.0; // pengfei Li 16-2-29 diff --git a/source/module_cell/atom_spec.h b/source/module_cell/atom_spec.h index 07ee346bdb..4a1848a14b 100644 --- a/source/module_cell/atom_spec.h +++ b/source/module_cell/atom_spec.h @@ -40,7 +40,6 @@ class Atom ModuleBase::Vector3 *taud;// Direct coordinates of each atom in this type. ModuleBase::Vector3 *vel;// velocities of each atom in this type. ModuleBase::Vector3 *force; // force acting on each atom in this type. - std::string label_orb; // atomic Element symbol in the orbital file of lcao double* mag; double* angle1;//spin angle, added by zhengdy-soc diff --git a/source/module_cell/read_atoms.cpp b/source/module_cell/read_atoms.cpp index 046c32065c..4a15ce7e8a 100644 --- a/source/module_cell/read_atoms.cpp +++ b/source/module_cell/read_atoms.cpp @@ -1202,10 +1202,6 @@ void UnitCell::read_orb_file(int it, std::string &orb_file, std::ofstream &ofs_r while (ifs.good()) { ifs >> word; - if (strcmp("Element", word) == 0) // pengfei Li 16-2-29 - { - ModuleBase::GlobalFunc::READ_VALUE(ifs, atom->label_orb); - } if (strcmp("Lmax", word) == 0) { ModuleBase::GlobalFunc::READ_VALUE(ifs, atom->nwl); diff --git a/source/module_cell/test/atom_spec_test.cpp b/source/module_cell/test/atom_spec_test.cpp index 94fb133fe1..325cbea03e 100644 --- a/source/module_cell/test/atom_spec_test.cpp +++ b/source/module_cell/test/atom_spec_test.cpp @@ -67,7 +67,7 @@ TEST_F(AtomSpecTest, PrintAtom) ofs.close(); ifs.open("tmp_atom_info"); std::string str((std::istreambuf_iterator(ifs)),std::istreambuf_iterator()); - EXPECT_THAT(str, testing::HasSubstr("label = C")); + EXPECT_THAT(str, testing::HasSubstr("label = C")); EXPECT_THAT(str, testing::HasSubstr("type = 1")); EXPECT_THAT(str, testing::HasSubstr("na = 2")); EXPECT_THAT(str, testing::HasSubstr("nwl = 2")); diff --git a/source/module_cell/test/unitcell_test.cpp b/source/module_cell/test/unitcell_test.cpp index 65a63674d0..ed3a20a081 100644 --- a/source/module_cell/test/unitcell_test.cpp +++ b/source/module_cell/test/unitcell_test.cpp @@ -278,24 +278,6 @@ TEST_F(UcellDeathTest,SetupWarningQuit2) EXPECT_THAT(output,testing::HasSubstr("set relax_new to be 1 for fixed_shape relaxation")); } -TEST_F(UcellDeathTest, CompareAatomLabel) -{ - std::string stru_label[] = {"Ag", "Ag", "Ag", "47", "47", "47", "Silver", "Silver", "Silver", "Ag", "Ag", "Ag", "Ag_empty"}; - std::string pseudo_label[] = {"Ag", "47", "Silver", "Ag", "47", "Silver", "Ag", "47", "Silver", "Ag1", "ag", "ag_locpsp", "Ag" }; - for (int it = 0; it < 12; it++) - { - ucell->compare_atom_labels(stru_label[it], pseudo_label[it]); - } - stru_label[0] = "Fe"; - pseudo_label[0] = "O"; - std::string atom_label_in_orbtial = "atom label in orbital file "; - std::string mismatch_with_pseudo = " mismatch with pseudo file of "; - testing::internal::CaptureStdout(); - EXPECT_EXIT(ucell->compare_atom_labels(stru_label[0], pseudo_label[0]),::testing::ExitedWithCode(0),""); - output = testing::internal::GetCapturedStdout(); - EXPECT_THAT(output, testing::HasSubstr(atom_label_in_orbtial + stru_label[0] + mismatch_with_pseudo +pseudo_label[0])); -} - TEST_F(UcellTest,RemakeCell) { std::vector latname_in = {"sc","fcc","bcc","hexagonal","trigonal","st","bct","so","baco","fco","bco","sm","bacm","triclinic"}; diff --git a/source/module_cell/unitcell.cpp b/source/module_cell/unitcell.cpp index 66633f9bc6..f1a52dcc01 100644 --- a/source/module_cell/unitcell.cpp +++ b/source/module_cell/unitcell.cpp @@ -16,7 +16,6 @@ #include "module_base/parallel_common.h" #include "module_base/element_elec_config.h" #include "module_base/element_covalent_radius.h" -#include "module_base/atom_in.h" #ifdef USE_PAW #include "module_cell/module_paw/paw_cell.h" @@ -709,83 +708,71 @@ void UnitCell::read_pseudo(std::ofstream &ofs) read_cell_pseudopots(GlobalV::global_pseudo_dir, ofs); - if(GlobalV::MY_RANK == 0) + if(GlobalV::MY_RANK == 0 && GlobalV::out_element_info) { - for (int it = 0; it < this->ntype; it++) + for(int i=0;intype;i++) + { + ModuleBase::Global_File::make_dir_atom( this->atoms[i].label ); + } + for(int it=0; itlabel_orb.empty())) + std::stringstream ss; + ss << GlobalV::global_out_dir << atom->label + << "/" << atom->label + << ".NONLOCAL"; + std::ofstream ofs(ss.str().c_str()); + + ofs << "
" << std::endl; + ofs << std::setw(10) << atom->label << "\t" << "label" << std::endl; + ofs << std::setw(10) << atom->ncpp.pp_type << "\t" << "pseudopotential type" << std::endl; + ofs << std::setw(10) << atom->ncpp.lmax << "\t" << "lmax" << std::endl; + ofs << "
" << std::endl; + + ofs << "\n" << std::endl; + ofs << std::setw(10) << atom->ncpp.nbeta << "\t" << "nummber of projectors." << std::endl; + for(int ib=0; ibncpp.nbeta; ib++) { - compare_atom_labels(atom->label_orb, atom->ncpp.psd); + for(int ib2=0; ib2ncpp.nbeta; ib2++) + { + ofs << std::setw(10) << atom->ncpp.lll[ib] + << " " << atom->ncpp.lll[ib2] + << " " << atom->ncpp.dion(ib,ib2)<" << std::endl; - if(GlobalV::out_element_info) - { - for(int i=0;intype;i++) - { - ModuleBase::Global_File::make_dir_atom( this->atoms[i].label ); - } - for(int it=0; itncpp.nbeta; i++) { - Atom* atom = &atoms[it]; - std::stringstream ss; - ss << GlobalV::global_out_dir << atom->label - << "/" << atom->label - << ".NONLOCAL"; - std::ofstream ofs(ss.str().c_str()); - - ofs << "
" << std::endl; - ofs << std::setw(10) << atom->label << "\t" << "label" << std::endl; - ofs << std::setw(10) << atom->ncpp.pp_type << "\t" << "pseudopotential type" << std::endl; - ofs << std::setw(10) << atom->ncpp.lmax << "\t" << "lmax" << std::endl; - ofs << "
" << std::endl; - - ofs << "\n" << std::endl; - ofs << std::setw(10) << atom->ncpp.nbeta << "\t" << "nummber of projectors." << std::endl; - for(int ib=0; ibncpp.nbeta; ib++) + ofs << "" << std::endl; + ofs << std::setw(10) << i << "\t" << "the index of projectors." <ncpp.lll[i] << "\t" << "the angular momentum." <ncpp.mesh; + for(int j=atom->ncpp.mesh-1; j>=0; --j) { - for(int ib2=0; ib2ncpp.nbeta; ib2++) + if( std::abs( atom->ncpp.betar(i,j) ) > 1.0e-10 ) { - ofs << std::setw(10) << atom->ncpp.lll[ib] - << " " << atom->ncpp.lll[ib2] - << " " << atom->ncpp.dion(ib,ib2)<" << std::endl; - - for(int i=0; incpp.nbeta; i++) + if(cut_mesh %2 == 0) ++cut_mesh; + + ofs << std::setw(10) << cut_mesh << "\t" << "the number of mesh points." << std::endl; + + for(int j=0; j" << std::endl; - ofs << std::setw(10) << i << "\t" << "the index of projectors." <ncpp.lll[i] << "\t" << "the angular momentum." <ncpp.mesh; - for(int j=atom->ncpp.mesh-1; j>=0; --j) - { - if( std::abs( atom->ncpp.betar(i,j) ) > 1.0e-10 ) - { - cut_mesh = j; - break; - } - } - if(cut_mesh %2 == 0) ++cut_mesh; - - ofs << std::setw(10) << cut_mesh << "\t" << "the number of mesh points." << std::endl; - - for(int j=0; jncpp.r[j] - << std::setw(15) << atom->ncpp.betar(i, j) - << std::setw(15) << atom->ncpp.rab[j] << std::endl; - } - ofs << "" << std::endl; + ofs << std::setw(15) << atom->ncpp.r[j] + << std::setw(15) << atom->ncpp.betar(i, j) + << std::setw(15) << atom->ncpp.rab[j] << std::endl; } - - ofs.close(); + ofs << "" << std::endl; } + + ofs.close(); } } @@ -1649,62 +1636,4 @@ void UnitCell::cal_nelec(double& nelec) } } return; -} - -void UnitCell::compare_atom_labels(std::string label1, std::string label2) -{ - if (label1 != label2) //'!( "Ag" == "Ag" || "47" == "47" || "Silver" == Silver" )' - { - atom_in ai; - if (!(std::to_string(ai.atom_Z[label1]) == label2 || // '!( "Ag" == "47" )' - ai.atom_symbol[label1] == label2 || // '!( "Ag" == "Silver" )' - label1 == std::to_string(ai.atom_Z[label2]) || // '!( "47" == "Ag" )' - label1 == std::to_string(ai.symbol_Z[label2]) || // '!( "47" == "Silver" )' - label1 == ai.atom_symbol[label2] || // '!( "Silver" == "Ag" )' - std::to_string(ai.symbol_Z[label1]) == label2 )) // '!( "Silver" == "47" )' - { - std::string stru_label = ""; - std::string psuedo_label = ""; - for (int ip = 0; ip < label1.length(); ip++) - { - if (!(isdigit(label1[ip]) || label1[ip]=='_')) - { - stru_label += label1[ip]; - } - else - { - break; - } - } - stru_label[0] = toupper(stru_label[0]); - - for (int ip = 0; ip < label2.length(); ip++) - { - if (!(isdigit(label2[ip]) || label2[ip]=='_')) - { - psuedo_label += label2[ip]; - } - else - { - break; - } - } - psuedo_label[0] = toupper(psuedo_label[0]); - - if (!(stru_label == psuedo_label || //' !("Ag1" == "ag_locpsp" || "47" == "47" || "Silver" == Silver" )' - std::to_string(ai.atom_Z[stru_label]) == psuedo_label || // ' !("Ag1" == "47" )' - ai.atom_symbol[stru_label] == psuedo_label || // ' !("Ag1" == "Silver")' - stru_label == std::to_string(ai.atom_Z[psuedo_label]) || // ' !("47" == "Ag1" )' - stru_label == std::to_string(ai.symbol_Z[psuedo_label]) || // ' !("47" == "Silver1" )' - stru_label == ai.atom_symbol[psuedo_label] || // ' !("Silver1" == "Ag" )' - std::to_string(ai.symbol_Z[stru_label]) == psuedo_label )) // ' !("Silver1" == "47" )' - - - { - std::string atom_label_in_orbtial = "atom label in orbital file "; - std::string mismatch_with_pseudo = " mismatch with pseudo file of "; - ModuleBase::WARNING_QUIT("UnitCell::read_pseudo", atom_label_in_orbtial + label1 + mismatch_with_pseudo +label2); - } - } - } } \ No newline at end of file diff --git a/source/module_cell/unitcell.h b/source/module_cell/unitcell.h index 516deaf430..eabfe59d10 100644 --- a/source/module_cell/unitcell.h +++ b/source/module_cell/unitcell.h @@ -286,8 +286,6 @@ class UnitCell /// @brief calculate the total number of electrons in system (GlobalV::nelec) void cal_nelec(double& nelec); - /// @brief check consistency between two atom labels from STRU and pseudo or orb file - void compare_atom_labels(std::string label1, std::string label2); }; #endif //unitcell class diff --git a/source/module_esolver/esolver_ks_lcao.cpp b/source/module_esolver/esolver_ks_lcao.cpp index 5194b411e6..ee1c17f67a 100644 --- a/source/module_esolver/esolver_ks_lcao.cpp +++ b/source/module_esolver/esolver_ks_lcao.cpp @@ -670,7 +670,7 @@ void ESolver_KS_LCAO::updatepot(const int istep, const int iter) { if (elecstate::ElecStateLCAO::out_wfc_lcao) { - elecstate::ElecStateLCAO::out_wfc_flag = elecstate::ElecStateLCAO::out_wfc_lcao; + elecstate::ElecStateLCAO::out_wfc_flag = 1; } for (int ik = 0; ik < kv.nks; ik++) { diff --git a/source/module_esolver/esolver_ks_lcao_tddft.cpp b/source/module_esolver/esolver_ks_lcao_tddft.cpp index d0cd3b3060..7efb39bb85 100644 --- a/source/module_esolver/esolver_ks_lcao_tddft.cpp +++ b/source/module_esolver/esolver_ks_lcao_tddft.cpp @@ -287,7 +287,7 @@ void ESolver_KS_LCAO_TDDFT::updatepot(const int istep, const int iter) { if (elecstate::ElecStateLCAO::out_wfc_lcao) { - elecstate::ElecStateLCAO::out_wfc_flag = elecstate::ElecStateLCAO::out_wfc_lcao; + elecstate::ElecStateLCAO::out_wfc_flag = 1; } for (int ik = 0; ik < kv.nks; ik++) { diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/local_orbital_wfc.cpp b/source/module_hamilt_lcao/hamilt_lcaodft/local_orbital_wfc.cpp index c83ae78a48..248d01ddaa 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/local_orbital_wfc.cpp +++ b/source/module_hamilt_lcao/hamilt_lcaodft/local_orbital_wfc.cpp @@ -219,36 +219,14 @@ void Local_Orbital_wfc::wfc_2d_to_grid(const int istep, std::stringstream ss; if (GlobalV::out_app_flag) { - if (out_wfc_lcao == 1) - { - ss << GlobalV::global_out_dir << "LOWF_GAMMA_S" << GlobalV::CURRENT_SPIN + 1 << ".txt"; - } - else if (out_wfc_lcao == 2) - { - ss << GlobalV::global_out_dir << "LOWF_GAMMA_S" << GlobalV::CURRENT_SPIN + 1 << ".dat"; - } + ss << GlobalV::global_out_dir << "LOWF_GAMMA_S" << GlobalV::CURRENT_SPIN + 1 << ".dat"; } else { - if (out_wfc_lcao == 1) - { - ss << GlobalV::global_out_dir << istep << "_" - << "LOWF_GAMMA_S" << GlobalV::CURRENT_SPIN + 1 << ".txt"; - } - else if (out_wfc_lcao == 2) - { - ss << GlobalV::global_out_dir << istep << "_" - << "LOWF_GAMMA_S" << GlobalV::CURRENT_SPIN + 1 << ".dat"; - } - } - if (out_wfc_lcao == 1) - { - ModuleIO::write_wfc_nao(ss.str(), ctot, ekb, wg); - } - else if (out_wfc_lcao == 2) - { - ModuleIO::write_wfc_nao(ss.str(), ctot, ekb, wg, true); + ss << GlobalV::global_out_dir << istep << "_" + << "LOWF_GAMMA_S" << GlobalV::CURRENT_SPIN + 1 << ".dat"; } + ModuleIO::write_wfc_nao(ss.str(), ctot, ekb, wg); for (int i = 0; i < GlobalV::NBANDS; i++) { delete[] ctot[i]; @@ -329,37 +307,14 @@ void Local_Orbital_wfc::wfc_2d_to_grid(const int istep, std::stringstream ss; if (GlobalV::out_app_flag) { - if (out_wfc_lcao == 1) - { - ss << GlobalV::global_out_dir << "LOWF_K_" << ik + 1 << ".txt"; - } - else if (out_wfc_lcao == 2) - { - ss << GlobalV::global_out_dir << "LOWF_K_" << ik + 1 << ".dat"; - } + ss << GlobalV::global_out_dir << "LOWF_K_" << ik + 1 << ".dat"; } else { - if (out_wfc_lcao == 1) - { - ss << GlobalV::global_out_dir << istep << "_" - << "LOWF_K_" << ik + 1 << ".txt"; - } - else if (out_wfc_lcao == 2) - { - ss << GlobalV::global_out_dir << istep << "_" - << "LOWF_K_" << ik + 1 << ".dat"; - std::cout << __LINE__ << " " << ss.str() << std::endl; - } - } - if (out_wfc_lcao == 1) - { - ModuleIO::write_wfc_nao_complex(ss.str(), ctot, ik, kvec_c[ik], ekb, wg); - } - else if (out_wfc_lcao == 2) - { - ModuleIO::write_wfc_nao_complex(ss.str(), ctot, ik, kvec_c[ik], ekb, wg, true); + ss << GlobalV::global_out_dir << istep << "_" + << "LOWF_K_" << ik + 1 << ".dat"; } + ModuleIO::write_wfc_nao_complex(ss.str(), ctot, ik, kvec_c[ik], ekb, wg); for (int i = 0; i < GlobalV::NBANDS; i++) { delete[] ctot[i]; diff --git a/source/module_io/input.cpp b/source/module_io/input.cpp index 2463d37bf2..c39c438b87 100644 --- a/source/module_io/input.cpp +++ b/source/module_io/input.cpp @@ -324,7 +324,7 @@ void Input::Default(void) out_app_flag = true; out_mat_r = 0; // jingan add 2019-8-14 out_mat_dh = 0; - out_wfc_lcao = 0; + out_wfc_lcao = false; out_alllog = false; dos_emin_ev = -15; //(ev) dos_emax_ev = 15; //(ev) @@ -1297,7 +1297,7 @@ bool Input::Read(const std::string &fn) } else if (strcmp("out_wfc_lcao", word) == 0) { - read_value(ifs, out_wfc_lcao); + read_bool(ifs, out_wfc_lcao); } else if (strcmp("out_alllog", word) == 0) { @@ -2778,18 +2778,10 @@ void Input::Default_2(void) // jiyy add 2019-08-04 { scf_thr = 1.0e-7; } - else if (basis_type == "pw" and calculation != "nscf") + else if (basis_type == "pw") { scf_thr = 1.0e-9; } - else if (basis_type == "pw" and calculation == "nscf") - { - scf_thr = 1.0e-6; - // In NSCF calculation, the diagonalization threshold is set to 0.1*scf/nelec. - // In other words, the scf_thr is used to control diagonalization convergence - // threthod in NSCF. In this case, the default 1.0e-9 is too strict. - //renxi 20230908 - } } if (scf_thr_type == -1) @@ -2980,7 +2972,7 @@ void Input::Bcast() Parallel_Common::bcast_bool(out_mat_t); Parallel_Common::bcast_bool(out_mat_dh); Parallel_Common::bcast_bool(out_mat_r); // jingan add 2019-8-14 - Parallel_Common::bcast_int(out_wfc_lcao); + Parallel_Common::bcast_bool(out_wfc_lcao); Parallel_Common::bcast_bool(out_alllog); Parallel_Common::bcast_bool(out_element_info); Parallel_Common::bcast_bool(out_app_flag); @@ -3514,11 +3506,6 @@ void Input::Check(void) { ModuleBase::WARNING_QUIT("Input", "kpar > 1 has not been supported for lcao calculation."); } - - if (out_wfc_lcao != 0 && out_wfc_lcao != 1 && out_wfc_lcao != 2) - { - ModuleBase::WARNING_QUIT("Input", "out_wfc_lcao must be 0, 1, or 2"); - } } else if (basis_type == "lcao_in_pw") { diff --git a/source/module_io/input.h b/source/module_io/input.h index c6b49f874d..4097da22d8 100644 --- a/source/module_io/input.h +++ b/source/module_io/input.h @@ -257,7 +257,7 @@ class Input bool out_app_flag; // whether output r(R), H(R), S(R), T(R), and dH(R) matrices in an append manner during MD liuyu 2023-03-20 bool out_mat_t; bool out_mat_r; // jingan add 2019-8-14, output r(R) matrix. - int out_wfc_lcao; // output the wave functions in local basis. + bool out_wfc_lcao; // output the wave functions in local basis. bool out_alllog; // output all logs. bool out_element_info; // output infomation of all element diff --git a/source/module_io/read_wfc_nao.cpp b/source/module_io/read_wfc_nao.cpp index a16cce077e..f7c302adf1 100644 --- a/source/module_io/read_wfc_nao.cpp +++ b/source/module_io/read_wfc_nao.cpp @@ -66,7 +66,7 @@ int ModuleIO::read_wfc_nao_complex( std::stringstream ss; // read wave functions - ss << GlobalV::global_readin_dir << "LOWF_K_" << ik+1 <<".txt"; + ss << GlobalV::global_readin_dir << "LOWF_K_" << ik+1 <<".dat"; // std::cout << " name is = " << ss.str() << std::endl; std::ifstream ifs; @@ -217,12 +217,12 @@ int ModuleIO::read_wfc_nao( if(GlobalV::GAMMA_ONLY_LOCAL) { // read wave functions - ss << GlobalV::global_readin_dir << "LOWF_GAMMA_S" << is+1 <<".txt"; + ss << GlobalV::global_readin_dir << "LOWF_GAMMA_S" << is+1 <<".dat"; std::cout << " name is = " << ss.str() << std::endl; } else { - ss << GlobalV::global_readin_dir << "LOWF_K.txt"; + ss << GlobalV::global_readin_dir << "LOWF_K.dat"; } std::ifstream ifs; diff --git a/source/module_io/test/CMakeLists.txt b/source/module_io/test/CMakeLists.txt index 4ddb914ebf..80aac3c226 100644 --- a/source/module_io/test/CMakeLists.txt +++ b/source/module_io/test/CMakeLists.txt @@ -91,7 +91,7 @@ AddTest( AddTest( TARGET io_write_wfc_nao LIBS ${math_libs} base device - SOURCES write_wfc_nao_test.cpp ../write_wfc_nao.cpp ../binstream.cpp + SOURCES write_wfc_nao_test.cpp ../write_wfc_nao.cpp ) AddTest( diff --git a/source/module_io/test/input_test.cpp b/source/module_io/test/input_test.cpp index ee3575939e..86a3244044 100644 --- a/source/module_io/test/input_test.cpp +++ b/source/module_io/test/input_test.cpp @@ -171,7 +171,7 @@ TEST_F(InputTest, Default) EXPECT_EQ(INPUT.out_interval,1); EXPECT_EQ(INPUT.out_app_flag,1); EXPECT_EQ(INPUT.out_mat_r,0); - EXPECT_EQ(INPUT.out_wfc_lcao,0); + EXPECT_FALSE(INPUT.out_wfc_lcao); EXPECT_FALSE(INPUT.out_alllog); EXPECT_DOUBLE_EQ(INPUT.dos_emin_ev,-15); EXPECT_DOUBLE_EQ(INPUT.dos_emax_ev,15); @@ -1251,14 +1251,6 @@ TEST_F(InputTest, Check) EXPECT_THAT(output,testing::HasSubstr("kpar > 1 has not been supported for lcao calculation.")); INPUT.kpar = 1; // - INPUT.basis_type = "lcao"; - INPUT.out_wfc_lcao = 3; - testing::internal::CaptureStdout(); - EXPECT_EXIT(INPUT.Check(),::testing::ExitedWithCode(0), ""); - output = testing::internal::GetCapturedStdout(); - EXPECT_THAT(output,testing::HasSubstr("out_wfc_lcao must be 0, 1, or 2")); - INPUT.out_wfc_lcao = 0; - // INPUT.basis_type = "lcao_in_pw"; INPUT.ks_solver = "arbitrary"; testing::internal::CaptureStdout(); @@ -1517,4 +1509,4 @@ TEST_F(ReadKSpacingTest, InvalidInput) { std::string output; output = testing::internal::GetCapturedStdout(); EXPECT_TRUE(ifs.fail()); -} +} \ No newline at end of file diff --git a/source/module_io/test/write_wfc_nao_test.cpp b/source/module_io/test/write_wfc_nao_test.cpp index c8c7edf0cf..780ea05074 100644 --- a/source/module_io/test/write_wfc_nao_test.cpp +++ b/source/module_io/test/write_wfc_nao_test.cpp @@ -2,7 +2,6 @@ #include "gmock/gmock.h" #include "module_io/write_wfc_nao.h" #include "module_base/global_variable.h" -#include "../binstream.h" /************************************************ * unit test of write_wfc_nao.cpp @@ -68,71 +67,6 @@ TEST(ModuleIOTest, WriteWfcNao) std::remove(filename.c_str()); // remove the test file } -TEST(ModuleIOTest, WriteWfcNaoBinary) -{ - // Set up GlobalV - GlobalV::DRANK = 0; - GlobalV::NBANDS = 2; - GlobalV::NLOCAL = 2; - GlobalV::CURRENT_SPIN = 0; - GlobalV::out_app_flag = 1; - - // Set up test data - std::string filename = "test_wfc_nao.dat"; - double** ctot = new double*[2]; - ctot[0] = new double[2]; - ctot[1] = new double[2]; - ctot[0][0] = 0.1; - ctot[0][1] = 0.2; - ctot[1][0] = 0.3; - ctot[1][1] = 0.4; - ModuleBase::matrix ekb(2, 2); - ekb(0, 0) = 0.5; - ekb(1, 0) = 0.6; - ekb(0, 1) = 0.7; - ekb(1, 1) = 0.8; - ModuleBase::matrix wg(2, 2); - wg(0, 0) = 0.9; - wg(1, 0) = 1.0; - wg(0, 1) = 1.1; - wg(1, 1) = 1.2; - - // Call the function to be tested - ModuleIO::write_wfc_nao(filename, ctot, ekb, wg, true); - - // Check the output file - Binstream wfc(filename,"r"); - int nbands, nlocal; - wfc >> nbands; - wfc >> nlocal; - EXPECT_EQ(nbands, 2); - EXPECT_EQ(nlocal, 2); - for (int i = 0; i < nbands; i++) - { - int band_index; - double ekb, wg; - wfc >> band_index; - wfc >> ekb; - wfc >> wg; - EXPECT_EQ(band_index, i+1); - EXPECT_DOUBLE_EQ(ekb, 0.5 + i*0.2); - EXPECT_DOUBLE_EQ(wg, 0.9 + i*0.2); - for (int j = 0; j < nlocal; j++) - { - double ctot; - wfc >> ctot; - EXPECT_DOUBLE_EQ(ctot, 0.1 + i*0.2 + j*0.1); - } - } - wfc.close(); - - //clean up - delete[] ctot[0]; - delete[] ctot[1]; - delete[] ctot; - std::remove(filename.c_str()); // remove the test file -} - TEST(ModuleIOTest, WriteWfcNaoComplex) { // Set up GlobalV @@ -142,7 +76,7 @@ TEST(ModuleIOTest, WriteWfcNaoComplex) GlobalV::CURRENT_SPIN = 0; GlobalV::out_app_flag = 1; //set up test data - std::string name = "test_wfc_nao_complex.txt"; + std::string name = "test_wfc_nao_complex.dat"; int ik = 0; ModuleBase::Vector3 kvec_c {0.0, 0.0, 0.0}; ModuleBase::matrix ekb(1, 2); @@ -177,72 +111,3 @@ TEST(ModuleIOTest, WriteWfcNaoComplex) delete[] ctot; std::remove(name.c_str()); } - -TEST(ModuleIOTest, WriteWfcNaoComplexBinary) -{ - // Set up GlobalV - GlobalV::DRANK = 0; - GlobalV::NBANDS = 2; - GlobalV::NLOCAL = 3; - GlobalV::CURRENT_SPIN = 0; - GlobalV::out_app_flag = 1; - //set up test data - std::string name = "test_wfc_nao_complex.dat"; - int ik = 0; - ModuleBase::Vector3 kvec_c {0.0, 0.0, 0.0}; - ModuleBase::matrix ekb(1, 2); - ekb(0, 0) = 0.9; - ekb(0, 1) = 1.1; - ModuleBase::matrix wg(1, 2); - wg(0, 0) = 0.11; - wg(0, 1) = 0.22; - std::complex **ctot = new std::complex*[2]; - ctot[0] = new std::complex[3]; - ctot[1] = new std::complex[3]; - ctot[0][0] = {1.0, 0.0}; ctot[0][1] = {2.0, 2.0}; ctot[0][2] = {3.0, 4.0}; - ctot[1][0] = {4.0, 4.0}; ctot[1][1] = {5.0, 6.0}; ctot[1][2] = {6.0, 8.0}; - - // Call the function - ModuleIO::write_wfc_nao_complex(name, ctot, ik, kvec_c, ekb, wg, true); - // Check the output file - - Binstream wfc(name,"r"); - int ik1, nbands, nlocal; - double kx, ky, kz; - wfc >> ik1; - wfc >> kx; - wfc >> ky; - wfc >> kz; - wfc >> nbands; - wfc >> nlocal; - EXPECT_EQ(ik1, 1); - EXPECT_DOUBLE_EQ(kx, 0.0); - EXPECT_DOUBLE_EQ(ky, 0.0); - EXPECT_DOUBLE_EQ(kz, 0.0); - EXPECT_EQ(nbands, 2); - EXPECT_EQ(nlocal, 3); - for (int i = 0; i < nbands; i++) - { - int band_index; - double ekb, wg; - wfc >> band_index; - wfc >> ekb; - wfc >> wg; - EXPECT_EQ(band_index, i+1); - EXPECT_DOUBLE_EQ(ekb, 0.9 + i*0.2); - EXPECT_DOUBLE_EQ(wg, 0.11 + i*0.11); - for (int j = 0; j < nlocal; j++) - { - std::complex ctot; - wfc >> ctot; - EXPECT_DOUBLE_EQ(ctot.real(), 1.0 + i*3.0 + j*1.0); - EXPECT_DOUBLE_EQ(ctot.imag(), 0.0 + i*4.0 + j*2.0); - } - } - wfc.close(); - // Clean up - delete[] ctot[0]; - delete[] ctot[1]; - delete[] ctot; - std::remove(name.c_str()); -} diff --git a/source/module_io/test_serial/support/LOWF_GAMMA_S1.txt b/source/module_io/test_serial/support/LOWF_GAMMA_S1.txt deleted file mode 100644 index 013c28170a..0000000000 --- a/source/module_io/test_serial/support/LOWF_GAMMA_S1.txt +++ /dev/null @@ -1,14 +0,0 @@ -3 (number of bands) -3 (number of orbitals) -1 (band) --7.5199188050468579458396334e-01 (Ry) -2.5000000000000000000000000e-01 (Occupations) -5.3759239842e-01 3.7570058235e-02 1.5292654624e-02 -2 (band) -3.1482195194888534794941393e-01 (Ry) -0.0000000000000000000000000e+00 (Occupations) -1.8587183851e+00 5.9595655928e-01 5.3528900615e-02 -3 (band) -7.4141254894954844445464914e-01 (Ry) -0.0000000000000000000000000e+00 (Occupations) -3.5389238463e-02 5.6401881891e-01 2.3262992046e-02 diff --git a/source/module_io/to_wannier90.cpp b/source/module_io/to_wannier90.cpp index 2dfa278717..82c7106f49 100644 --- a/source/module_io/to_wannier90.cpp +++ b/source/module_io/to_wannier90.cpp @@ -1626,9 +1626,6 @@ std::complex toWannier90::unkdotkb(const ModulePW::PW_Basis_K* wfcpw, const int& iband_R, const ModuleBase::Vector3 G, const psi::Psi>& psi_pw) -/* -Calculate and print required by Wannier90. -*/ { // (1) set value std::complex result(0.0, 0.0); diff --git a/source/module_io/write_input.cpp b/source/module_io/write_input.cpp index a3f60d2c40..d395a4563a 100644 --- a/source/module_io/write_input.cpp +++ b/source/module_io/write_input.cpp @@ -223,7 +223,7 @@ ModuleBase::GlobalFunc::OUTP(ofs, "out_bandgap", out_bandgap, "if true, print ou ModuleBase::GlobalFunc::OUTP(ofs, "out_mat_t", out_mat_t, "output T(R) matrix"); ModuleBase::GlobalFunc::OUTP(ofs, "out_element_info", out_element_info, "output (projected) wavefunction of each element"); ModuleBase::GlobalFunc::OUTP(ofs, "out_mat_r", out_mat_r, "output r(R) matrix"); - ModuleBase::GlobalFunc::OUTP(ofs, "out_wfc_lcao", out_wfc_lcao, "ouput LCAO wave functions, 0, no output 1: text, 2: binary"); + ModuleBase::GlobalFunc::OUTP(ofs, "out_wfc_lcao", out_wfc_lcao, "ouput LCAO wave functions"); ModuleBase::GlobalFunc::OUTP(ofs, "bx", bx, "division of an element grid in FFT grid along x"); ModuleBase::GlobalFunc::OUTP(ofs, "by", by, "division of an element grid in FFT grid along y"); ModuleBase::GlobalFunc::OUTP(ofs, "bz", bz, "division of an element grid in FFT grid along z"); diff --git a/source/module_io/write_wfc_nao.cpp b/source/module_io/write_wfc_nao.cpp index 84ecdf4088..5e55f5ff70 100644 --- a/source/module_io/write_wfc_nao.cpp +++ b/source/module_io/write_wfc_nao.cpp @@ -2,156 +2,97 @@ #include "module_base/timer.h" #include "../module_base/global_function.h" #include "../module_base/global_variable.h" -#include "binstream.h" -void ModuleIO::write_wfc_nao(const std::string &name, double **ctot, const ModuleBase::matrix& ekb, const ModuleBase::matrix& wg, bool writeBinary) +void ModuleIO::write_wfc_nao(const std::string &name, double **ctot, const ModuleBase::matrix& ekb, const ModuleBase::matrix& wg) { - ModuleBase::TITLE("ModuleIO", "write_wfc_nao"); - ModuleBase::timer::tick("ModuleIO", "write_wfc_nao"); + ModuleBase::TITLE("ModuleIO","write_wfc_nao"); + ModuleBase::timer::tick("ModuleIO","write_wfc_nao"); - if (GlobalV::DRANK == 0) + std::ofstream ofs; + if (GlobalV::DRANK==0) { - if (writeBinary) + if (GlobalV::out_app_flag) { - Binstream ofs(name, "a"); - if (!ofs) - { - ModuleBase::WARNING("ModuleIO::write_wfc_nao", "Can't write local orbital wave functions."); - } - - ofs << GlobalV::NBANDS; - ofs << GlobalV::NLOCAL; - - for (int i = 0; i < GlobalV::NBANDS; i++) - { - ofs << i+1; - ofs << ekb(GlobalV::CURRENT_SPIN, i); - ofs << wg(GlobalV::CURRENT_SPIN, i); - - for (int j = 0; j < GlobalV::NLOCAL; j++) - { - ofs << ctot[i][j]; - } - } - ofs.close(); + ofs.open(name.c_str(), std::ofstream::app); } else { - std::ofstream ofs; - if (GlobalV::out_app_flag) - { - ofs.open(name.c_str(), std::ofstream::app); - } - else - { - ofs.open(name.c_str()); - } - if (!ofs) - { - ModuleBase::WARNING("ModuleIO::write_wfc_nao", "Can't write local orbital wave functions."); - } - ofs << GlobalV::NBANDS << " (number of bands)" << std::endl; - ofs << GlobalV::NLOCAL << " (number of orbitals)"; - ofs << std::setprecision(8); - ofs << std::scientific; + ofs.open(name.c_str()); + } + if (!ofs) + { + ModuleBase::WARNING("ModuleIO::write_wfc_nao","Can't write local orbital wave functions."); + } + ofs << GlobalV::NBANDS << " (number of bands)" << std::endl; + ofs << GlobalV::NLOCAL << " (number of orbitals)"; + ofs << std::setprecision(8); + ofs << std::scientific; - for (int i=0; i **ctot, const int &ik, const ModuleBase::Vector3 &kvec_c, const ModuleBase::matrix& ekb, const ModuleBase::matrix& wg, bool writeBinary) +void ModuleIO::write_wfc_nao_complex(const std::string &name, std::complex **ctot, const int &ik, const ModuleBase::Vector3 &kvec_c, const ModuleBase::matrix& ekb, const ModuleBase::matrix& wg) { ModuleBase::TITLE("ModuleIO","write_wfc_nao_complex"); ModuleBase::timer::tick("ModuleIO","write_wfc_nao_complex"); - + std::ofstream ofs; if (GlobalV::DRANK==0) { - if (writeBinary) + if (GlobalV::out_app_flag) { - Binstream ofs(name, "a"); - if (!ofs) - { - ModuleBase::WARNING("ModuleIO::write_wfc_nao", "Can't write local orbital wave functions."); - } - ofs << ik+1; - ofs << kvec_c.x; - ofs << kvec_c.y; - ofs << kvec_c.z; - ofs << GlobalV::NBANDS; - ofs << GlobalV::NLOCAL; - - for (int i = 0; i < GlobalV::NBANDS; i++) - { - ofs << i+1; - ofs << ekb(ik, i); - ofs << wg(ik, i); - - for (int j = 0; j < GlobalV::NLOCAL; j++) - { - ofs << ctot[i][j].real() << ctot[i][j].imag(); - } - } - ofs.close(); + ofs.open(name.c_str(), std::ofstream::app); } else { - std::ofstream ofs; - if (GlobalV::out_app_flag) - { - ofs.open(name.c_str(), std::ofstream::app); - } - else - { - ofs.open(name.c_str()); - } - if (!ofs) - { - ModuleBase::WARNING("ModuleIO::write_wfc_nao","Can't write local orbital wave functions."); - } - ofs << std::setprecision(25); - ofs << ik+1 << " (index of k points)" << std::endl; - ofs << kvec_c.x << " " << kvec_c.y << " " << kvec_c.z << std::endl; - ofs << GlobalV::NBANDS << " (number of bands)" << std::endl; - ofs << GlobalV::NLOCAL << " (number of orbitals)"; - ofs << std::scientific; + ofs.open(name.c_str()); + } + if (!ofs) + { + ModuleBase::WARNING("ModuleIO::write_wfc_nao","Can't write local orbital wave functions."); + } + ofs << std::setprecision(25); + ofs << ik+1 << " (index of k points)" << std::endl; + ofs << kvec_c.x << " " << kvec_c.y << " " << kvec_c.z << std::endl; + ofs << GlobalV::NBANDS << " (number of bands)" << std::endl; + ofs << GlobalV::NLOCAL << " (number of orbitals)"; + ofs << std::scientific; - for (int i=0; i** ctot, const int &ik, const ModuleBase::Vector3 &kvec_c, const ModuleBase::matrix& ekb, const ModuleBase::matrix& wg, bool writeBinary = false); + void write_wfc_nao(const std::string &name, double** ctot, const ModuleBase::matrix& ekb, const ModuleBase::matrix& wg); + void write_wfc_nao_complex(const std::string &name, std::complex** ctot, const int &ik, const ModuleBase::Vector3 &kvec_c, const ModuleBase::matrix& ekb, const ModuleBase::matrix& wg); } #endif diff --git a/source/module_relax/relax_driver.cpp b/source/module_relax/relax_driver.cpp index 78a97b567c..4be73683ae 100644 --- a/source/module_relax/relax_driver.cpp +++ b/source/module_relax/relax_driver.cpp @@ -4,8 +4,7 @@ #include "module_io/print_info.h" #include "module_io/write_wfc_r.h" -template -void Relax_Driver::relax_driver(ModuleESolver::ESolver *p_esolver) +void Relax_Driver::relax_driver(ModuleESolver::ESolver *p_esolver) { ModuleBase::TITLE("Ions", "opt_ions"); ModuleBase::timer::tick("Ions", "opt_ions"); @@ -96,23 +95,6 @@ void Relax_Driver::relax_driver(ModuleESolver::ESolver *p_esolve GlobalC::ucell.print_cell_cif("STRU_NOW.cif"); } - - ModuleESolver::ESolver_KS* p_esolver_ks = dynamic_cast*>(p_esolver); - if (p_esolver_ks && stop && p_esolver_ks->maxniter == p_esolver_ks->niter && !(p_esolver_ks->conv_elec)) - { - std::cout << "%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%" << std::endl; - std::cout << "%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%" << std::endl; - std::cout << " Relaxation is converged, but the SCF is unconverged! The results are unreliable. " << std::endl; - std::cout << " It is suggested to increase the maximum SCF step and/or perform the relaxation again." << std::endl; - std::cout << "%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%" << std::endl; - std::cout << "%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%" << std::endl; - GlobalV::ofs_running << "\n%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%" << std::endl; - GlobalV::ofs_running << "\n%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%" << std::endl; - GlobalV::ofs_running << "\n Relaxation is converged, but the SCF is unconverged! The results are unreliable.. " << std::endl; - GlobalV::ofs_running << "\n It is suggested to increase the maximum SCF step and/or perform the relaxation again. " << std::endl; - GlobalV::ofs_running << "\n%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%" << std::endl; - GlobalV::ofs_running << "\n%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%" << std::endl; - } } } time_t fend = time(NULL); @@ -127,7 +109,4 @@ void Relax_Driver::relax_driver(ModuleESolver::ESolver *p_esolve ModuleBase::timer::tick("Ions", "opt_ions"); return; -} - -template class Relax_Driver; -template class Relax_Driver; \ No newline at end of file +} \ No newline at end of file diff --git a/source/module_relax/relax_driver.h b/source/module_relax/relax_driver.h index e2d3ee31c9..dd9d8d5448 100644 --- a/source/module_relax/relax_driver.h +++ b/source/module_relax/relax_driver.h @@ -2,11 +2,9 @@ #define RELAX_DRIVER_H #include "module_esolver/esolver.h" -#include "module_esolver/esolver_ks.h" #include "relax_new/relax.h" #include "relax_old/relax_old.h" -template class Relax_Driver { From bd58ddd1e78d932136ad13e29590cc19d2c7012d Mon Sep 17 00:00:00 2001 From: sunliang98 <1700011430@pku.edu.cn> Date: Sat, 16 Sep 2023 16:26:08 +0800 Subject: [PATCH 05/33] Merge https://github.com/Qianruipku/abacus-develop/tree/hotfix2 --- .github/ISSUE_TEMPLATE/bug-report.yml | 2 +- .github/ISSUE_TEMPLATE/feature-request.yml | 4 +- .github/ISSUE_TEMPLATE/performance.yml | 4 +- .github/ISSUE_TEMPLATE/questions.yml | 2 +- Dockerfile | 4 +- Dockerfile.cuda | 4 +- Dockerfile.gnu | 4 +- Dockerfile.intel | 4 +- .../186_PW_SKG_10D10S/refOnsager.txt | 2000 +++---- .../refElecStaticPot.cube | 1952 +++---- .../refdata-DMR-sparse_SPIN0.csr | 186 +- .../201_NO_15_f_pseudopots/result.ref | 4 +- .../integrate/204_NO_KP_AFM/mulliken.txt.ref | 164 +- tests/integrate/204_NO_KP_AFM/result.ref | 4 +- .../204_NO_NC_magnetic/mulliken.txt.ref | 160 +- tests/integrate/204_NO_NC_magnetic/result.ref | 2 +- tests/integrate/207_NO_KP_OB/refBANDS_1.dat | 12 +- tests/integrate/207_NO_KP_OB/result.ref | 2 +- tests/integrate/207_NO_KP_OH/data-1-H.ref | 260 +- tests/integrate/207_NO_KP_OH/data-1-S.ref | 260 +- tests/integrate/207_NO_KP_OH/result.ref | 4 +- .../data-SR-sparse_SPIN0.csr.ref | 200 +- tests/integrate/207_NO_KP_OH2/result.ref | 2 +- .../207_NO_KP_OHS_SPIN4/data-1-H.ref | 312 +- .../207_NO_KP_OHS_SPIN4/data-1-S.ref | 312 +- .../data-HR-sparse_SPIN0.csr.ref | 8 +- .../data-SR-sparse_SPIN0.csr.ref | 8 +- .../integrate/207_NO_KP_OHS_SPIN4/result.ref | 6 +- tests/integrate/207_NO_KP_OS/refSR.csr | 168 +- tests/integrate/207_NO_KP_OS/result.ref | 2 +- .../data-TR-sparse_SPIN0.csr.ref | 2 +- .../data-dHRx-sparse_SPIN0.csr.ref | 2 +- .../data-dHRy-sparse_SPIN0.csr.ref | 2 +- .../data-dHRz-sparse_SPIN0.csr.ref | 2 +- tests/integrate/207_NO_KP_OTdH/result.ref | 8 +- tests/integrate/207_NO_OK/SPIN1_CHG.cube.ref | 1352 ++--- tests/integrate/207_NO_OK/SPIN1_TAU.cube.ref | 1352 ++--- tests/integrate/207_NO_OK/result.ref | 4 +- .../212_NO_wfc_ienvelope/LOWF_K_1.txt | 24 - .../212_NO_wfc_ienvelope/LOWF_K_2.txt | 24 - .../212_NO_wfc_out/LOWF_K_2_mod.dat.ref | 24 + .../212_NO_wfc_out/LOWF_K_2_mod.txt.ref | 168 - tests/integrate/212_NO_wfc_out/result.ref | 2 +- .../213_NO_mulliken/mulliken.txt.ref | 24 +- tests/integrate/213_NO_mulliken/result.ref | 2 +- .../217_NO_out_pot/refSPIN1_POT.cube | 4618 ++++++++--------- tests/integrate/217_NO_out_pot/result.ref | 2 +- .../10_LOWF_K_1_mod.dat.ref | 76 + .../10_LOWF_K_1_mod.txt.ref | 76 - .../integrate/220_NO_KP_MD_wfc_out/result.ref | 2 +- tests/integrate/307_NO_GO_OH/data-0-H.ref | 104 +- tests/integrate/307_NO_GO_OH/data-0-S.ref | 182 +- tests/integrate/307_NO_GO_OH/result.ref | 4 +- .../312_NO_GO_wfc_file/LOWF_GAMMA_S1.txt | 22 - .../312_NO_GO_wfc_ienvelope/LOWF_GAMMA_S1.txt | 22 - .../312_NO_GO_wfc_istate/LOWF_GAMMA_S1.txt | 22 - .../312_NO_GO_wfc_out/LOWF_GAMMA_S1.dat.ref | 22 + .../312_NO_GO_wfc_out/LOWF_GAMMA_S1.txt.ref | 132 - tests/integrate/312_NO_GO_wfc_out/result.ref | 2 +- .../313_NO_GO_mulliken/mulliken.txt.ref | 20 +- tests/integrate/313_NO_GO_mulliken/result.ref | 2 +- .../restart/LOWF_K_1.txt | 174 - tests/integrate/tools/catch_properties.sh | 14 +- 63 files changed, 6467 insertions(+), 8077 deletions(-) delete mode 100644 tests/integrate/212_NO_wfc_ienvelope/LOWF_K_1.txt delete mode 100644 tests/integrate/212_NO_wfc_ienvelope/LOWF_K_2.txt create mode 100644 tests/integrate/212_NO_wfc_out/LOWF_K_2_mod.dat.ref delete mode 100644 tests/integrate/212_NO_wfc_out/LOWF_K_2_mod.txt.ref create mode 100644 tests/integrate/220_NO_KP_MD_wfc_out/10_LOWF_K_1_mod.dat.ref delete mode 100644 tests/integrate/220_NO_KP_MD_wfc_out/10_LOWF_K_1_mod.txt.ref delete mode 100644 tests/integrate/312_NO_GO_wfc_file/LOWF_GAMMA_S1.txt delete mode 100644 tests/integrate/312_NO_GO_wfc_ienvelope/LOWF_GAMMA_S1.txt delete mode 100644 tests/integrate/312_NO_GO_wfc_istate/LOWF_GAMMA_S1.txt create mode 100644 tests/integrate/312_NO_GO_wfc_out/LOWF_GAMMA_S1.dat.ref delete mode 100644 tests/integrate/312_NO_GO_wfc_out/LOWF_GAMMA_S1.txt.ref delete mode 100644 tests/integrate/601_NO_TDDFT_H2_restart/restart/LOWF_K_1.txt diff --git a/.github/ISSUE_TEMPLATE/bug-report.yml b/.github/ISSUE_TEMPLATE/bug-report.yml index d160f40d8d..6c16c5068a 100755 --- a/.github/ISSUE_TEMPLATE/bug-report.yml +++ b/.github/ISSUE_TEMPLATE/bug-report.yml @@ -1,7 +1,7 @@ name: Bug Report description: For users or developers to report any programming issues, such as crashes, errors, or unexpected behavior of ABACUS labels: [Bug Report] -assignees: [insert assignee here] +assignees: dyzheng body: - type: textarea attributes: diff --git a/.github/ISSUE_TEMPLATE/feature-request.yml b/.github/ISSUE_TEMPLATE/feature-request.yml index c598abf8de..0929a4202e 100755 --- a/.github/ISSUE_TEMPLATE/feature-request.yml +++ b/.github/ISSUE_TEMPLATE/feature-request.yml @@ -1,7 +1,7 @@ name: Feature Request description: For users or developers who want to propose new features to be added or suggest improvements or enhancements to existing features. labels: [Feature Request] -assignees: [insert assignee here] +assignees: mohanchen body: - type: textarea @@ -41,7 +41,7 @@ body: - label: Research on the existing solutions and relevant research articles/resources. - label: Discuss with the team to evaluate the feasibility of implementing the feature. - label: Create a design document outlining the proposed solution and implementation details. - - label: Get feedback from the team on the design document. + - label: Get feedback from the team and stakeholders on the design document. - label: Develop the feature following the agreed design. - label: Write unit tests and integration tests for the feature. - label: Update the documentation to include the new feature. diff --git a/.github/ISSUE_TEMPLATE/performance.yml b/.github/ISSUE_TEMPLATE/performance.yml index d12ee28192..bae6624801 100755 --- a/.github/ISSUE_TEMPLATE/performance.yml +++ b/.github/ISSUE_TEMPLATE/performance.yml @@ -1,7 +1,7 @@ name: Performance description: For users or developers to report software performance issues from a user perspective, such as slow response times, high resource usage, or scalability issues. labels: [Performance] -assignees: [insert assignee here] +assignees: dyzheng body: - type: textarea @@ -29,4 +29,4 @@ body: - type: markdown attributes: value: > - Thank you for reporting this performance issue. We will investigate and do our best to resolve it. 🚀 + Thank you for reporting this performance issue. We will investigate and do our best to resolve it. 🚀 \ No newline at end of file diff --git a/.github/ISSUE_TEMPLATE/questions.yml b/.github/ISSUE_TEMPLATE/questions.yml index e90536cc62..0402543be7 100755 --- a/.github/ISSUE_TEMPLATE/questions.yml +++ b/.github/ISSUE_TEMPLATE/questions.yml @@ -1,7 +1,7 @@ name: Questions description: For users or developers who need help with software installation, usability, or other issues. labels: [Questions] -assignees: [insert assignee here] +assignees: dyzheng body: - type: textarea diff --git a/Dockerfile b/Dockerfile index 68c47048ac..a3ef4f9db2 100644 --- a/Dockerfile +++ b/Dockerfile @@ -25,9 +25,7 @@ RUN git clone https://github.com/deepmodeling/abacus-develop.git --depth 1 && \ cmake -B build && \ cmake --build build -j`nproc` && \ cmake --install build && \ - rm -rf build && \ - cd .. - #&& rm -rf abacus-develop + cd .. && rm -rf abacus-develop # If you have trouble cloning repo, replace "github.com" with "gitee.com". CMD mpirun --use-hwthread-cpus abacus diff --git a/Dockerfile.cuda b/Dockerfile.cuda index 719f7c4278..fc887a58e9 100644 --- a/Dockerfile.cuda +++ b/Dockerfile.cuda @@ -20,6 +20,4 @@ RUN git clone https://github.com/deepmodeling/abacus-develop.git --depth 1 && \ cmake -B build -DUSE_CUDA=ON && \ cmake --build build -j`nproc` && \ cmake --install build && \ - rm -rf build && \ - cd .. - #&& rm -rf abacus-develop + cd .. && rm -rf abacus-develop diff --git a/Dockerfile.gnu b/Dockerfile.gnu index 024d77d6cf..23140555bc 100644 --- a/Dockerfile.gnu +++ b/Dockerfile.gnu @@ -24,6 +24,4 @@ RUN git clone https://github.com/deepmodeling/abacus-develop.git --depth 1 && \ cmake -B build -DENABLE_DEEPKS=ON -DENABLE_LIBXC=ON -DENABLE_LIBRI=ON && \ cmake --build build -j`nproc` && \ cmake --install build && \ - rm -rf build && \ - cd .. - #&& rm -rf abacus-develop + cd .. && rm -rf abacus-develop diff --git a/Dockerfile.intel b/Dockerfile.intel index ec5d7a53d6..ed1002dd4b 100644 --- a/Dockerfile.intel +++ b/Dockerfile.intel @@ -60,6 +60,4 @@ RUN git clone https://github.com/deepmodeling/abacus-develop.git --depth 1 && \ cmake -B build -DENABLE_DEEPKS=ON -DENABLE_LIBXC=ON -DENABLE_LIBRI=ON && \ cmake --build build -j`nproc` && \ cmake --install build && \ - rm -rf build && \ - cd .. - #&& rm -rf abacus-develop + cd .. && rm -rf abacus-develop diff --git a/tests/integrate/186_PW_SKG_10D10S/refOnsager.txt b/tests/integrate/186_PW_SKG_10D10S/refOnsager.txt index 9e2389ce5d..68a86178ac 100644 --- a/tests/integrate/186_PW_SKG_10D10S/refOnsager.txt +++ b/tests/integrate/186_PW_SKG_10D10S/refOnsager.txt @@ -1,1001 +1,1001 @@ ## w(eV) sigma(Sm^-1) kappa(W(mK)^-1) L12/e(Am^-1) L22/e^2(Wm^-1) - 0.01 515796 765.11 -1.00552e+07 2.68503e+08 - 0.03 515792 765.104 -1.00552e+07 2.68503e+08 - 0.05 515785 765.092 -1.00552e+07 2.68503e+08 - 0.07 515775 765.073 -1.00551e+07 2.68503e+08 - 0.09 515761 765.049 -1.0055e+07 2.68503e+08 - 0.11 515744 765.019 -1.00549e+07 2.68503e+08 - 0.13 515723 764.983 -1.00548e+07 2.68503e+08 - 0.15 515699 764.94 -1.00547e+07 2.68503e+08 - 0.17 515671 764.892 -1.00545e+07 2.68503e+08 - 0.19 515639 764.838 -1.00544e+07 2.68503e+08 - 0.21 515605 764.777 -1.00542e+07 2.68503e+08 - 0.23 515566 764.711 -1.00539e+07 2.68503e+08 - 0.25 515525 764.638 -1.00537e+07 2.68503e+08 - 0.27 515479 764.559 -1.00535e+07 2.68502e+08 - 0.29 515431 764.475 -1.00532e+07 2.68502e+08 - 0.31 515379 764.384 -1.00529e+07 2.68502e+08 - 0.33 515323 764.287 -1.00526e+07 2.68502e+08 - 0.35 515264 764.184 -1.00522e+07 2.68502e+08 - 0.37 515201 764.076 -1.00519e+07 2.68501e+08 - 0.39 515135 763.961 -1.00515e+07 2.68501e+08 - 0.41 515065 763.839 -1.00511e+07 2.68501e+08 - 0.43 514992 763.712 -1.00507e+07 2.685e+08 - 0.45 514916 763.579 -1.00503e+07 2.685e+08 - 0.47 514836 763.44 -1.00498e+07 2.685e+08 - 0.49 514752 763.295 -1.00494e+07 2.68499e+08 - 0.51 514665 763.143 -1.00489e+07 2.68499e+08 - 0.53 514575 762.986 -1.00483e+07 2.68498e+08 - 0.55 514481 762.822 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55.1285 -968127 2.87726e+07 + 19.03 39761.3 54.9968 -967196 2.8737e+07 + 19.05 39723.7 54.8645 -966268 2.87016e+07 + 19.07 39686 54.7317 -965343 2.86664e+07 + 19.09 39648.2 54.5982 -964421 2.86312e+07 + 19.11 39610.3 54.4643 -963502 2.85962e+07 + 19.13 39572.3 54.3297 -962585 2.85614e+07 + 19.15 39534.3 54.1947 -961672 2.85267e+07 + 19.17 39496.1 54.0591 -960761 2.84921e+07 + 19.19 39457.9 53.9229 -959853 2.84577e+07 + 19.21 39419.6 53.7863 -958949 2.84234e+07 + 19.23 39381.2 53.6491 -958047 2.83892e+07 + 19.25 39342.7 53.5114 -957148 2.83552e+07 + 19.27 39304.1 53.3732 -956251 2.83213e+07 + 19.29 39265.5 53.2345 -955358 2.82876e+07 + 19.31 39226.7 53.0953 -954468 2.8254e+07 + 19.33 39187.9 52.9556 -953581 2.82206e+07 + 19.35 39149 52.8155 -952696 2.81873e+07 + 19.37 39110.1 52.6749 -951815 2.81542e+07 + 19.39 39071 52.5338 -950936 2.81212e+07 + 19.41 39031.9 52.3923 -950061 2.80883e+07 + 19.43 38992.8 52.2503 -949188 2.80556e+07 + 19.45 38953.5 52.1079 -948319 2.8023e+07 + 19.47 38914.2 51.9651 -947452 2.79906e+07 + 19.49 38874.8 51.8218 -946589 2.79584e+07 + 19.51 38835.3 51.6782 -945728 2.79262e+07 + 19.53 38795.8 51.5341 -944871 2.78943e+07 + 19.55 38756.2 51.3896 -944016 2.78625e+07 + 19.57 38716.5 51.2448 -943165 2.78308e+07 + 19.59 38676.8 51.0995 -942317 2.77993e+07 + 19.61 38637 50.9539 -941472 2.77679e+07 + 19.63 38597.1 50.8079 -940629 2.77367e+07 + 19.65 38557.2 50.6616 -939791 2.77057e+07 + 19.67 38517.2 50.5149 -938955 2.76748e+07 + 19.69 38477.2 50.3678 -938122 2.76441e+07 + 19.71 38437.1 50.2205 -937292 2.76135e+07 + 19.73 38397 50.0728 -936466 2.7583e+07 + 19.75 38356.8 49.9247 -935643 2.75528e+07 + 19.77 38316.5 49.7764 -934823 2.75227e+07 + 19.79 38276.2 49.6278 -934006 2.74927e+07 + 19.81 38235.9 49.4788 -933193 2.74629e+07 + 19.83 38195.5 49.3296 -932382 2.74333e+07 + 19.85 38155 49.1801 -931575 2.74039e+07 + 19.87 38114.6 49.0303 -930772 2.73746e+07 + 19.89 38074 48.8803 -929971 2.73454e+07 + 19.91 38033.5 48.73 -929174 2.73164e+07 + 19.93 37992.8 48.5795 -928380 2.72876e+07 + 19.95 37952.2 48.4287 -927590 2.7259e+07 + 19.97 37911.5 48.2777 -926802 2.72305e+07 + 19.99 37870.8 48.1264 -926018 2.72022e+07 diff --git a/tests/integrate/201_NO_15_f_pseudopots/refElecStaticPot.cube b/tests/integrate/201_NO_15_f_pseudopots/refElecStaticPot.cube index f2db1dc265..17aa712ea0 100644 --- a/tests/integrate/201_NO_15_f_pseudopots/refElecStaticPot.cube +++ b/tests/integrate/201_NO_15_f_pseudopots/refElecStaticPot.cube @@ -1,979 +1,979 @@ Cubefile created from ABACUS SCF calculation. The inner loop is z index, followed by y index, x index in turn. 1 (nspin) 1 0.0 0.0 0.0 -18 0.247778 0.247778 0.000000 -18 0.247778 0.000000 0.247778 -18 0.000000 0.247778 0.247778 - 58 12 0.000000 0.000000 0.000000 - -2.795824892e+00 -3.108446731e+00 -3.175202789e+00 -3.098321823e+00 -2.281614593e+00 -6.431148392e-01 - 3.435553354e-01 8.230275568e-01 1.040706972e+00 1.112776633e+00 1.040706972e+00 8.230275568e-01 - 3.435553354e-01 -6.431148392e-01 -2.281614593e+00 -3.098321823e+00 -3.175202789e+00 -3.108446731e+00 - -3.108446731e+00 -3.192251065e+00 -3.100323047e+00 -2.743570834e+00 -1.296004538e+00 2.003330264e-02 - 6.496347170e-01 9.728981796e-01 1.101691251e+00 1.101691251e+00 9.728981796e-01 6.496347170e-01 - 2.003330264e-02 -1.296004538e+00 -2.743570834e+00 -3.100323047e+00 -3.192251065e+00 -3.108446731e+00 - -3.175202789e+00 -3.100323047e+00 -2.829995068e+00 -1.663510927e+00 -2.490635806e-01 5.005850990e-01 - 9.056902153e-01 1.086819360e+00 1.152032349e+00 1.086819360e+00 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b/tests/integrate/201_NO_15_f_pseudopots/refdata-DMR-sparse_SPIN0.csr @@ -2,374 +2,374 @@ STEP: 0 Matrix Dimension of DM(R): 34 Matrix number of DM(R): 93 -3 1 1 496 - -4.46638695e-01 2.90809165e-01 -6.66250343e-02 3.21014359e-02 -2.50560778e-01 -2.31196822e-01 -2.31196822e-01 2.31196822e-01 4.55276008e-02 9.10237253e-02 9.10237253e-02 -9.10237253e-02 2.90809165e-01 -7.80930402e-02 3.50756321e-02 -1.81522976e-02 1.29636329e-01 1.70679067e-01 1.70679067e-01 -1.70679067e-01 -4.67848633e-02 -8.79489984e-02 -8.79489984e-02 8.79489984e-02 -6.66250343e-02 3.50756321e-02 -8.99237564e-03 4.91344924e-03 -3.43499317e-02 -3.47925412e-02 -3.47925412e-02 3.47925412e-02 8.10509595e-03 1.51532065e-02 1.51532065e-02 -1.51532065e-02 3.21014359e-02 -1.81522976e-02 4.91344924e-03 -2.39016594e-03 1.90193351e-02 2.20542875e-02 2.20542875e-02 -2.20542875e-02 -5.46766030e-03 -1.08096791e-02 -1.08096791e-02 1.08096791e-02 -9.62051949e-02 -9.95949357e-02 -9.95949357e-02 3.79883189e-03 2.48863580e-03 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-4.32068715e-02 -9.43064639e-03 4.33221732e-02 3.09500252e-02 -6.21036435e-02 -5.91427961e-03 4.54861400e-02 -3.02397495e-03 -1.92129781e-02 2.48522543e-02 8.18146494e-02 -4.63182002e-02 -1.12308113e-02 4.35531819e-02 5.50524690e-03 -9.28198583e-03 4.09210558e-03 4.09210558e-03 -1.66442577e-03 8.46465726e-04 8.46465726e-04 -3.68824777e-03 1.44670925e-02 1.44670925e-02 5.62058971e-04 9.32752976e-03 -9.32752976e-03 4.91866902e-03 -6.74435046e-03 -6.74435046e-03 1.06731143e-03 -1.40908343e-03 1.40908343e-03 4.09210558e-03 -4.32068715e-02 -4.09210558e-03 8.46465726e-04 -3.29211452e-03 -8.46465726e-04 -1.48518891e-03 1.57283791e-03 1.26481150e-02 1.71491629e-02 -5.62058971e-04 -2.38374863e-03 -1.16758196e-02 3.01607606e-03 -4.82984042e-03 -3.05042678e-03 -6.19476105e-03 -1.06731143e-03 5.41250847e-03 6.17791840e-03 4.09210558e-03 -4.09210558e-03 -4.32068715e-02 8.46465726e-04 -8.46465726e-04 -3.29211452e-03 -1.48518891e-03 1.26481150e-02 1.57283791e-03 -1.71491629e-02 -5.62058971e-04 1.16758196e-02 2.38374863e-03 3.01607606e-03 -3.05042678e-03 -4.82984042e-03 6.19476105e-03 -1.06731143e-03 -6.17791840e-03 -5.41250847e-03 -3.51470444e-02 1.47011704e-01 -2.36538931e-02 -1.13472747e-02 2.62977095e-01 -7.16894385e-03 -3.35519545e-02 6.11379455e-02 -1.00843140e-02 -4.38934418e-04 -3.15494348e-02 -3.15494348e-02 3.15494348e-02 6.04617002e-03 6.04617002e-03 -6.04617002e-03 -3.35519545e-02 6.11379455e-02 -1.00843140e-02 -4.38934418e-04 -3.15494348e-02 -3.15494348e-02 3.15494348e-02 6.04617002e-03 6.04617002e-03 -6.04617002e-03 3.35519545e-02 -6.11379455e-02 1.00843140e-02 4.38934418e-04 3.15494348e-02 3.15494348e-02 4.48962536e-01 -6.04617002e-03 -6.04617002e-03 1.55358672e-02 -1.92105845e-03 -8.24721600e-03 8.47112014e-04 5.87339051e-04 -7.16894385e-03 2.35685417e-04 5.37123499e-03 -1.34566433e-02 2.03725970e-03 2.88421247e-04 6.04617002e-03 6.04617002e-03 -6.04617002e-03 -1.16301632e-03 -1.16301632e-03 1.16301632e-03 5.37123499e-03 -1.34566433e-02 2.03725970e-03 2.88421247e-04 6.04617002e-03 6.04617002e-03 -6.04617002e-03 -1.16301632e-03 -1.16301632e-03 1.16301632e-03 -5.37123499e-03 1.34566433e-02 -2.03725970e-03 -2.88421247e-04 -6.04617002e-03 -6.04617002e-03 1.55358672e-02 1.16301632e-03 1.16301632e-03 -9.75602979e-04 -2.96112928e-02 -9.43064639e-03 -9.43064639e-03 -3.68824777e-03 -1.48518891e-03 -1.48518891e-03 -7.18506186e-03 4.12564688e-02 4.12564688e-02 1.84561954e-05 2.70872085e-02 -2.70872085e-02 2.68542356e-02 -2.90606740e-02 -2.90606740e-02 3.50470489e-05 -6.33804972e-03 6.33804972e-03 5.48723090e-02 3.09500252e-02 4.33221732e-02 1.44670925e-02 1.57283791e-03 1.26481150e-02 4.12564688e-02 -2.69884899e-01 -1.80085884e-01 1.39226130e-01 1.13020653e-05 -2.03221070e-01 9.32725656e-02 -1.45652212e-01 1.65242115e-01 1.69219873e-01 -8.04641460e-02 2.14618467e-05 1.06619579e-01 3.33530627e-02 5.48723090e-02 4.33221732e-02 3.09500252e-02 1.44670925e-02 1.26481150e-02 1.57283791e-03 4.12564688e-02 -1.80085884e-01 -2.69884899e-01 -1.39226130e-01 1.13020653e-05 -9.32725656e-02 2.03221070e-01 -1.45652212e-01 1.69219873e-01 1.65242115e-01 8.04641460e-02 2.14618467e-05 -3.33530627e-02 -1.06619579e-01 6.21036435e-02 -6.21036435e-02 1.71491629e-02 -1.71491629e-02 1.39226130e-01 -1.39226130e-01 2.60387993e-01 1.70082227e-01 1.70082227e-01 9.84727129e-03 -9.84727129e-03 -8.32580830e-01 -2.12888904e-01 -2.12888904e-01 5.91427961e-03 -5.91427961e-03 -5.91427961e-03 5.62058971e-04 -5.62058971e-04 -5.62058971e-04 1.84561954e-05 1.13020653e-05 1.13020653e-05 -1.60930554e-04 -1.45909036e-05 1.45909036e-05 -2.24440401e-05 -1.37441115e-05 -1.37441115e-05 -3.05596083e-04 1.77435716e-05 -1.77435716e-05 3.05749788e-02 3.02397495e-03 4.54861400e-02 9.32752976e-03 -2.38374863e-03 1.16758196e-02 2.70872085e-02 -2.03221070e-01 -9.32725656e-02 1.70082227e-01 -1.45909036e-05 -1.65050333e-01 3.02856976e-02 -9.66494670e-02 1.07817007e-01 1.14124864e-01 -9.62973657e-02 -2.77071250e-05 1.08385758e-01 5.94228154e-02 -3.05749788e-02 -4.54861400e-02 -3.02397495e-03 -9.32752976e-03 -1.16758196e-02 2.38374863e-03 -2.70872085e-02 9.32725656e-02 2.03221070e-01 1.70082227e-01 1.45909036e-05 3.02856976e-02 -1.65050333e-01 9.66494670e-02 -1.14124864e-01 -1.07817007e-01 -9.62973657e-02 2.77071250e-05 5.94228154e-02 1.08385758e-01 -5.84399015e-02 -1.92129781e-02 -1.92129781e-02 4.91866902e-03 3.01607606e-03 3.01607606e-03 2.68542356e-02 -1.45652212e-01 -1.45652212e-01 -2.24440401e-05 -9.66494670e-02 9.66494670e-02 -9.88230038e-02 1.16839057e-01 1.16839057e-01 -4.26196924e-05 2.60314379e-02 -2.60314379e-02 4.83832506e-02 8.18146494e-02 2.48522543e-02 -6.74435046e-03 -4.82984042e-03 -3.05042678e-03 -2.90606740e-02 1.65242115e-01 1.69219873e-01 9.84727129e-03 -1.37441115e-05 1.07817007e-01 -1.14124864e-01 1.16839057e-01 -1.26660407e-01 -1.33737129e-01 -5.63629920e-03 -2.60991249e-05 -2.38924445e-02 3.47627107e-02 4.83832506e-02 2.48522543e-02 8.18146494e-02 -6.74435046e-03 -3.05042678e-03 -4.82984042e-03 -2.90606740e-02 1.69219873e-01 1.65242115e-01 -9.84727129e-03 -1.37441115e-05 1.14124864e-01 -1.07817007e-01 1.16839057e-01 -1.33737129e-01 -1.26660407e-01 5.63629920e-03 -2.60991249e-05 -3.47627107e-02 2.38924445e-02 4.63182002e-02 -4.63182002e-02 -6.19476105e-03 6.19476105e-03 -8.04641460e-02 8.04641460e-02 -8.32580830e-01 -9.62973657e-02 -9.62973657e-02 -5.63629920e-03 5.63629920e-03 1.53270628e+00 1.32637064e-01 1.32637064e-01 1.12308113e-02 -1.12308113e-02 -1.12308113e-02 1.06731143e-03 -1.06731143e-03 -1.06731143e-03 3.50470489e-05 2.14618467e-05 2.14618467e-05 -3.05596083e-04 -2.77071250e-05 2.77071250e-05 -4.26196924e-05 -2.60991249e-05 -2.60991249e-05 -5.80305999e-04 3.36938253e-05 -3.36938253e-05 1.31747962e-02 -5.50524690e-03 4.35531819e-02 -1.40908343e-03 5.41250847e-03 -6.17791840e-03 -6.33804972e-03 1.06619579e-01 -3.33530627e-02 -2.12888904e-01 1.77435716e-05 1.08385758e-01 5.94228154e-02 2.60314379e-02 -2.38924445e-02 -3.47627107e-02 1.32637064e-01 3.36938253e-05 -1.20671722e-01 -1.07939093e-01 -1.31747962e-02 -4.35531819e-02 5.50524690e-03 1.40908343e-03 6.17791840e-03 -5.41250847e-03 6.33804972e-03 3.33530627e-02 -1.06619579e-01 -2.12888904e-01 -1.77435716e-05 5.94228154e-02 1.08385758e-01 -2.60314379e-02 3.47627107e-02 2.38924445e-02 1.32637064e-01 -3.36938253e-05 -1.07939093e-01 -1.20671722e-01 0 1 2 3 10 11 12 14 15 16 17 19 0 1 2 3 10 11 12 14 15 16 17 19 0 1 2 3 10 11 12 14 15 16 17 19 0 1 2 3 10 11 12 14 15 16 17 19 4 5 6 7 8 9 20 21 22 24 25 26 27 28 29 31 32 33 4 5 6 7 8 9 20 21 22 23 24 25 26 27 28 29 30 31 32 33 4 5 6 7 8 9 20 21 22 23 24 25 26 27 28 29 30 31 32 33 4 5 6 7 8 9 20 21 22 24 25 26 27 28 29 31 32 33 4 5 6 7 8 9 20 21 22 23 24 25 26 27 28 29 30 31 32 33 4 5 6 7 8 9 20 21 22 23 24 25 26 27 28 29 30 31 32 33 0 1 2 3 10 15 0 1 2 3 11 12 14 16 17 19 0 1 2 3 11 12 14 16 17 19 0 1 2 3 11 12 14 16 17 19 0 1 2 3 10 15 0 1 2 3 11 12 14 16 17 19 0 1 2 3 11 12 14 16 17 19 0 1 2 3 11 12 14 16 17 19 4 5 6 7 8 9 20 21 22 24 25 26 27 28 29 31 32 33 4 5 6 7 8 9 20 21 22 23 24 25 26 27 28 29 30 31 32 33 4 5 6 7 8 9 20 21 22 23 24 25 26 27 28 29 30 31 32 33 5 6 8 9 21 22 23 25 26 28 29 30 32 33 4 5 6 7 8 9 20 21 22 24 25 26 27 28 29 31 32 33 4 5 6 7 8 9 20 21 22 23 24 25 26 27 28 29 30 31 32 33 4 5 6 7 8 9 20 21 22 23 24 25 26 27 28 29 30 31 32 33 4 5 6 7 8 9 20 21 22 24 25 26 27 28 29 31 32 33 4 5 6 7 8 9 20 21 22 23 24 25 26 27 28 29 30 31 32 33 4 5 6 7 8 9 20 21 22 23 24 25 26 27 28 29 30 31 32 33 5 6 8 9 21 22 23 25 26 28 29 30 32 33 4 5 6 7 8 9 20 21 22 24 25 26 27 28 29 31 32 33 4 5 6 7 8 9 20 21 22 23 24 25 26 27 28 29 30 31 32 33 4 5 6 7 8 9 20 21 22 23 24 25 26 27 28 29 30 31 32 33 0 12 24 36 48 66 86 106 124 144 164 170 180 190 190 200 206 216 226 226 236 254 274 294 308 326 346 366 384 404 424 438 456 476 496 diff --git a/tests/integrate/201_NO_15_f_pseudopots/result.ref b/tests/integrate/201_NO_15_f_pseudopots/result.ref index e8f8e502e6..db685dcee5 100644 --- a/tests/integrate/201_NO_15_f_pseudopots/result.ref +++ b/tests/integrate/201_NO_15_f_pseudopots/result.ref @@ -1,7 +1,7 @@ etotref -3439.032018916631 etotperatomref -3439.0320189166 -CompareDM1_pass 0 -ComparePot_pass 0 +CompareDM1_pass 1 +ComparePot_pass 1 pointgroupref O_h spacegroupref O_h nksibzref 3 diff --git a/tests/integrate/204_NO_KP_AFM/mulliken.txt.ref b/tests/integrate/204_NO_KP_AFM/mulliken.txt.ref index da037405c3..54ea6c15b0 100644 --- a/tests/integrate/204_NO_KP_AFM/mulliken.txt.ref +++ b/tests/integrate/204_NO_KP_AFM/mulliken.txt.ref @@ -5,92 +5,92 @@ CALCULATE THE MULLIkEN ANALYSIS FOR EACH ATOM Total charge: 32 Decomposed Mulliken populations 0 Zeta of Fe Spin 1 Spin 2 Sum Diff -s 0 0.51 0.3574 0.8674 0.1526 - sum over m 0.51 0.3574 0.8674 0.1526 -s 1 0.9204 0.897 1.817 0.02334 - sum over m 0.9204 0.897 1.817 0.02334 -s 2 0.04826 0.02183 0.07009 0.02642 - sum over m 0.04826 0.02183 0.07009 0.02642 -s 3 -0.0004053 -5.557e-05 -0.0004609 -0.0003497 - sum over m -0.0004053 -5.557e-05 -0.0004609 -0.0003497 - sum over m+zeta 1.478 1.276 2.754 0.202 -px 0 0.997 0.9971 1.994 -3.935e-05 -py 0 0.997 0.9971 1.994 -8.586e-05 -pz 0 0.9972 0.9972 1.994 -2.28e-05 - sum over m 2.991 2.991 5.983 -0.000148 -px 1 0.1921 0.1458 0.3379 0.04632 -py 1 0.0229 0.01048 0.03337 0.01242 -pz 1 0.08399 0.06112 0.1451 0.02287 - sum over m 0.299 0.2174 0.5164 0.08161 - sum over m+zeta 3.29 3.209 6.499 0.08147 -d3z^2-r^2 0 0.9859 0.1591 1.145 0.8268 -dxy 0 0.931 0.4532 1.384 0.4778 -dxz 0 0.9202 0.678 1.598 0.2422 -dx^2-y^2 0 0.9877 0.4979 1.486 0.4898 -dyz 0 0.9328 0.168 1.101 0.7648 - sum over m 4.758 1.956 6.714 2.801 -d3z^2-r^2 1 0.008356 0.006881 0.01524 0.001475 -dxy 1 0.002451 0.003049 0.0055 -0.000598 -dxz 1 -0.004138 -0.004896 -0.009034 0.0007584 -dx^2-y^2 1 0.001471 0.0006241 0.002095 0.0008468 -dyz 1 0.003617 0.004273 0.007891 -0.0006563 - sum over m 0.01176 0.009931 0.02169 0.001826 - sum over m+zeta 4.769 1.966 6.736 2.803 -f5z^2-3r^2 0 0.0001725 0.00011 0.0002825 6.249e-05 -f5xz^2-xr^2 0 5.323e-05 3.895e-05 9.217e-05 1.428e-05 -f5yz^2-yr^2 0 0.0003713 0.0002969 0.0006682 7.438e-05 -fzx^2-zy^2 0 0.003645 0.001879 0.005524 0.001765 -fxyz 0 0.0001469 0.000517 0.000664 -0.0003701 -fx^3-3*xy^2 0 0.001111 0.0006851 0.001796 0.0004255 -f3yx^2-y^3 0 0.001232 0.0007888 0.002021 0.0004431 - sum over m 0.006731 0.004316 0.01105 0.002415 - sum over m+zeta 0.006731 0.004316 0.01105 0.002415 +s 0 0.5144 0.3474 0.8618 0.167 + sum over m 0.5144 0.3474 0.8618 0.167 +s 1 0.927 0.9006 1.828 0.0264 + sum over m 0.927 0.9006 1.828 0.0264 +s 2 0.03713 0.01672 0.05384 0.02041 + sum over m 0.03713 0.01672 0.05384 0.02041 +s 3 -0.0003171 8.473e-06 -0.0003086 -0.0003256 + sum over m -0.0003171 8.473e-06 -0.0003086 -0.0003256 + sum over m+zeta 1.478 1.265 2.743 0.2135 +px 0 0.9969 0.997 1.994 -3.411e-05 +py 0 0.9969 0.997 1.994 -8.355e-05 +pz 0 0.9971 0.9971 1.994 -2.298e-05 + sum over m 2.991 2.991 5.982 -0.0001406 +px 1 0.1918 0.1466 0.3384 0.04523 +py 1 0.0226 0.01029 0.03289 0.01231 +pz 1 0.08327 0.06054 0.1438 0.02272 + sum over m 0.2977 0.2174 0.5151 0.08026 + sum over m+zeta 3.289 3.209 6.497 0.08011 +d3z^2-r^2 0 0.9872 0.1572 1.144 0.83 +dxy 0 0.9322 0.4583 1.391 0.4739 +dxz 0 0.9206 0.6848 1.605 0.2358 +dx^2-y^2 0 0.988 0.4926 1.481 0.4953 +dyz 0 0.9347 0.1697 1.104 0.765 + sum over m 4.763 1.963 6.725 2.8 +d3z^2-r^2 1 0.007172 0.008624 0.0158 -0.001452 +dxy 1 0.001558 0.002921 0.00448 -0.001363 +dxz 1 -0.002762 -0.001656 -0.004419 -0.001106 +dx^2-y^2 1 0.001388 0.0006564 0.002045 0.0007318 +dyz 1 0.001891 0.004545 0.006437 -0.002654 + sum over m 0.009248 0.01509 0.02434 -0.005843 + sum over m+zeta 4.772 1.978 6.75 2.794 +f5z^2-3r^2 0 0.0001958 6.926e-05 0.0002651 0.0001265 +f5xz^2-xr^2 0 5.282e-05 3.967e-05 9.249e-05 1.315e-05 +f5yz^2-yr^2 0 0.0003679 0.0002939 0.0006618 7.395e-05 +fzx^2-zy^2 0 0.003579 0.001847 0.005426 0.001732 +fxyz 0 0.0001303 0.0004518 0.000582 -0.0003215 +fx^3-3*xy^2 0 0.001085 0.000658 0.001743 0.0004271 +f3yx^2-y^3 0 0.001208 0.0007619 0.00197 0.0004459 + sum over m 0.006619 0.004121 0.01074 0.002497 + sum over m+zeta 0.006619 0.004121 0.01074 0.002497 Total Charge on atom: Fe 16 -Total Magnetism on atom: Fe 3.089 +Total Magnetism on atom: Fe 3.09 1 Zeta of Fe Spin 1 Spin 2 Sum Diff -s 0 0.3573 0.5099 0.8672 -0.1526 - sum over m 0.3573 0.5099 0.8672 -0.1526 -s 1 0.897 0.9203 1.817 -0.02334 - sum over m 0.897 0.9203 1.817 -0.02334 -s 2 0.02182 0.04826 0.07008 -0.02644 - sum over m 0.02182 0.04826 0.07008 -0.02644 -s 3 -5.61e-05 -0.0004061 -0.0004622 0.00035 - sum over m -5.61e-05 -0.0004061 -0.0004622 0.00035 - sum over m+zeta 1.276 1.478 2.754 -0.202 -px 0 0.9971 0.997 1.994 3.871e-05 -py 0 0.9971 0.997 1.994 8.512e-05 -pz 0 0.9972 0.9972 1.994 2.22e-05 - sum over m 2.991 2.991 5.983 0.000146 -px 1 0.1458 0.1921 0.3379 -0.04633 -py 1 0.01048 0.0229 0.03337 -0.01242 -pz 1 0.06112 0.084 0.1451 -0.02287 - sum over m 0.2174 0.299 0.5164 -0.08162 - sum over m+zeta 3.209 3.29 6.499 -0.08148 -d3z^2-r^2 0 0.159 0.9859 1.145 -0.8269 -dxy 0 0.4533 0.931 1.384 -0.4777 -dxz 0 0.6781 0.9202 1.598 -0.2421 -dx^2-y^2 0 0.4978 0.9877 1.485 -0.4899 -dyz 0 0.168 0.9328 1.101 -0.7648 - sum over m 1.956 4.758 6.714 -2.801 -d3z^2-r^2 1 0.006838 0.008301 0.01514 -0.001463 -dxy 1 0.003047 0.002454 0.005501 0.0005934 -dxz 1 -0.004899 -0.004144 -0.009043 -0.0007547 -dx^2-y^2 1 0.0006081 0.001451 0.002059 -0.000843 -dyz 1 0.004273 0.003619 0.007892 0.000654 - sum over m 0.009867 0.01168 0.02155 -0.001814 - sum over m+zeta 1.966 4.769 6.736 -2.803 -f5z^2-3r^2 0 0.0001102 0.0001727 0.0002828 -6.251e-05 -f5xz^2-xr^2 0 3.895e-05 5.321e-05 9.216e-05 -1.426e-05 -f5yz^2-yr^2 0 0.0002969 0.0003713 0.0006681 -7.443e-05 -fzx^2-zy^2 0 0.001879 0.003644 0.005523 -0.001765 -fxyz 0 0.0005171 0.0001469 0.000664 0.0003703 -fx^3-3*xy^2 0 0.0006852 0.00111 0.001796 -0.0004251 -f3yx^2-y^3 0 0.0007889 0.001232 0.002021 -0.0004428 - sum over m 0.004316 0.00673 0.01105 -0.002413 - sum over m+zeta 0.004316 0.00673 0.01105 -0.002413 +s 0 0.3472 0.5142 0.8614 -0.167 + sum over m 0.3472 0.5142 0.8614 -0.167 +s 1 0.9006 0.927 1.828 -0.0264 + sum over m 0.9006 0.927 1.828 -0.0264 +s 2 0.01669 0.03713 0.05382 -0.02044 + sum over m 0.01669 0.03713 0.05382 -0.02044 +s 3 7.194e-06 -0.0003187 -0.0003115 0.0003259 + sum over m 7.194e-06 -0.0003187 -0.0003115 0.0003259 + sum over m+zeta 1.264 1.478 2.742 -0.2136 +px 0 0.997 0.9969 1.994 3.345e-05 +py 0 0.997 0.9969 1.994 8.279e-05 +pz 0 0.9971 0.9971 1.994 2.236e-05 + sum over m 2.991 2.991 5.982 0.0001386 +px 1 0.1466 0.1918 0.3384 -0.04524 +py 1 0.01029 0.0226 0.03289 -0.01231 +pz 1 0.06054 0.08327 0.1438 -0.02273 + sum over m 0.2174 0.2977 0.5151 -0.08028 + sum over m+zeta 3.209 3.289 6.497 -0.08014 +d3z^2-r^2 0 0.157 0.9872 1.144 -0.8302 +dxy 0 0.4584 0.9322 1.391 -0.4738 +dxz 0 0.6849 0.9206 1.605 -0.2357 +dx^2-y^2 0 0.4925 0.988 1.48 -0.4955 +dyz 0 0.1697 0.9347 1.104 -0.765 + sum over m 1.962 4.763 6.725 -2.8 +d3z^2-r^2 1 0.008577 0.007111 0.01569 0.001466 +dxy 1 0.002919 0.001562 0.004481 0.001358 +dxz 1 -0.001651 -0.002764 -0.004415 0.001113 +dx^2-y^2 1 0.0006373 0.001364 0.002001 -0.0007266 +dyz 1 0.004545 0.001894 0.006438 0.002651 + sum over m 0.01503 0.009166 0.02419 0.005861 + sum over m+zeta 1.977 4.772 6.749 -2.794 +f5z^2-3r^2 0 6.958e-05 0.0001962 0.0002657 -0.0001266 +f5xz^2-xr^2 0 3.967e-05 5.281e-05 9.248e-05 -1.313e-05 +f5yz^2-yr^2 0 0.0002939 0.0003679 0.0006617 -7.403e-05 +fzx^2-zy^2 0 0.001846 0.003578 0.005424 -0.001732 +fxyz 0 0.0004519 0.0001302 0.000582 0.0003217 +fx^3-3*xy^2 0 0.0006582 0.001085 0.001743 -0.0004268 +f3yx^2-y^3 0 0.0007621 0.001208 0.00197 -0.0004456 + sum over m 0.004121 0.006618 0.01074 -0.002496 + sum over m+zeta 0.004121 0.006618 0.01074 -0.002496 Total Charge on atom: Fe 16 -Total Magnetism on atom: Fe -3.089 +Total Magnetism on atom: Fe -3.091 diff --git a/tests/integrate/204_NO_KP_AFM/result.ref b/tests/integrate/204_NO_KP_AFM/result.ref index 2d8ddcf572..52f5f853c2 100644 --- a/tests/integrate/204_NO_KP_AFM/result.ref +++ b/tests/integrate/204_NO_KP_AFM/result.ref @@ -2,8 +2,8 @@ etotref -6437.8376615092847715 etotperatomref -3218.9188307546 totalforceref 0.000000 totalstressref 559.239585 -Compare_mulliken_pass 0 +Compare_mulliken_pass 1 pointgroupref O_h spacegroupref O_h nksibzref 4 -totaltimeref +11.96992 +totaltimeref +12.07427 diff --git a/tests/integrate/204_NO_NC_magnetic/mulliken.txt.ref b/tests/integrate/204_NO_NC_magnetic/mulliken.txt.ref index 96e331ce20..7c10aed45e 100644 --- a/tests/integrate/204_NO_NC_magnetic/mulliken.txt.ref +++ b/tests/integrate/204_NO_NC_magnetic/mulliken.txt.ref @@ -3,92 +3,92 @@ CALCULATE THE MULLIkEN ANALYSIS FOR EACH ATOM Total charge: 32 Decomposed Mulliken populations 0 Zeta of Fe Spin 1 Spin 2 Spin 3 Spin 4 -s 0 1.588 0.1906 0 0 - sum over m 1.588 0.1906 0 0 -s 1 1.824 0.0246 0 0 - sum over m 1.824 0.0246 0 0 -s 2 -0.4481 0.0131 0 0 - sum over m -0.4481 0.0131 0 0 -s 3 0.004592 0.0004152 0 0 - sum over m 0.004592 0.0004152 0 0 - sum over m+zeta 2.968 0.2287 0 0 -px 0 1.996 0.0002096 0 0 -py 0 1.996 0.0002096 0 0 -pz 0 1.996 0.0002096 0 0 - sum over m 5.989 0.0006289 0 0 -px 1 0.002945 0.0003248 0 0 -py 1 0.002945 0.0003248 0 0 -pz 1 0.002945 0.0003248 0 0 - sum over m 0.008836 0.0009743 0 0 - sum over m+zeta 5.998 0.001603 0 0 -d3z^2-r^2 0 1.479 0.4475 0 0 -dxy 0 1.342 0.5633 0 0 -dxz 0 1.342 0.5633 0 0 -dx^2-y^2 0 1.479 0.4475 0 0 -dyz 0 1.342 0.5633 0 0 - sum over m 6.983 2.585 0 0 -d3z^2-r^2 1 0.01938 -0.004708 0 0 -dxy 1 -0.01391 0.001151 0 0 -dxz 1 -0.01391 0.001151 0 0 -dx^2-y^2 1 0.01938 -0.004708 0 0 -dyz 1 -0.01391 0.001151 0 0 - sum over m -0.002979 -0.005963 0 0 - sum over m+zeta 6.98 2.579 0 0 -f5z^2-3r^2 0 0.0005636 0.0001351 0 0 -f5xz^2-xr^2 0 0.0002113 5.065e-05 0 0 -f5yz^2-yr^2 0 0.0002113 5.065e-05 0 0 +s 0 1.538 0.2159 0 0 + sum over m 1.538 0.2159 0 0 +s 1 1.825 0.03005 0 0 + sum over m 1.825 0.03005 0 0 +s 2 -0.4132 0.05533 0 0 + sum over m -0.4132 0.05533 0 0 +s 3 0.004195 0.0002852 0 0 + sum over m 0.004195 0.0002852 0 0 + sum over m+zeta 2.954 0.3016 0 0 +px 0 1.996 0.0002003 0 0 +py 0 1.996 0.0002003 0 0 +pz 0 1.996 0.0002003 0 0 + sum over m 5.989 0.0006008 0 0 +px 1 0.003008 0.0003276 0 0 +py 1 0.003008 0.0003276 0 0 +pz 1 0.003008 0.0003276 0 0 + sum over m 0.009023 0.0009828 0 0 + sum over m+zeta 5.998 0.001584 0 0 +d3z^2-r^2 0 1.481 0.446 0 0 +dxy 0 1.347 0.5648 0 0 +dxz 0 1.347 0.5648 0 0 +dx^2-y^2 0 1.481 0.446 0 0 +dyz 0 1.347 0.5648 0 0 + sum over m 7.002 2.587 0 0 +d3z^2-r^2 1 0.01676 -0.005281 0 0 +dxy 1 -0.01826 -0.0001827 0 0 +dxz 1 -0.01826 -0.0001827 0 0 +dx^2-y^2 1 0.01676 -0.005281 0 0 +dyz 1 -0.01826 -0.0001827 0 0 + sum over m -0.02126 -0.01111 0 0 + sum over m+zeta 6.981 2.575 0 0 +f5z^2-3r^2 0 0.0005685 0.0001368 0 0 +f5xz^2-xr^2 0 0.0002132 5.131e-05 0 0 +f5yz^2-yr^2 0 0.0002132 5.131e-05 0 0 fzx^2-zy^2 0 0 0 0 0 fxyz 0 0 0 0 0 -fx^3-3*xy^2 0 0.0003522 8.442e-05 0 0 -f3yx^2-y^3 0 0.0003522 8.442e-05 0 0 - sum over m 0.001691 0.0004052 0 0 - sum over m+zeta 0.001691 0.0004052 0 0 -Total Charge on atom: Fe 15.95 -Total Magnetism on atom: Fe (2.81, 0, 0) +fx^3-3*xy^2 0 0.0003553 8.552e-05 0 0 +f3yx^2-y^3 0 0.0003553 8.552e-05 0 0 + sum over m 0.001705 0.0004105 0 0 + sum over m+zeta 0.001705 0.0004105 0 0 +Total Charge on atom: Fe 15.93 +Total Magnetism on atom: Fe (2.879, 0, 0) 1 Zeta of Fe Spin 1 Spin 2 Spin 3 Spin 4 -s 0 1.634 -0.2291 0 0 - sum over m 1.634 -0.2291 0 0 -s 1 1.832 -0.02183 0 0 - sum over m 1.832 -0.02183 0 0 -s 2 -0.438 0.02281 0 0 - sum over m -0.438 0.02281 0 0 -s 3 0.00443 -0.0005119 0 0 - sum over m 0.00443 -0.0005119 0 0 - sum over m+zeta 3.032 -0.2287 0 0 -px 0 1.997 0.0001636 0 0 -py 0 1.997 0.0001636 0 0 -pz 0 1.997 0.0001636 0 0 - sum over m 5.991 0.0004907 0 0 -px 1 0.002714 -0.00035 0 0 -py 1 0.002714 -0.00035 0 0 -pz 1 0.002714 -0.00035 0 0 - sum over m 0.008141 -0.00105 0 0 - sum over m+zeta 5.999 -0.0005594 0 0 -d3z^2-r^2 0 1.824 0.06522 0 0 -dxy 0 1.111 -0.7818 0 0 -dxz 0 1.111 -0.7818 0 0 -dx^2-y^2 0 1.824 0.06522 0 0 -dyz 0 1.111 -0.7818 0 0 - sum over m 6.98 -2.215 0 0 -d3z^2-r^2 1 0.02318 -0.001839 0 0 -dxy 1 -0.002287 -0.002357 0 0 -dxz 1 -0.002287 -0.002357 0 0 -dx^2-y^2 1 0.02318 -0.001839 0 0 -dyz 1 -0.002287 -0.002357 0 0 - sum over m 0.0395 -0.01075 0 0 - sum over m+zeta 7.02 -2.226 0 0 -f5z^2-3r^2 0 0.0004335 -0.000483 0 0 -f5xz^2-xr^2 0 0.0001626 -0.0001811 0 0 -f5yz^2-yr^2 0 0.0001626 -0.0001811 0 0 +s 0 1.597 -0.2685 0 0 + sum over m 1.597 -0.2685 0 0 +s 1 1.835 -0.02626 0 0 + sum over m 1.835 -0.02626 0 0 +s 2 -0.3894 -0.006465 0 0 + sum over m -0.3894 -0.006465 0 0 +s 3 0.003987 -0.0003868 0 0 + sum over m 0.003987 -0.0003868 0 0 + sum over m+zeta 3.046 -0.3016 0 0 +px 0 1.997 0.0001681 0 0 +py 0 1.997 0.0001681 0 0 +pz 0 1.997 0.0001681 0 0 + sum over m 5.99 0.0005044 0 0 +px 1 0.002776 -0.0003526 0 0 +py 1 0.002776 -0.0003526 0 0 +pz 1 0.002776 -0.0003526 0 0 + sum over m 0.008329 -0.001058 0 0 + sum over m+zeta 5.999 -0.0005533 0 0 +d3z^2-r^2 0 1.826 0.06254 0 0 +dxy 0 1.113 -0.7847 0 0 +dxz 0 1.113 -0.7847 0 0 +dx^2-y^2 0 1.826 0.06254 0 0 +dyz 0 1.113 -0.7847 0 0 + sum over m 6.992 -2.229 0 0 +d3z^2-r^2 1 0.02149 -0.002322 0 0 +dxy 1 -0.005366 -0.0003107 0 0 +dxz 1 -0.005366 -0.0003107 0 0 +dx^2-y^2 1 0.02149 -0.002322 0 0 +dyz 1 -0.005366 -0.0003107 0 0 + sum over m 0.02688 -0.005577 0 0 + sum over m+zeta 7.019 -2.235 0 0 +f5z^2-3r^2 0 0.0004375 -0.0004803 0 0 +f5xz^2-xr^2 0 0.0001641 -0.0001801 0 0 +f5yz^2-yr^2 0 0.0001641 -0.0001801 0 0 fzx^2-zy^2 0 0 0 0 0 fxyz 0 0 0 0 0 -fx^3-3*xy^2 0 0.000271 -0.0003019 0 0 -f3yx^2-y^3 0 0.000271 -0.0003019 0 0 - sum over m 0.001301 -0.001449 0 0 - sum over m+zeta 0.001301 -0.001449 0 0 -Total Charge on atom: Fe 16.05 -Total Magnetism on atom: Fe (-2.456, 0, 0) +fx^3-3*xy^2 0 0.0002735 -0.0003002 0 0 +f3yx^2-y^3 0 0.0002735 -0.0003002 0 0 + sum over m 0.001313 -0.001441 0 0 + sum over m+zeta 0.001313 -0.001441 0 0 +Total Charge on atom: Fe 16.07 +Total Magnetism on atom: Fe (-2.538, 0, 0) diff --git a/tests/integrate/204_NO_NC_magnetic/result.ref b/tests/integrate/204_NO_NC_magnetic/result.ref index 84e521d983..c4164536fa 100644 --- a/tests/integrate/204_NO_NC_magnetic/result.ref +++ b/tests/integrate/204_NO_NC_magnetic/result.ref @@ -1,6 +1,6 @@ etotref -6447.369210533259 etotperatomref -3223.6846052666 -Compare_mulliken_pass 0 +Compare_mulliken_pass 1 pointgroupref O_h spacegroupref O_h nksibzref 1 diff --git a/tests/integrate/207_NO_KP_OB/refBANDS_1.dat b/tests/integrate/207_NO_KP_OB/refBANDS_1.dat index c3cd3a0b6d..71f3fa961a 100644 --- a/tests/integrate/207_NO_KP_OB/refBANDS_1.dat +++ b/tests/integrate/207_NO_KP_OB/refBANDS_1.dat @@ -1,6 +1,6 @@ -1 0 -3.2007432 -0.55268317 5.3411505 5.3411505 8.2951616 10.292492 -2 0.17320508 -3.6638913 0.16302859 5.4122469 5.4122469 8.3831312 10.350824 -3 0.34641016 -4.4233335 1.6715127 5.6238068 5.6238068 8.6434268 10.399663 -4 0.51961524 -5.0448087 3.4994417 5.9592422 5.9592422 9.0296871 10.132257 -5 0.69282032 -5.4330707 5.3995429 6.3414385 6.3414385 9.3569963 9.5807977 -6 0.8660254 -5.5643351 6.5398122 6.5398122 6.5398122 9.280228 9.280228 +1 0 -3.2034844 -0.55615232 5.2843673 5.2843673 8.1903895 9.9741795 +2 0.17320508 -3.6655999 0.15458433 5.3545973 5.3545973 8.2643754 10.034686 +3 0.34641016 -4.4248518 1.6501459 5.5629021 5.5629021 8.5031513 10.096825 +4 0.51961524 -5.0466743 3.4552865 5.8933854 5.8933854 8.8525857 9.8499795 +5 0.69282032 -5.4339691 5.3329228 6.2749075 6.2749075 9.1202415 9.2998249 +6 0.8660254 -5.564057 6.4775291 6.4775291 6.4775291 8.9914905 8.9914905 diff --git a/tests/integrate/207_NO_KP_OB/result.ref b/tests/integrate/207_NO_KP_OB/result.ref index bbea51b545..1418f8be80 100644 --- a/tests/integrate/207_NO_KP_OB/result.ref +++ b/tests/integrate/207_NO_KP_OB/result.ref @@ -1,3 +1,3 @@ CompareOrb_pass 0 -CompareBand_pass 0 +CompareBand_pass 1 totaltimeref 0.27705 diff --git a/tests/integrate/207_NO_KP_OH/data-1-H.ref b/tests/integrate/207_NO_KP_OH/data-1-H.ref index 7ae0b3c8bd..2238a2721a 100644 --- a/tests/integrate/207_NO_KP_OH/data-1-H.ref +++ b/tests/integrate/207_NO_KP_OH/data-1-H.ref @@ -1,234 +1,26 @@ -26 (-0.0827756,1.71583e-31) (-0.114646,-2.92347e-17) (0.0203671,-1.32389e-15) (0.0203671,-1.32389e-15) (0.0203671,-1.32389e-15) (-0.0291838,1.81128e-15) (-0.0291838,1.81128e-15) (-0.0291838,1.81128e-15) (2.07449e-17,-9.95834e-32) (-0.0663137,1.95934e-16) (-0.0663137,1.95934e-16) (3.77889e-16,-1.54553e-31) (-0.0663137,1.95934e-16) (-0.194569,1.44044e-15) (0.101878,3.78828e-16) (-0.112564,-1.14732e-15) (-0.112564,-1.14732e-15) (-0.112564,-1.14732e-15) (-0.00344582,1.07098e-15) (-0.00344582,1.07098e-15) (-0.00344582,1.07098e-15) (-5.60202e-17,-5.52415e-31) (-0.0380154,-1.21959e-16) (-0.0380154,-1.21959e-16) (1.5058e-16,-1.19879e-30) (-0.0380154,-1.21959e-16) - (0.709018,-1.24209e-31) (0.0514167,3.03981e-16) (0.0514167,3.03981e-16) (0.0514167,3.03981e-16) (-0.0617738,-2.96034e-15) (-0.0617738,-2.96034e-15) (-0.0617738,-2.96034e-15) (-4.46114e-17,-2.7559e-31) 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b/tests/integrate/207_NO_KP_OH/result.ref index 3604bdcfc3..7ff8797a0d 100644 --- a/tests/integrate/207_NO_KP_OH/result.ref +++ b/tests/integrate/207_NO_KP_OH/result.ref @@ -1,5 +1,5 @@ etotref -211.4466153062836 etotperatomref -105.7233076531 -CompareH_pass 0 -CompareS_pass 0 +CompareH_pass 1 +CompareS_pass 1 totaltimeref 0.62879 diff --git a/tests/integrate/207_NO_KP_OH2/data-SR-sparse_SPIN0.csr.ref b/tests/integrate/207_NO_KP_OH2/data-SR-sparse_SPIN0.csr.ref index 6beb9fc790..b2470dfecd 100644 --- a/tests/integrate/207_NO_KP_OH2/data-SR-sparse_SPIN0.csr.ref +++ b/tests/integrate/207_NO_KP_OH2/data-SR-sparse_SPIN0.csr.ref @@ -1,11 +1,12 @@ STEP: 0 Matrix Dimension of S(R): 26 -Matrix number of S(R): 177 +Matrix number of S(R): 183 -3 -1 1 0 -3 -1 2 0 -3 0 0 0 -3 0 1 0 -3 0 2 0 +-3 0 3 0 -3 1 -1 0 -3 1 0 0 -3 1 1 0 @@ -13,67 +14,68 @@ Matrix number of S(R): 177 -3 2 -1 0 -3 2 0 0 -3 2 1 0 +-3 3 0 0 -2 -2 1 0 -2 -2 2 0 -2 -1 0 169 - 1.26117398e-06 1.33679398e-05 1.33618686e-06 -6.68093428e-06 -4.00856057e-06 -4.42516836e-06 2.21258418e-05 1.32755051e-05 -2.43700677e-06 -1.31906861e-06 -7.91441164e-07 2.11050977e-06 3.95720582e-06 1.33679398e-05 1.41458274e-04 1.42056580e-05 -7.10282899e-05 -4.26169739e-05 -4.69345661e-05 2.34672831e-04 1.40803698e-04 -2.59968152e-05 -1.40711890e-05 -8.44271339e-06 2.25139024e-05 4.22135669e-05 -1.33618686e-06 -1.42056580e-05 -7.91365000e-07 7.13160333e-06 4.27896200e-06 2.68866425e-06 -2.37113938e-05 -1.42268363e-05 2.77120995e-06 7.71134021e-07 4.62680413e-07 -2.27036890e-06 -4.25694169e-06 6.68093428e-06 7.10282899e-05 7.13160333e-06 -3.50230610e-05 -2.13948100e-05 -2.37113938e-05 1.16503354e-04 7.11341813e-05 -1.27339466e-05 -6.96533351e-06 -4.25694169e-06 1.07039980e-05 2.08960005e-05 4.00856057e-06 4.26169739e-05 4.27896200e-06 -2.13948100e-05 -1.22019303e-05 -1.42268363e-05 7.11341813e-05 4.06268943e-05 -7.64036796e-06 -4.25694169e-06 -2.42459571e-06 7.19981464e-06 1.21229785e-05 4.42516836e-06 4.69345661e-05 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2.13388414e-05 1.23985450e-05 1.47836328e-05 -7.26955279e-05 -4.23131714e-05 -5.86785091e-06 -3.20700306e-06 -1.90867338e-06 5.15449757e-06 9.51122747e-06 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13 26 39 52 65 78 91 104 117 130 143 156 169 2 2 -2 0 2 2 -1 0 +3 -3 0 0 3 -2 -1 0 3 -2 0 0 3 -2 1 0 @@ -452,6 +457,7 @@ Matrix number of S(R): 177 3 -1 -1 0 3 -1 0 0 3 -1 1 0 +3 0 -3 0 3 0 -2 0 3 0 -1 0 3 0 0 0 diff --git a/tests/integrate/207_NO_KP_OH2/result.ref b/tests/integrate/207_NO_KP_OH2/result.ref index 6a2b6fd4f2..382631f3e7 100644 --- a/tests/integrate/207_NO_KP_OH2/result.ref +++ b/tests/integrate/207_NO_KP_OH2/result.ref @@ -1,4 +1,4 @@ etotref -204.0944495273070 etotperatomref -102.0472247637 -CompareSR_pass 0 +CompareSR_pass 1 totaltimeref 0.30656 diff --git a/tests/integrate/207_NO_KP_OHS_SPIN4/data-1-H.ref b/tests/integrate/207_NO_KP_OHS_SPIN4/data-1-H.ref index 1b6cf35f97..86f2f44f2d 100644 --- a/tests/integrate/207_NO_KP_OHS_SPIN4/data-1-H.ref +++ b/tests/integrate/207_NO_KP_OHS_SPIN4/data-1-H.ref @@ -1,286 +1,26 @@ -26 (-0.977827,0) (0,0) (0.0260562,0) (0,0) (-2.88658e-15,0) (0,0) (-1.40478e-15,0) (0,0) (2.40712e-16,0) (0,0) (-9.99201e-16,0) (0,0) (-2.67962e-15,0) (0,0) (5.45862e-17,0) (0,0) (-1.11022e-16,0) (0,0) (7.64265e-16,0) (0,0) (-2.47915e-17,0) (0,0) (-6.78261e-16,0) (0,0) (8.81527e-17,0) (0,0) - (-0.977827,0) (0,0) (0.0260562,0) (0,0) (-2.88658e-15,0) (0,0) (-1.40478e-15,0) (0,0) (2.40712e-16,0) (0,0) (-9.99201e-16,0) (0,0) (-2.67962e-15,0) (0,0) (5.45862e-17,0) (0,0) (-1.11022e-16,0) (0,0) (7.64265e-16,0) (0,0) (-2.47915e-17,0) (0,0) (-6.78261e-16,0) (0,0) (8.81527e-17,0) - 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(0,0) (0,0) (0,0) (0,0) - (1,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) - (1,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) - (1,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) - (1,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) - (1,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) - (1,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) - (1,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) - (1,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) - (1,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) - (1,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) - (1,0) (0,0) (0,0) (0,0) (0,0) (0,0) - (1,0) (0,0) (0,0) (0,0) (0,0) - (1,0) (0,0) (0,0) (0,0) - (1,0) (0,0) (0,0) - (1,0) (0,0) - (1,0) +26 (0.998986,0) (0,0) (-0.00118252,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) + (0.998986,0) (0,0) (-0.00118252,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) + (0.998356,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) + (0.998356,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) + (0.994326,0) (0,0) (0,0) (0,0) (0,0) (0,0) (-0.00897336,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) + (0.994326,0) (0,0) (0,0) (0,0) (0,0) (0,0) (-0.00897336,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) + (0.994326,0) (0,0) (0,0) (0,0) (0,0) (0,0) (-0.00897336,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) + (0.994326,0) (0,0) (0,0) (0,0) (0,0) (0,0) (-0.00897336,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) + (0.994326,0) (0,0) (0,0) (0,0) (0,0) (0,0) (-0.00897336,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) + (0.994326,0) (0,0) (0,0) (0,0) (0,0) (0,0) (-0.00897336,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) + (0.985287,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) + (0.985287,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) + (0.985287,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) + (0.985287,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) + (0.985287,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) + (0.985287,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) + (0.998294,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) + (0.998294,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) + (0.998294,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) + (0.998294,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) + (0.998294,0) (0,0) (0,0) (0,0) (0,0) (0,0) + (0.998294,0) (0,0) (0,0) (0,0) (0,0) + (0.998294,0) (0,0) (0,0) (0,0) + (0.998294,0) (0,0) (0,0) + (0.998294,0) (0,0) + (0.998294,0) diff --git a/tests/integrate/207_NO_KP_OHS_SPIN4/data-HR-sparse_SPIN0.csr.ref b/tests/integrate/207_NO_KP_OHS_SPIN4/data-HR-sparse_SPIN0.csr.ref index a6ab0776be..a2c919e19f 100644 --- a/tests/integrate/207_NO_KP_OHS_SPIN4/data-HR-sparse_SPIN0.csr.ref +++ b/tests/integrate/207_NO_KP_OHS_SPIN4/data-HR-sparse_SPIN0.csr.ref @@ -1,7 +1,7 @@ STEP: 0 Matrix Dimension of H(R): 26 Matrix number of H(R): 1 -0 0 0 42 - (-9.77827331e-01,0.00000000e+00) (2.60562443e-02,0.00000000e+00) (-9.77827331e-01,0.00000000e+00) (2.60562443e-02,0.00000000e+00) (2.60562443e-02,0.00000000e+00) (5.99348667e-01,0.00000000e+00) (2.60562443e-02,0.00000000e+00) (5.99348667e-01,0.00000000e+00) (-3.48937692e-01,0.00000000e+00) (7.97413309e-02,0.00000000e+00) (-3.48937692e-01,0.00000000e+00) (7.97413309e-02,0.00000000e+00) (-3.48937692e-01,0.00000000e+00) (7.97413309e-02,0.00000000e+00) (-3.48937692e-01,0.00000000e+00) (7.97413309e-02,0.00000000e+00) (-3.48937692e-01,0.00000000e+00) (7.97413309e-02,0.00000000e+00) (-3.48937692e-01,0.00000000e+00) (7.97413309e-02,0.00000000e+00) (7.97413309e-02,0.00000000e+00) (9.49716721e-01,0.00000000e+00) (7.97413309e-02,0.00000000e+00) (9.49716721e-01,0.00000000e+00) (7.97413309e-02,0.00000000e+00) (9.49716721e-01,0.00000000e+00) (7.97413309e-02,0.00000000e+00) (9.49716721e-01,0.00000000e+00) (7.97413309e-02,0.00000000e+00) (9.49716721e-01,0.00000000e+00) (7.97413309e-02,0.00000000e+00) (9.49716721e-01,0.00000000e+00) (1.69633037e+00,0.00000000e+00) (1.69633037e+00,0.00000000e+00) (1.69672624e+00,0.00000000e+00) (1.69672624e+00,0.00000000e+00) (1.69672624e+00,0.00000000e+00) (1.69672624e+00,0.00000000e+00) (1.69633037e+00,0.00000000e+00) (1.69633037e+00,0.00000000e+00) (1.69672624e+00,0.00000000e+00) (1.69672624e+00,0.00000000e+00) - 0 2 1 3 0 2 1 3 4 10 5 11 6 12 7 13 8 14 9 15 4 10 5 11 6 12 7 13 8 14 9 15 16 17 18 19 20 21 22 23 24 25 - 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 33 34 35 36 37 38 39 40 41 42 +0 0 0 78 + (-1.72975433e+00,0.00000000e+00) (-2.79847676e-01,0.00000000e+00) (6.46216414e-10,0.00000000e+00) (-1.53951878e-09,0.00000000e+00) (-1.72975433e+00,0.00000000e+00) (-2.79847676e-01,0.00000000e+00) (6.46216414e-10,0.00000000e+00) (-1.53951878e-09,0.00000000e+00) (-2.79847676e-01,0.00000000e+00) (4.32439067e-01,0.00000000e+00) (1.00364203e-10,0.00000000e+00) (-4.86201277e-10,0.00000000e+00) (-2.79847676e-01,0.00000000e+00) (4.32439067e-01,0.00000000e+00) (1.00364203e-10,0.00000000e+00) (-4.86201277e-10,0.00000000e+00) (-2.31288878e-01,0.00000000e+00) (3.75920794e-10,0.00000000e+00) (1.82078620e-01,0.00000000e+00) (-2.31288878e-01,0.00000000e+00) (3.75920794e-10,0.00000000e+00) (1.82078620e-01,0.00000000e+00) (3.75920794e-10,0.00000000e+00) (-2.31288879e-01,0.00000000e+00) (1.82078620e-01,0.00000000e+00) (3.75920794e-10,0.00000000e+00) (-2.31288879e-01,0.00000000e+00) (1.82078620e-01,0.00000000e+00) (-2.31288877e-01,0.00000000e+00) (1.82078620e-01,0.00000000e+00) (-2.31288877e-01,0.00000000e+00) (1.82078620e-01,0.00000000e+00) (1.82078620e-01,0.00000000e+00) (9.82763741e-01,0.00000000e+00) (1.82078620e-01,0.00000000e+00) (9.82763741e-01,0.00000000e+00) (1.82078620e-01,0.00000000e+00) (9.82763741e-01,0.00000000e+00) (1.82078620e-01,0.00000000e+00) (9.82763741e-01,0.00000000e+00) (1.82078620e-01,0.00000000e+00) (9.82763741e-01,0.00000000e+00) (1.82078620e-01,0.00000000e+00) (9.82763741e-01,0.00000000e+00) (1.65569828e+00,0.00000000e+00) (1.00009681e-10,0.00000000e+00) (9.34168928e-10,0.00000000e+00) (1.65569828e+00,0.00000000e+00) (1.00009681e-10,0.00000000e+00) (9.34168928e-10,0.00000000e+00) (6.46216414e-10,0.00000000e+00) (1.00364203e-10,0.00000000e+00) (1.00009681e-10,0.00000000e+00) (1.65586469e+00,0.00000000e+00) (3.45667939e-10,0.00000000e+00) (6.46216414e-10,0.00000000e+00) (1.00364203e-10,0.00000000e+00) (1.00009681e-10,0.00000000e+00) (1.65586469e+00,0.00000000e+00) (3.45667939e-10,0.00000000e+00) (1.65586470e+00,0.00000000e+00) (3.40394712e-10,0.00000000e+00) (1.65586470e+00,0.00000000e+00) (3.40394712e-10,0.00000000e+00) (-1.53951878e-09,0.00000000e+00) (-4.86201277e-10,0.00000000e+00) (9.34168928e-10,0.00000000e+00) (3.45667939e-10,0.00000000e+00) (1.65569828e+00,0.00000000e+00) (-1.53951878e-09,0.00000000e+00) (-4.86201277e-10,0.00000000e+00) (9.34168928e-10,0.00000000e+00) (3.45667939e-10,0.00000000e+00) (1.65569828e+00,0.00000000e+00) (3.40394712e-10,0.00000000e+00) (1.65586470e+00,0.00000000e+00) (3.40394712e-10,0.00000000e+00) (1.65586470e+00,0.00000000e+00) + 0 2 18 22 1 3 19 23 0 2 18 22 1 3 19 23 4 6 10 5 7 11 4 6 12 5 7 13 8 14 9 15 4 10 5 11 6 12 7 13 8 14 9 15 16 18 22 17 19 23 0 2 16 18 22 1 3 17 19 23 20 24 21 25 0 2 16 18 22 1 3 17 19 23 20 24 21 25 + 0 4 8 12 16 19 22 25 28 30 32 34 36 38 40 42 44 47 50 55 60 62 64 69 74 76 78 diff --git a/tests/integrate/207_NO_KP_OHS_SPIN4/data-SR-sparse_SPIN0.csr.ref b/tests/integrate/207_NO_KP_OHS_SPIN4/data-SR-sparse_SPIN0.csr.ref index 842c12ee33..ca2c676bb6 100644 --- a/tests/integrate/207_NO_KP_OHS_SPIN4/data-SR-sparse_SPIN0.csr.ref +++ b/tests/integrate/207_NO_KP_OHS_SPIN4/data-SR-sparse_SPIN0.csr.ref @@ -1,7 +1,7 @@ STEP: 0 Matrix Dimension of S(R): 26 Matrix number of S(R): 1 -0 0 0 26 - (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) - 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 - 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 +0 0 0 42 + (9.98986441e-01,0.00000000e+00) (-1.18251570e-03,0.00000000e+00) (9.98986441e-01,0.00000000e+00) (-1.18251570e-03,0.00000000e+00) (-1.18251570e-03,0.00000000e+00) (9.98356260e-01,0.00000000e+00) (-1.18251570e-03,0.00000000e+00) (9.98356260e-01,0.00000000e+00) (9.94326264e-01,0.00000000e+00) (-8.97336119e-03,0.00000000e+00) (9.94326264e-01,0.00000000e+00) (-8.97336119e-03,0.00000000e+00) (9.94326264e-01,0.00000000e+00) (-8.97336119e-03,0.00000000e+00) (9.94326264e-01,0.00000000e+00) (-8.97336119e-03,0.00000000e+00) (9.94326264e-01,0.00000000e+00) (-8.97336119e-03,0.00000000e+00) (9.94326264e-01,0.00000000e+00) (-8.97336119e-03,0.00000000e+00) (-8.97336119e-03,0.00000000e+00) (9.85287096e-01,0.00000000e+00) (-8.97336119e-03,0.00000000e+00) (9.85287096e-01,0.00000000e+00) (-8.97336119e-03,0.00000000e+00) (9.85287096e-01,0.00000000e+00) (-8.97336119e-03,0.00000000e+00) (9.85287096e-01,0.00000000e+00) (-8.97336119e-03,0.00000000e+00) (9.85287096e-01,0.00000000e+00) (-8.97336119e-03,0.00000000e+00) (9.85287096e-01,0.00000000e+00) (9.98293589e-01,0.00000000e+00) (9.98293589e-01,0.00000000e+00) (9.98293589e-01,0.00000000e+00) (9.98293589e-01,0.00000000e+00) (9.98293589e-01,0.00000000e+00) (9.98293589e-01,0.00000000e+00) (9.98293589e-01,0.00000000e+00) (9.98293589e-01,0.00000000e+00) (9.98293589e-01,0.00000000e+00) (9.98293589e-01,0.00000000e+00) + 0 2 1 3 0 2 1 3 4 10 5 11 6 12 7 13 8 14 9 15 4 10 5 11 6 12 7 13 8 14 9 15 16 17 18 19 20 21 22 23 24 25 + 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 33 34 35 36 37 38 39 40 41 42 diff --git a/tests/integrate/207_NO_KP_OHS_SPIN4/result.ref b/tests/integrate/207_NO_KP_OHS_SPIN4/result.ref index 3d2a554e2d..c86727ddb1 100644 --- a/tests/integrate/207_NO_KP_OHS_SPIN4/result.ref +++ b/tests/integrate/207_NO_KP_OHS_SPIN4/result.ref @@ -1,7 +1,7 @@ etotref -145.7968134044029 etotperatomref -145.7968134044 -CompareH_pass 0 -CompareS_pass 0 -CompareSR_pass 0 +CompareH_pass 1 +CompareS_pass 1 +CompareSR_pass 1 ComparerR_pass 0 totaltimeref 1.5738 diff --git a/tests/integrate/207_NO_KP_OS/refSR.csr b/tests/integrate/207_NO_KP_OS/refSR.csr index d55635455a..8e41066f8c 100644 --- a/tests/integrate/207_NO_KP_OS/refSR.csr +++ b/tests/integrate/207_NO_KP_OS/refSR.csr @@ -2,326 +2,326 @@ STEP: 0 Matrix Dimension of S(R): 112 Matrix number of S(R): 81 -2 -1 -1 983 - 1.70508165e-05 -7.44816574e-06 -4.35370165e-05 2.93163890e-04 -7.62326100e-08 2.28697830e-07 1.52465220e-07 -6.67853704e-06 2.00356111e-05 1.33570741e-05 -6.16627501e-05 -5.82561906e-05 -3.88374604e-05 4.85468255e-05 1.16512381e-04 1.70508165e-05 -7.44816574e-06 -4.35370165e-05 2.93163890e-04 -1.52465220e-07 2.28697830e-07 7.62326100e-08 -1.33570741e-05 2.00356111e-05 6.67853704e-06 -1.12114091e-05 -1.16512381e-04 -3.88374604e-05 7.76749207e-05 5.82561906e-05 -2.50784851e-05 -5.32192458e-04 -2.18003029e-05 6.54009087e-05 2.18003029e-05 -2.76628140e-04 8.29884420e-04 2.76628140e-04 -2.54732967e-04 -3.30907831e-04 -1.10302610e-04 4.41210441e-04 3.30907831e-04 -7.44816574e-06 3.19745024e-06 1.93557008e-05 -1.23098507e-04 3.38466772e-08 -1.01540031e-07 -6.76933543e-08 2.81166422e-06 -8.43499266e-06 -5.62332844e-06 2.61696643e-05 2.47239208e-05 1.64826139e-05 -2.06032673e-05 -4.94478416e-05 -7.44816574e-06 3.19745024e-06 1.93557008e-05 -1.23098507e-04 6.76933543e-08 -1.01540031e-07 -3.38466772e-08 5.62332844e-06 -8.43499266e-06 -2.81166422e-06 4.75812077e-06 4.94478416e-05 1.64826139e-05 -3.29652277e-05 -2.47239208e-05 9.53389382e-06 2.02827817e-04 8.34877820e-06 -2.50463346e-05 -8.34877820e-06 1.05762935e-04 -3.17288805e-04 -1.05762935e-04 9.65793637e-05 1.25460274e-04 4.18200912e-05 -1.67280365e-04 -1.25460274e-04 -4.35370165e-05 1.93557008e-05 1.09266283e-04 -7.77636373e-04 1.90608492e-07 -5.71825475e-07 -3.81216984e-07 1.76986873e-05 -5.30960619e-05 -3.53973746e-05 1.61924605e-04 1.52979078e-04 1.01986052e-04 -1.27482565e-04 -3.05958155e-04 -4.35370165e-05 1.93557008e-05 1.09266283e-04 -7.77636373e-04 3.81216984e-07 -5.71825475e-07 -1.90608492e-07 3.53973746e-05 -5.30960619e-05 -1.76986873e-05 2.94408372e-05 3.05958155e-04 1.01986052e-04 -2.03972103e-04 -1.52979078e-04 8.67937993e-05 1.83939682e-03 7.42902920e-05 -2.22870876e-04 -7.42902920e-05 9.47882689e-04 -2.84364807e-03 -9.47882689e-04 8.86837554e-04 1.15203578e-03 3.84011925e-04 -1.53604770e-03 -1.15203578e-03 2.93163890e-04 -1.23098507e-04 -7.77636373e-04 4.60630028e-03 -1.36357221e-06 4.09071664e-06 2.72714442e-06 -1.05421184e-04 3.16263553e-04 2.10842369e-04 -9.93245128e-04 -9.38373287e-04 -6.25582191e-04 7.81977739e-04 1.87674657e-03 2.93163890e-04 -1.23098507e-04 -7.77636373e-04 4.60630028e-03 -2.72714442e-06 4.09071664e-06 1.36357221e-06 -2.10842369e-04 3.16263553e-04 1.05421184e-04 -1.80590023e-04 -1.87674657e-03 -6.25582191e-04 1.25116438e-03 9.38373287e-04 -1.70868863e-04 -3.91949504e-03 -1.69920116e-04 5.09760348e-04 1.69920116e-04 -2.12273015e-03 6.36819045e-03 2.12273015e-03 -1.72924839e-03 -2.24635955e-03 -7.48786516e-04 2.99514606e-03 2.24635955e-03 7.62326100e-08 -3.38466772e-08 -1.90608492e-07 1.36357221e-06 -2.97714517e-10 1.02867190e-09 6.85781270e-10 -2.60722471e-08 9.36218372e-08 6.24145581e-08 -3.07119834e-07 -2.31349612e-07 -1.54233075e-07 2.28726743e-07 5.48944184e-07 1.52465220e-07 -6.76933543e-08 -3.81216984e-07 2.72714442e-06 -1.32638642e-09 2.05734381e-09 6.85781270e-10 -1.19694084e-07 1.87243674e-07 6.24145581e-08 -1.38840058e-07 -1.05476589e-06 -3.51588629e-07 7.31925579e-07 5.48944184e-07 -3.76914578e-08 -9.24806134e-07 -1.98066740e-08 1.31745994e-07 4.39153312e-08 -2.37677994e-07 1.63943520e-06 5.46478401e-07 -5.80959023e-07 -2.04608820e-07 -6.82029401e-08 7.61770950e-07 5.71328213e-07 -2.28697830e-07 1.01540031e-07 5.71825475e-07 -4.09071664e-06 1.02867190e-09 -3.04083960e-09 -2.05734381e-09 9.36218372e-08 -2.75730480e-07 -1.87243674e-07 8.46669174e-07 8.09042116e-07 5.48944184e-07 -6.43057750e-07 -1.61808423e-06 -2.28697830e-07 1.01540031e-07 5.71825475e-07 -4.09071664e-06 2.05734381e-09 -3.04083960e-09 -1.02867190e-09 1.87243674e-07 -2.75730480e-07 -9.36218372e-08 1.33569761e-07 1.61808423e-06 5.48944184e-07 -1.05476589e-06 -8.09042116e-07 1.13074373e-07 2.77441840e-06 1.31745994e-07 -3.71129324e-07 -1.31745994e-07 1.63943520e-06 -4.60950520e-06 -1.63943520e-06 1.10770045e-06 1.59174484e-06 5.71328213e-07 -1.91859346e-06 -1.59174484e-06 -1.52465220e-07 6.76933543e-08 3.81216984e-07 -2.72714442e-06 6.85781270e-10 -2.05734381e-09 -1.32638642e-09 6.24145581e-08 -1.87243674e-07 -1.19694084e-07 5.64446116e-07 5.48944184e-07 3.51588629e-07 -4.86201807e-07 -1.05476589e-06 -7.62326100e-08 3.38466772e-08 1.90608492e-07 -1.36357221e-06 6.85781270e-10 -1.02867190e-09 -2.97714517e-10 6.24145581e-08 -9.36218372e-08 -2.60722471e-08 4.45232536e-08 5.48944184e-07 1.54233075e-07 -3.80336950e-07 -2.31349612e-07 3.76914578e-08 9.24806134e-07 4.39153312e-08 -1.31745994e-07 -1.98066740e-08 5.46478401e-07 -1.63943520e-06 -2.37677994e-07 3.69233483e-07 5.71328213e-07 6.82029401e-08 -8.84010748e-07 -2.04608820e-07 6.67853704e-06 -2.81166422e-06 -1.76986873e-05 1.05421184e-04 -2.60722471e-08 9.36218372e-08 6.24145581e-08 -1.94976969e-06 7.36115665e-06 4.90743777e-06 -2.50282641e-05 -1.77473467e-05 -1.18315645e-05 1.83939298e-05 4.41454316e-05 1.33570741e-05 -5.62332844e-06 -3.53973746e-05 2.10842369e-04 -1.19694084e-07 1.87243674e-07 6.24145581e-08 -9.31092635e-06 1.47223133e-05 4.90743777e-06 -1.18254630e-05 -8.39654941e-05 -2.79884980e-05 5.88605755e-05 4.41454316e-05 -7.29849970e-06 -1.56555204e-04 -3.76700256e-06 2.05347330e-05 6.84491099e-06 -4.69784199e-05 2.58677934e-04 8.62259780e-05 -1.00149269e-04 -5.50594058e-05 -1.83531353e-05 1.40113262e-04 1.05084946e-04 -2.00356111e-05 8.43499266e-06 5.30960619e-05 -3.16263553e-04 9.36218372e-08 -2.75730480e-07 -1.87243674e-07 7.36115665e-06 -2.15795208e-05 -1.47223133e-05 6.75930333e-05 6.47763577e-05 4.41454316e-05 -5.08564204e-05 -1.29552715e-04 -2.00356111e-05 8.43499266e-06 5.30960619e-05 -3.16263553e-04 1.87243674e-07 -2.75730480e-07 -9.36218372e-08 1.47223133e-05 -2.15795208e-05 -7.36115665e-06 1.02464354e-05 1.29552715e-04 4.41454316e-05 -8.39654941e-05 -6.47763577e-05 2.18954991e-05 4.69665612e-04 2.05347330e-05 -5.85262904e-05 -2.05347330e-05 2.58677934e-04 -7.36786244e-04 -2.58677934e-04 2.13801029e-04 2.98579659e-04 1.05084946e-04 -3.70314244e-04 -2.98579659e-04 -1.33570741e-05 5.62332844e-06 3.53973746e-05 -2.10842369e-04 6.24145581e-08 -1.87243674e-07 -1.19694084e-07 4.90743777e-06 -1.47223133e-05 -9.31092635e-06 4.50620222e-05 4.41454316e-05 2.79884980e-05 -3.96714391e-05 -8.39654941e-05 -6.67853704e-06 2.81166422e-06 1.76986873e-05 -1.05421184e-04 6.24145581e-08 -9.36218372e-08 -2.60722471e-08 4.90743777e-06 -7.36115665e-06 -1.94976969e-06 3.41547846e-06 4.41454316e-05 1.18315645e-05 -3.08720775e-05 -1.77473467e-05 7.29849970e-06 1.56555204e-04 6.84491099e-06 -2.05347330e-05 -3.76700256e-06 8.62259780e-05 -2.58677934e-04 -4.69784199e-05 7.12670096e-05 1.05084946e-04 1.83531353e-05 -1.56788442e-04 -5.50594058e-05 -6.16627501e-05 2.61696643e-05 1.61924605e-04 -9.93245128e-04 3.07119834e-07 -8.46669174e-07 -5.64446116e-07 2.50282641e-05 -6.75930333e-05 -4.50620222e-05 2.01869689e-04 2.19596316e-04 1.46397544e-04 -1.65010918e-04 -3.96026203e-04 -1.12114091e-05 4.75812077e-06 2.94408372e-05 -1.80590023e-04 1.38840058e-07 -1.33569761e-07 -4.45232536e-08 1.18254630e-05 -1.02464354e-05 -3.41547846e-06 -2.79814641e-05 9.16258685e-05 3.05419562e-05 -3.23062925e-05 -2.42297194e-05 3.36188388e-05 7.81415197e-04 4.65877483e-05 -9.88750448e-05 -3.29583483e-05 5.85441890e-04 -1.23355143e-03 -4.11183810e-04 2.49622950e-04 6.33059889e-04 2.11019963e-04 -5.47864585e-04 -4.10898439e-04 -5.82561906e-05 2.47239208e-05 1.52979078e-04 -9.38373287e-04 2.31349612e-07 -8.09042116e-07 -5.48944184e-07 1.77473467e-05 -6.47763577e-05 -4.41454316e-05 2.19596316e-04 1.59715906e-04 1.08856360e-04 -1.54762062e-04 -3.93028146e-04 -1.16512381e-04 4.94478416e-05 3.05958155e-04 -1.87674657e-03 1.05476589e-06 -1.61808423e-06 -5.48944184e-07 8.39654941e-05 -1.29552715e-04 -4.41454316e-05 9.16258685e-05 7.49258124e-04 2.55095945e-04 -5.10191889e-04 -3.93028146e-04 4.36721527e-05 1.01508812e-03 2.51090403e-05 -1.38278623e-04 -4.87158536e-05 3.07775551e-04 -1.72819025e-03 -6.09599400e-04 6.33059889e-04 3.17443446e-04 1.13791757e-04 -8.39961946e-04 -6.83415198e-04 -3.88374604e-05 1.64826139e-05 1.01986052e-04 -6.25582191e-04 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13 14 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15 30 45 60 75 90 105 120 135 150 165 180 195 210 225 240 255 270 285 300 315 330 345 360 375 390 405 420 435 450 450 450 450 450 450 450 450 450 450 450 450 450 450 491 532 573 614 655 696 737 778 819 860 901 942 983 983 983 983 983 983 983 983 983 983 983 983 983 983 983 983 983 983 983 983 983 983 983 983 983 983 983 diff --git a/tests/integrate/207_NO_KP_OS/result.ref b/tests/integrate/207_NO_KP_OS/result.ref index aced496e78..1cbbe9a475 100644 --- a/tests/integrate/207_NO_KP_OS/result.ref +++ b/tests/integrate/207_NO_KP_OS/result.ref @@ -1,2 +1,2 @@ -CompareS_pass 0 +CompareS_pass 1 totaltimeref diff --git a/tests/integrate/207_NO_KP_OTdH/data-TR-sparse_SPIN0.csr.ref b/tests/integrate/207_NO_KP_OTdH/data-TR-sparse_SPIN0.csr.ref index 1c241cae74..fe394463c3 100644 --- a/tests/integrate/207_NO_KP_OTdH/data-TR-sparse_SPIN0.csr.ref +++ b/tests/integrate/207_NO_KP_OTdH/data-TR-sparse_SPIN0.csr.ref @@ -2,6 +2,6 @@ STEP: 0 Matrix Dimension of T(R): 13 Matrix number of T(R): 1 0 0 0 21 - 8.82323765e-01 7.93788723e-01 7.93788723e-01 1.40432016e+00 2.64658925e+00 2.38348275e+00 2.64658925e+00 2.38348275e+00 2.64658925e+00 2.38348275e+00 2.38348275e+00 3.82624607e+00 2.38348275e+00 3.82624607e+00 2.38348275e+00 3.82624607e+00 3.31118155e+00 3.31118155e+00 3.31118155e+00 3.31118155e+00 3.31118155e+00 + 8.56855431e-01 7.66236360e-01 7.66236360e-01 1.36164467e+00 2.49406996e+00 2.14590224e+00 2.49406996e+00 2.14590224e+00 2.49406996e+00 2.14590224e+00 2.14590224e+00 3.41563510e+00 2.14590224e+00 3.41563510e+00 2.14590224e+00 3.41563510e+00 3.26613101e+00 3.26613101e+00 3.26613101e+00 3.26613101e+00 3.26613101e+00 0 1 0 1 2 5 3 6 4 7 2 5 3 6 4 7 8 9 10 11 12 0 2 4 6 8 10 12 14 16 17 18 19 20 21 diff --git a/tests/integrate/207_NO_KP_OTdH/data-dHRx-sparse_SPIN0.csr.ref b/tests/integrate/207_NO_KP_OTdH/data-dHRx-sparse_SPIN0.csr.ref index 1a624c49e9..624275c99e 100644 --- a/tests/integrate/207_NO_KP_OTdH/data-dHRx-sparse_SPIN0.csr.ref +++ b/tests/integrate/207_NO_KP_OTdH/data-dHRx-sparse_SPIN0.csr.ref @@ -2,6 +2,6 @@ STEP: 0 Matrix Dimension of dHx(R): 13 Matrix number of dHx(R): 1 0 0 0 24 - 2.82799207e-01 -6.00238827e-01 -1.35443791e-04 -1.12410170e+00 3.00536126e+00 -2.52005665e+00 -4.98955431e-01 -1.73514613e+00 3.00536126e+00 3.00536126e+00 3.66496850e+00 -1.91029004e+00 6.63825737e-01 -2.11597055e+00 3.66496850e+00 3.66496850e+00 1.52701862e+00 1.84783801e+00 -2.64487383e+00 -3.20054932e+00 -2.64487383e+00 -3.20054932e+00 -2.64487383e+00 -3.20054932e+00 + 3.93700403e-01 -4.05121764e-01 1.06237111e-01 -9.63909066e-01 2.81486370e+00 -2.63050263e+00 -8.21816236e-01 -1.62516232e+00 2.81486370e+00 2.81486370e+00 3.36060165e+00 -2.02943594e+00 2.35563976e-01 -1.94024427e+00 3.36060165e+00 3.36060165e+00 1.48264022e+00 1.77063381e+00 -2.56800818e+00 -3.06682773e+00 -2.56800818e+00 -3.06682773e+00 -2.56800818e+00 -3.06682773e+00 3 6 3 6 9 0 1 8 11 12 9 0 1 8 11 12 3 6 2 5 3 6 4 7 0 2 4 5 9 10 11 15 16 18 20 20 22 24 diff --git a/tests/integrate/207_NO_KP_OTdH/data-dHRy-sparse_SPIN0.csr.ref b/tests/integrate/207_NO_KP_OTdH/data-dHRy-sparse_SPIN0.csr.ref index 1dc059da78..157f30672f 100644 --- a/tests/integrate/207_NO_KP_OTdH/data-dHRy-sparse_SPIN0.csr.ref +++ b/tests/integrate/207_NO_KP_OTdH/data-dHRy-sparse_SPIN0.csr.ref @@ -2,6 +2,6 @@ STEP: 0 Matrix Dimension of dHy(R): 13 Matrix number of dHy(R): 1 0 0 0 24 - 2.82799207e-01 -6.00238827e-01 -1.35443791e-04 -1.12410170e+00 3.00536126e+00 3.00536126e+00 -2.52005665e+00 -4.98955431e-01 -1.73514613e+00 -3.00536126e+00 3.66496850e+00 3.66496850e+00 -1.91029004e+00 6.63825737e-01 -2.11597055e+00 -3.66496850e+00 1.52701862e+00 1.84783801e+00 -2.64487383e+00 -3.20054932e+00 2.64487383e+00 3.20054932e+00 -2.64487383e+00 -3.20054932e+00 + 3.93700403e-01 -4.05121764e-01 1.06237111e-01 -9.63909066e-01 2.81486370e+00 2.81486370e+00 -2.63050263e+00 -8.21816236e-01 -1.62516232e+00 -2.81486370e+00 3.36060165e+00 3.36060165e+00 -2.02943594e+00 2.35563976e-01 -1.94024427e+00 -3.36060165e+00 1.48264022e+00 1.77063381e+00 -2.56800818e+00 -3.06682773e+00 2.56800818e+00 3.06682773e+00 -2.56800818e+00 -3.06682773e+00 4 7 4 7 10 12 0 1 8 11 10 12 0 1 8 11 4 7 2 5 4 7 3 6 0 2 4 5 6 10 11 12 16 18 18 20 22 24 diff --git a/tests/integrate/207_NO_KP_OTdH/data-dHRz-sparse_SPIN0.csr.ref b/tests/integrate/207_NO_KP_OTdH/data-dHRz-sparse_SPIN0.csr.ref index ccfe6e9963..2e6feb4914 100644 --- a/tests/integrate/207_NO_KP_OTdH/data-dHRz-sparse_SPIN0.csr.ref +++ b/tests/integrate/207_NO_KP_OTdH/data-dHRz-sparse_SPIN0.csr.ref @@ -2,6 +2,6 @@ STEP: 0 Matrix Dimension of dHz(R): 13 Matrix number of dHz(R): 1 0 0 0 20 - -2.82799207e-01 6.00238827e-01 1.35443791e-04 1.12410170e+00 2.52005665e+00 4.98955431e-01 -3.47029226e+00 -3.00536126e+00 -3.00536126e+00 1.91029004e+00 -6.63825737e-01 -4.23194110e+00 -3.66496850e+00 -3.66496850e+00 3.05403724e+00 3.69567602e+00 2.64487383e+00 3.20054932e+00 2.64487383e+00 3.20054932e+00 + -3.93700403e-01 4.05121764e-01 -1.06237111e-01 9.63909066e-01 2.63050263e+00 8.21816236e-01 -3.25032463e+00 -2.81486370e+00 -2.81486370e+00 2.02943594e+00 -2.35563976e-01 -3.88048853e+00 -3.36060165e+00 -3.36060165e+00 2.96528043e+00 3.54126763e+00 2.56800818e+00 3.06682773e+00 2.56800818e+00 3.06682773e+00 2 5 2 5 0 1 8 9 10 0 1 8 9 10 2 5 3 6 4 7 0 2 4 7 8 9 12 13 14 16 18 20 20 20 diff --git a/tests/integrate/207_NO_KP_OTdH/result.ref b/tests/integrate/207_NO_KP_OTdH/result.ref index 1998f60412..b0725d9634 100644 --- a/tests/integrate/207_NO_KP_OTdH/result.ref +++ b/tests/integrate/207_NO_KP_OTdH/result.ref @@ -1,7 +1,7 @@ etotref -145.7968108686881 etotperatomref -145.7968108687 -ComparerTR_pass 0 -ComparerdHRx_pass 0 -ComparerdHRy_pass 0 -ComparerdHRz_pass 0 +ComparerTR_pass 1 +ComparerdHRx_pass 1 +ComparerdHRy_pass 1 +ComparerdHRz_pass 1 totaltimeref 0.39079 diff --git a/tests/integrate/207_NO_OK/SPIN1_CHG.cube.ref b/tests/integrate/207_NO_OK/SPIN1_CHG.cube.ref index 97f7863ee8..b7e14f4886 100644 --- a/tests/integrate/207_NO_OK/SPIN1_CHG.cube.ref +++ b/tests/integrate/207_NO_OK/SPIN1_CHG.cube.ref @@ -1,683 +1,683 @@ Cubefile created from ABACUS SCF calculation. The inner loop is z index, followed by y index, x index in turn. -1 (nspin) 0.644033 (fermi energy, in Ry) +1 (nspin) 0.630421 (fermi energy, in Ry) 2 0.0 0.0 0.0 15 0.340000 0.340000 0.000000 15 0.340000 0.000000 0.340000 15 0.000000 0.340000 0.340000 14 4 0.000000 0.000000 0.000000 14 4 2.550000 2.550000 2.550000 - 2.511e-03 1.824e-02 5.185e-02 6.777e-02 6.109e-02 4.496e-02 - 3.013e-02 2.140e-02 2.140e-02 3.013e-02 4.496e-02 6.109e-02 - 6.777e-02 5.185e-02 1.824e-02 - 1.824e-02 6.194e-02 9.277e-02 9.268e-02 7.503e-02 5.407e-02 - 3.750e-02 3.084e-02 3.750e-02 5.407e-02 7.503e-02 9.268e-02 - 9.277e-02 6.194e-02 1.824e-02 - 5.185e-02 9.277e-02 1.077e-01 9.861e-02 7.874e-02 5.687e-02 - 4.149e-02 4.149e-02 5.687e-02 7.874e-02 9.861e-02 1.077e-01 - 9.277e-02 5.185e-02 2.392e-02 - 6.777e-02 9.268e-02 9.861e-02 9.038e-02 7.202e-02 5.019e-02 - 3.965e-02 5.019e-02 7.202e-02 9.038e-02 9.861e-02 9.268e-02 - 6.777e-02 4.007e-02 4.007e-02 - 6.109e-02 7.503e-02 7.874e-02 7.202e-02 5.340e-02 3.517e-02 - 3.517e-02 5.340e-02 7.202e-02 7.874e-02 7.503e-02 6.109e-02 - 4.205e-02 3.244e-02 4.205e-02 - 4.496e-02 5.407e-02 5.687e-02 5.019e-02 3.517e-02 2.639e-02 - 3.517e-02 5.019e-02 5.687e-02 5.407e-02 4.496e-02 3.255e-02 - 2.347e-02 2.347e-02 3.255e-02 - 3.013e-02 3.750e-02 4.149e-02 3.965e-02 3.517e-02 3.517e-02 - 3.965e-02 4.149e-02 3.750e-02 3.013e-02 2.182e-02 1.523e-02 - 1.264e-02 1.523e-02 2.182e-02 - 2.140e-02 3.084e-02 4.149e-02 5.019e-02 5.340e-02 5.019e-02 - 4.149e-02 3.084e-02 2.140e-02 1.445e-02 9.636e-03 7.208e-03 - 7.208e-03 9.636e-03 1.445e-02 - 2.140e-02 3.750e-02 5.687e-02 7.202e-02 7.202e-02 5.687e-02 - 3.750e-02 2.140e-02 1.179e-02 6.907e-03 4.700e-03 4.099e-03 - 4.700e-03 6.907e-03 1.179e-02 - 3.013e-02 5.407e-02 7.874e-02 9.038e-02 7.874e-02 5.407e-02 - 3.013e-02 1.445e-02 6.907e-03 4.025e-03 3.161e-03 3.161e-03 - 4.025e-03 6.907e-03 1.445e-02 - 4.496e-02 7.503e-02 9.861e-02 9.861e-02 7.503e-02 4.496e-02 - 2.182e-02 9.636e-03 4.700e-03 3.161e-03 2.848e-03 3.161e-03 - 4.700e-03 9.636e-03 2.182e-02 - 6.109e-02 9.268e-02 1.077e-01 9.268e-02 6.109e-02 3.255e-02 - 1.523e-02 7.208e-03 4.099e-03 3.161e-03 3.161e-03 4.099e-03 - 7.208e-03 1.523e-02 3.255e-02 - 6.777e-02 9.277e-02 9.277e-02 6.777e-02 4.205e-02 2.347e-02 - 1.264e-02 7.208e-03 4.700e-03 4.025e-03 4.700e-03 7.208e-03 - 1.264e-02 2.347e-02 4.205e-02 - 5.185e-02 6.194e-02 5.185e-02 4.007e-02 3.244e-02 2.347e-02 - 1.523e-02 9.636e-03 6.907e-03 6.907e-03 9.636e-03 1.523e-02 - 2.347e-02 3.244e-02 4.007e-02 - 1.824e-02 1.824e-02 2.392e-02 4.007e-02 4.205e-02 3.255e-02 - 2.182e-02 1.445e-02 1.179e-02 1.445e-02 2.182e-02 3.255e-02 - 4.205e-02 4.007e-02 2.392e-02 - 1.824e-02 6.194e-02 9.277e-02 9.268e-02 7.503e-02 5.407e-02 - 3.750e-02 3.084e-02 3.750e-02 5.407e-02 7.503e-02 9.268e-02 - 9.277e-02 6.194e-02 1.824e-02 - 6.194e-02 1.075e-01 1.242e-01 1.128e-01 9.101e-02 6.610e-02 - 4.772e-02 4.772e-02 6.610e-02 9.101e-02 1.128e-01 1.242e-01 - 1.075e-01 6.194e-02 2.857e-02 - 9.277e-02 1.242e-01 1.311e-01 1.188e-01 9.562e-02 6.682e-02 - 5.234e-02 6.682e-02 9.562e-02 1.188e-01 1.311e-01 1.242e-01 - 9.277e-02 5.272e-02 5.272e-02 - 9.268e-02 1.128e-01 1.188e-01 1.093e-01 8.147e-02 5.147e-02 - 5.147e-02 8.147e-02 1.093e-01 1.188e-01 1.128e-01 9.268e-02 - 6.359e-02 4.810e-02 6.359e-02 - 7.503e-02 9.101e-02 9.562e-02 8.147e-02 4.916e-02 2.974e-02 - 4.916e-02 8.147e-02 9.562e-02 9.101e-02 7.503e-02 5.455e-02 - 3.923e-02 3.923e-02 5.455e-02 - 5.407e-02 6.610e-02 6.682e-02 5.147e-02 2.974e-02 2.974e-02 - 5.147e-02 6.682e-02 6.610e-02 5.407e-02 3.967e-02 2.757e-02 - 2.272e-02 2.757e-02 3.967e-02 - 3.750e-02 4.772e-02 5.234e-02 5.147e-02 4.916e-02 5.147e-02 - 5.234e-02 4.772e-02 3.750e-02 2.653e-02 1.795e-02 1.312e-02 - 1.312e-02 1.795e-02 2.653e-02 - 3.084e-02 4.772e-02 6.682e-02 8.147e-02 8.147e-02 6.682e-02 - 4.772e-02 3.084e-02 1.895e-02 1.184e-02 7.950e-03 6.755e-03 - 7.950e-03 1.184e-02 1.895e-02 - 3.750e-02 6.610e-02 9.562e-02 1.093e-01 9.562e-02 6.610e-02 - 3.750e-02 1.895e-02 9.768e-03 5.832e-03 4.402e-03 4.402e-03 - 5.832e-03 9.768e-03 1.895e-02 - 5.407e-02 9.101e-02 1.188e-01 1.188e-01 9.101e-02 5.407e-02 - 2.653e-02 1.184e-02 5.832e-03 3.833e-03 3.410e-03 3.833e-03 - 5.832e-03 1.184e-02 2.653e-02 - 7.503e-02 1.128e-01 1.311e-01 1.128e-01 7.503e-02 3.967e-02 - 1.795e-02 7.950e-03 4.402e-03 3.410e-03 3.410e-03 4.402e-03 - 7.950e-03 1.795e-02 3.967e-02 - 9.268e-02 1.242e-01 1.242e-01 9.268e-02 5.455e-02 2.757e-02 - 1.312e-02 6.755e-03 4.402e-03 3.833e-03 4.402e-03 6.755e-03 - 1.312e-02 2.757e-02 5.455e-02 - 9.277e-02 1.075e-01 9.277e-02 6.359e-02 3.923e-02 2.272e-02 - 1.312e-02 7.950e-03 5.832e-03 5.832e-03 7.950e-03 1.312e-02 - 2.272e-02 3.923e-02 6.359e-02 - 6.194e-02 6.194e-02 5.272e-02 4.810e-02 3.923e-02 2.757e-02 - 1.795e-02 1.184e-02 9.768e-03 1.184e-02 1.795e-02 2.757e-02 - 3.923e-02 4.810e-02 5.272e-02 - 1.824e-02 2.857e-02 5.272e-02 6.359e-02 5.455e-02 3.967e-02 - 2.653e-02 1.895e-02 1.895e-02 2.653e-02 3.967e-02 5.455e-02 - 6.359e-02 5.272e-02 2.857e-02 - 5.185e-02 9.277e-02 1.077e-01 9.861e-02 7.874e-02 5.687e-02 - 4.149e-02 4.149e-02 5.687e-02 7.874e-02 9.861e-02 1.077e-01 - 9.277e-02 5.185e-02 2.392e-02 - 9.277e-02 1.242e-01 1.311e-01 1.188e-01 9.562e-02 6.682e-02 - 5.234e-02 6.682e-02 9.562e-02 1.188e-01 1.311e-01 1.242e-01 - 9.277e-02 5.272e-02 5.272e-02 - 1.077e-01 1.311e-01 1.384e-01 1.269e-01 9.487e-02 5.924e-02 - 5.924e-02 9.487e-02 1.269e-01 1.384e-01 1.311e-01 1.077e-01 - 7.321e-02 5.525e-02 7.321e-02 - 9.861e-02 1.188e-01 1.269e-01 1.094e-01 6.638e-02 3.678e-02 - 6.638e-02 1.094e-01 1.269e-01 1.188e-01 9.861e-02 7.273e-02 - 5.204e-02 5.204e-02 7.273e-02 - 7.874e-02 9.562e-02 9.487e-02 6.638e-02 2.424e-02 2.424e-02 - 6.638e-02 9.487e-02 9.562e-02 7.874e-02 5.829e-02 4.066e-02 - 3.364e-02 4.066e-02 5.829e-02 - 5.687e-02 6.682e-02 5.924e-02 3.678e-02 2.424e-02 3.678e-02 - 5.924e-02 6.682e-02 5.687e-02 4.213e-02 2.859e-02 2.065e-02 - 2.065e-02 2.859e-02 4.213e-02 - 4.149e-02 5.234e-02 5.924e-02 6.638e-02 6.638e-02 5.924e-02 - 5.234e-02 4.149e-02 2.898e-02 1.892e-02 1.265e-02 1.050e-02 - 1.265e-02 1.892e-02 2.898e-02 - 4.149e-02 6.682e-02 9.487e-02 1.094e-01 9.487e-02 6.682e-02 - 4.149e-02 2.401e-02 1.370e-02 8.411e-03 6.183e-03 6.183e-03 - 8.411e-03 1.370e-02 2.401e-02 - 5.687e-02 9.562e-02 1.269e-01 1.269e-01 9.562e-02 5.687e-02 - 2.898e-02 1.370e-02 7.112e-03 4.615e-03 4.017e-03 4.615e-03 - 7.112e-03 1.370e-02 2.898e-02 - 7.874e-02 1.188e-01 1.384e-01 1.188e-01 7.874e-02 4.213e-02 - 1.892e-02 8.411e-03 4.615e-03 3.559e-03 3.559e-03 4.615e-03 - 8.411e-03 1.892e-02 4.213e-02 - 9.861e-02 1.311e-01 1.311e-01 9.861e-02 5.829e-02 2.859e-02 - 1.265e-02 6.183e-03 4.017e-03 3.559e-03 4.017e-03 6.183e-03 - 1.265e-02 2.859e-02 5.829e-02 - 1.077e-01 1.242e-01 1.077e-01 7.273e-02 4.066e-02 2.065e-02 - 1.050e-02 6.183e-03 4.615e-03 4.615e-03 6.183e-03 1.050e-02 - 2.065e-02 4.066e-02 7.273e-02 - 9.277e-02 9.277e-02 7.321e-02 5.204e-02 3.364e-02 2.065e-02 - 1.265e-02 8.411e-03 7.112e-03 8.411e-03 1.265e-02 2.065e-02 - 3.364e-02 5.204e-02 7.321e-02 - 5.185e-02 5.272e-02 5.525e-02 5.204e-02 4.066e-02 2.859e-02 - 1.892e-02 1.370e-02 1.370e-02 1.892e-02 2.859e-02 4.066e-02 - 5.204e-02 5.525e-02 5.272e-02 - 2.392e-02 5.272e-02 7.321e-02 7.273e-02 5.829e-02 4.213e-02 - 2.898e-02 2.401e-02 2.898e-02 4.213e-02 5.829e-02 7.273e-02 - 7.321e-02 5.272e-02 2.392e-02 - 6.777e-02 9.268e-02 9.861e-02 9.038e-02 7.202e-02 5.019e-02 - 3.965e-02 5.019e-02 7.202e-02 9.038e-02 9.861e-02 9.268e-02 - 6.777e-02 4.007e-02 4.007e-02 - 9.268e-02 1.128e-01 1.188e-01 1.093e-01 8.147e-02 5.147e-02 - 5.147e-02 8.147e-02 1.093e-01 1.188e-01 1.128e-01 9.268e-02 - 6.359e-02 4.810e-02 6.359e-02 - 9.861e-02 1.188e-01 1.269e-01 1.094e-01 6.638e-02 3.678e-02 - 6.638e-02 1.094e-01 1.269e-01 1.188e-01 9.861e-02 7.273e-02 - 5.204e-02 5.204e-02 7.273e-02 - 9.038e-02 1.093e-01 1.094e-01 7.723e-02 2.834e-02 2.834e-02 - 7.723e-02 1.094e-01 1.093e-01 9.038e-02 6.717e-02 4.690e-02 - 3.841e-02 4.690e-02 6.717e-02 - 7.202e-02 8.147e-02 6.638e-02 2.834e-02 6.079e-03 2.834e-02 - 6.638e-02 8.147e-02 7.202e-02 5.348e-02 3.637e-02 2.620e-02 - 2.620e-02 3.637e-02 5.348e-02 - 5.019e-02 5.147e-02 3.678e-02 2.834e-02 2.834e-02 3.678e-02 - 5.147e-02 5.019e-02 3.817e-02 2.583e-02 1.720e-02 1.407e-02 - 1.720e-02 2.583e-02 3.817e-02 - 3.965e-02 5.147e-02 6.638e-02 7.723e-02 6.638e-02 5.147e-02 - 3.965e-02 2.780e-02 1.791e-02 1.127e-02 8.102e-03 8.102e-03 - 1.127e-02 1.791e-02 2.780e-02 - 5.019e-02 8.147e-02 1.094e-01 1.094e-01 8.147e-02 5.019e-02 - 2.780e-02 1.479e-02 8.316e-03 5.415e-03 4.623e-03 5.415e-03 - 8.316e-03 1.479e-02 2.780e-02 - 7.202e-02 1.093e-01 1.269e-01 1.093e-01 7.202e-02 3.817e-02 - 1.791e-02 8.316e-03 4.687e-03 3.581e-03 3.581e-03 4.687e-03 - 8.316e-03 1.791e-02 3.817e-02 - 9.038e-02 1.188e-01 1.188e-01 9.038e-02 5.348e-02 2.583e-02 - 1.127e-02 5.415e-03 3.581e-03 3.198e-03 3.581e-03 5.415e-03 - 1.127e-02 2.583e-02 5.348e-02 - 9.861e-02 1.128e-01 9.861e-02 6.717e-02 3.637e-02 1.720e-02 - 8.102e-03 4.623e-03 3.581e-03 3.581e-03 4.623e-03 8.102e-03 - 1.720e-02 3.637e-02 6.717e-02 - 9.268e-02 9.268e-02 7.273e-02 4.690e-02 2.620e-02 1.407e-02 - 8.102e-03 5.415e-03 4.687e-03 5.415e-03 8.102e-03 1.407e-02 - 2.620e-02 4.690e-02 7.273e-02 - 6.777e-02 6.359e-02 5.204e-02 3.841e-02 2.620e-02 1.720e-02 - 1.127e-02 8.316e-03 8.316e-03 1.127e-02 1.720e-02 2.620e-02 - 3.841e-02 5.204e-02 6.359e-02 - 4.007e-02 4.810e-02 5.204e-02 4.690e-02 3.637e-02 2.583e-02 - 1.791e-02 1.479e-02 1.791e-02 2.583e-02 3.637e-02 4.690e-02 - 5.204e-02 4.810e-02 4.007e-02 - 4.007e-02 6.359e-02 7.273e-02 6.717e-02 5.348e-02 3.817e-02 - 2.780e-02 2.780e-02 3.817e-02 5.348e-02 6.717e-02 7.273e-02 - 6.359e-02 4.007e-02 2.575e-02 - 6.109e-02 7.503e-02 7.874e-02 7.202e-02 5.340e-02 3.517e-02 - 3.517e-02 5.340e-02 7.202e-02 7.874e-02 7.503e-02 6.109e-02 - 4.205e-02 3.244e-02 4.205e-02 - 7.503e-02 9.101e-02 9.562e-02 8.147e-02 4.916e-02 2.974e-02 - 4.916e-02 8.147e-02 9.562e-02 9.101e-02 7.503e-02 5.455e-02 - 3.923e-02 3.923e-02 5.455e-02 - 7.874e-02 9.562e-02 9.487e-02 6.638e-02 2.424e-02 2.424e-02 - 6.638e-02 9.487e-02 9.562e-02 7.874e-02 5.829e-02 4.066e-02 - 3.364e-02 4.066e-02 5.829e-02 - 7.202e-02 8.147e-02 6.638e-02 2.834e-02 6.079e-03 2.834e-02 - 6.638e-02 8.147e-02 7.202e-02 5.348e-02 3.637e-02 2.620e-02 - 2.620e-02 3.637e-02 5.348e-02 - 5.340e-02 4.916e-02 2.424e-02 6.079e-03 6.079e-03 2.424e-02 - 4.916e-02 5.340e-02 4.254e-02 2.919e-02 1.938e-02 1.586e-02 - 1.938e-02 2.919e-02 4.254e-02 - 3.517e-02 2.974e-02 2.424e-02 2.834e-02 2.424e-02 2.974e-02 - 3.517e-02 2.987e-02 2.075e-02 1.340e-02 9.462e-03 9.462e-03 - 1.340e-02 2.075e-02 2.987e-02 - 3.517e-02 4.916e-02 6.638e-02 6.638e-02 4.916e-02 3.517e-02 - 2.402e-02 1.520e-02 9.366e-03 6.160e-03 5.124e-03 6.160e-03 - 9.366e-03 1.520e-02 2.402e-02 - 5.340e-02 8.147e-02 9.487e-02 8.147e-02 5.340e-02 2.987e-02 - 1.520e-02 7.945e-03 4.685e-03 3.516e-03 3.516e-03 4.685e-03 - 7.945e-03 1.520e-02 2.987e-02 - 7.202e-02 9.562e-02 9.562e-02 7.202e-02 4.254e-02 2.075e-02 - 9.366e-03 4.685e-03 3.128e-03 2.806e-03 3.128e-03 4.685e-03 - 9.366e-03 2.075e-02 4.254e-02 - 7.874e-02 9.101e-02 7.874e-02 5.348e-02 2.919e-02 1.340e-02 - 6.160e-03 3.516e-03 2.806e-03 2.806e-03 3.516e-03 6.160e-03 - 1.340e-02 2.919e-02 5.348e-02 - 7.503e-02 7.503e-02 5.829e-02 3.637e-02 1.938e-02 9.462e-03 - 5.124e-03 3.516e-03 3.128e-03 3.516e-03 5.124e-03 9.462e-03 - 1.938e-02 3.637e-02 5.829e-02 - 6.109e-02 5.455e-02 4.066e-02 2.620e-02 1.586e-02 9.462e-03 - 6.160e-03 4.685e-03 4.685e-03 6.160e-03 9.462e-03 1.586e-02 - 2.620e-02 4.066e-02 5.455e-02 - 4.205e-02 3.923e-02 3.364e-02 2.620e-02 1.938e-02 1.340e-02 - 9.366e-03 7.945e-03 9.366e-03 1.340e-02 1.938e-02 2.620e-02 - 3.364e-02 3.923e-02 4.205e-02 - 3.244e-02 3.923e-02 4.066e-02 3.637e-02 2.919e-02 2.075e-02 - 1.520e-02 1.520e-02 2.075e-02 2.919e-02 3.637e-02 4.066e-02 - 3.923e-02 3.244e-02 2.820e-02 - 4.205e-02 5.455e-02 5.829e-02 5.348e-02 4.254e-02 2.987e-02 - 2.402e-02 2.987e-02 4.254e-02 5.348e-02 5.829e-02 5.455e-02 - 4.205e-02 2.820e-02 2.820e-02 - 4.496e-02 5.407e-02 5.687e-02 5.019e-02 3.517e-02 2.639e-02 - 3.517e-02 5.019e-02 5.687e-02 5.407e-02 4.496e-02 3.255e-02 - 2.347e-02 2.347e-02 3.255e-02 - 5.407e-02 6.610e-02 6.682e-02 5.147e-02 2.974e-02 2.974e-02 - 5.147e-02 6.682e-02 6.610e-02 5.407e-02 3.967e-02 2.757e-02 - 2.272e-02 2.757e-02 3.967e-02 - 5.687e-02 6.682e-02 5.924e-02 3.678e-02 2.424e-02 3.678e-02 - 5.924e-02 6.682e-02 5.687e-02 4.213e-02 2.859e-02 2.065e-02 - 2.065e-02 2.859e-02 4.213e-02 - 5.019e-02 5.147e-02 3.678e-02 2.834e-02 2.834e-02 3.678e-02 - 5.147e-02 5.019e-02 3.817e-02 2.583e-02 1.720e-02 1.407e-02 - 1.720e-02 2.583e-02 3.817e-02 - 3.517e-02 2.974e-02 2.424e-02 2.834e-02 2.424e-02 2.974e-02 - 3.517e-02 2.987e-02 2.075e-02 1.340e-02 9.462e-03 9.462e-03 - 1.340e-02 2.075e-02 2.987e-02 - 2.639e-02 2.974e-02 3.678e-02 3.678e-02 2.974e-02 2.639e-02 - 2.189e-02 1.506e-02 9.746e-03 6.238e-03 5.103e-03 6.238e-03 - 9.746e-03 1.506e-02 2.189e-02 - 3.517e-02 5.147e-02 5.924e-02 5.147e-02 3.517e-02 2.189e-02 - 1.272e-02 7.339e-03 4.549e-03 3.386e-03 3.386e-03 4.549e-03 - 7.339e-03 1.272e-02 2.189e-02 - 5.019e-02 6.682e-02 6.682e-02 5.019e-02 2.987e-02 1.506e-02 - 7.339e-03 3.980e-03 2.711e-03 2.404e-03 2.711e-03 3.980e-03 - 7.339e-03 1.506e-02 2.987e-02 - 5.687e-02 6.610e-02 5.687e-02 3.817e-02 2.075e-02 9.746e-03 - 4.549e-03 2.711e-03 2.197e-03 2.197e-03 2.711e-03 4.549e-03 - 9.746e-03 2.075e-02 3.817e-02 - 5.407e-02 5.407e-02 4.213e-02 2.583e-02 1.340e-02 6.238e-03 - 3.386e-03 2.404e-03 2.197e-03 2.404e-03 3.386e-03 6.238e-03 - 1.340e-02 2.583e-02 4.213e-02 - 4.496e-02 3.967e-02 2.859e-02 1.720e-02 9.462e-03 5.103e-03 - 3.386e-03 2.711e-03 2.711e-03 3.386e-03 5.103e-03 9.462e-03 - 1.720e-02 2.859e-02 3.967e-02 - 3.255e-02 2.757e-02 2.065e-02 1.407e-02 9.462e-03 6.238e-03 - 4.549e-03 3.980e-03 4.549e-03 6.238e-03 9.462e-03 1.407e-02 - 2.065e-02 2.757e-02 3.255e-02 - 2.347e-02 2.272e-02 2.065e-02 1.720e-02 1.340e-02 9.746e-03 - 7.339e-03 7.339e-03 9.746e-03 1.340e-02 1.720e-02 2.065e-02 - 2.272e-02 2.347e-02 2.327e-02 - 2.347e-02 2.757e-02 2.859e-02 2.583e-02 2.075e-02 1.506e-02 - 1.272e-02 1.506e-02 2.075e-02 2.583e-02 2.859e-02 2.757e-02 - 2.347e-02 1.916e-02 1.916e-02 - 3.255e-02 3.967e-02 4.213e-02 3.817e-02 2.987e-02 2.189e-02 - 2.189e-02 2.987e-02 3.817e-02 4.213e-02 3.967e-02 3.255e-02 - 2.327e-02 1.916e-02 2.327e-02 - 3.013e-02 3.750e-02 4.149e-02 3.965e-02 3.517e-02 3.517e-02 - 3.965e-02 4.149e-02 3.750e-02 3.013e-02 2.182e-02 1.523e-02 - 1.264e-02 1.523e-02 2.182e-02 - 3.750e-02 4.772e-02 5.234e-02 5.147e-02 4.916e-02 5.147e-02 - 5.234e-02 4.772e-02 3.750e-02 2.653e-02 1.795e-02 1.312e-02 - 1.312e-02 1.795e-02 2.653e-02 - 4.149e-02 5.234e-02 5.924e-02 6.638e-02 6.638e-02 5.924e-02 - 5.234e-02 4.149e-02 2.898e-02 1.892e-02 1.265e-02 1.050e-02 - 1.265e-02 1.892e-02 2.898e-02 - 3.965e-02 5.147e-02 6.638e-02 7.723e-02 6.638e-02 5.147e-02 - 3.965e-02 2.780e-02 1.791e-02 1.127e-02 8.102e-03 8.102e-03 - 1.127e-02 1.791e-02 2.780e-02 - 3.517e-02 4.916e-02 6.638e-02 6.638e-02 4.916e-02 3.517e-02 - 2.402e-02 1.520e-02 9.366e-03 6.160e-03 5.124e-03 6.160e-03 - 9.366e-03 1.520e-02 2.402e-02 - 3.517e-02 5.147e-02 5.924e-02 5.147e-02 3.517e-02 2.189e-02 - 1.272e-02 7.339e-03 4.549e-03 3.386e-03 3.386e-03 4.549e-03 - 7.339e-03 1.272e-02 2.189e-02 - 3.965e-02 5.234e-02 5.234e-02 3.965e-02 2.402e-02 1.272e-02 - 6.592e-03 3.710e-03 2.530e-03 2.234e-03 2.530e-03 3.710e-03 - 6.592e-03 1.272e-02 2.402e-02 - 4.149e-02 4.772e-02 4.149e-02 2.780e-02 1.520e-02 7.339e-03 - 3.710e-03 2.300e-03 1.872e-03 1.872e-03 2.300e-03 3.710e-03 - 7.339e-03 1.520e-02 2.780e-02 - 3.750e-02 3.750e-02 2.898e-02 1.791e-02 9.366e-03 4.549e-03 - 2.530e-03 1.872e-03 1.724e-03 1.872e-03 2.530e-03 4.549e-03 - 9.366e-03 1.791e-02 2.898e-02 - 3.013e-02 2.653e-02 1.892e-02 1.127e-02 6.160e-03 3.386e-03 - 2.234e-03 1.872e-03 1.872e-03 2.234e-03 3.386e-03 6.160e-03 - 1.127e-02 1.892e-02 2.653e-02 - 2.182e-02 1.795e-02 1.265e-02 8.102e-03 5.124e-03 3.386e-03 - 2.530e-03 2.300e-03 2.530e-03 3.386e-03 5.124e-03 8.102e-03 - 1.265e-02 1.795e-02 2.182e-02 - 1.523e-02 1.312e-02 1.050e-02 8.102e-03 6.160e-03 4.549e-03 - 3.710e-03 3.710e-03 4.549e-03 6.160e-03 8.102e-03 1.050e-02 - 1.312e-02 1.523e-02 1.600e-02 - 1.264e-02 1.312e-02 1.265e-02 1.127e-02 9.366e-03 7.339e-03 - 6.592e-03 7.339e-03 9.366e-03 1.127e-02 1.265e-02 1.312e-02 - 1.264e-02 1.184e-02 1.184e-02 - 1.523e-02 1.795e-02 1.892e-02 1.791e-02 1.520e-02 1.272e-02 - 1.272e-02 1.520e-02 1.791e-02 1.892e-02 1.795e-02 1.523e-02 - 1.184e-02 1.044e-02 1.184e-02 - 2.182e-02 2.653e-02 2.898e-02 2.780e-02 2.402e-02 2.189e-02 - 2.402e-02 2.780e-02 2.898e-02 2.653e-02 2.182e-02 1.600e-02 - 1.184e-02 1.184e-02 1.600e-02 - 2.140e-02 3.084e-02 4.149e-02 5.019e-02 5.340e-02 5.019e-02 - 4.149e-02 3.084e-02 2.140e-02 1.445e-02 9.636e-03 7.208e-03 - 7.208e-03 9.636e-03 1.445e-02 - 3.084e-02 4.772e-02 6.682e-02 8.147e-02 8.147e-02 6.682e-02 - 4.772e-02 3.084e-02 1.895e-02 1.184e-02 7.950e-03 6.755e-03 - 7.950e-03 1.184e-02 1.895e-02 - 4.149e-02 6.682e-02 9.487e-02 1.094e-01 9.487e-02 6.682e-02 - 4.149e-02 2.401e-02 1.370e-02 8.411e-03 6.183e-03 6.183e-03 - 8.411e-03 1.370e-02 2.401e-02 - 5.019e-02 8.147e-02 1.094e-01 1.094e-01 8.147e-02 5.019e-02 - 2.780e-02 1.479e-02 8.316e-03 5.415e-03 4.623e-03 5.415e-03 - 8.316e-03 1.479e-02 2.780e-02 - 5.340e-02 8.147e-02 9.487e-02 8.147e-02 5.340e-02 2.987e-02 - 1.520e-02 7.945e-03 4.685e-03 3.516e-03 3.516e-03 4.685e-03 - 7.945e-03 1.520e-02 2.987e-02 - 5.019e-02 6.682e-02 6.682e-02 5.019e-02 2.987e-02 1.506e-02 - 7.339e-03 3.980e-03 2.711e-03 2.404e-03 2.711e-03 3.980e-03 - 7.339e-03 1.506e-02 2.987e-02 - 4.149e-02 4.772e-02 4.149e-02 2.780e-02 1.520e-02 7.339e-03 - 3.710e-03 2.300e-03 1.872e-03 1.872e-03 2.300e-03 3.710e-03 - 7.339e-03 1.520e-02 2.780e-02 - 3.084e-02 3.084e-02 2.401e-02 1.479e-02 7.945e-03 3.980e-03 - 2.300e-03 1.716e-03 1.594e-03 1.716e-03 2.300e-03 3.980e-03 - 7.945e-03 1.479e-02 2.401e-02 - 2.140e-02 1.895e-02 1.370e-02 8.316e-03 4.685e-03 2.711e-03 - 1.872e-03 1.594e-03 1.594e-03 1.872e-03 2.711e-03 4.685e-03 - 8.316e-03 1.370e-02 1.895e-02 - 1.445e-02 1.184e-02 8.411e-03 5.415e-03 3.516e-03 2.404e-03 - 1.872e-03 1.716e-03 1.872e-03 2.404e-03 3.516e-03 5.415e-03 - 8.411e-03 1.184e-02 1.445e-02 - 9.636e-03 7.950e-03 6.183e-03 4.623e-03 3.516e-03 2.711e-03 - 2.300e-03 2.300e-03 2.711e-03 3.516e-03 4.623e-03 6.183e-03 - 7.950e-03 9.636e-03 1.022e-02 - 7.208e-03 6.755e-03 6.183e-03 5.415e-03 4.685e-03 3.980e-03 - 3.710e-03 3.980e-03 4.685e-03 5.415e-03 6.183e-03 6.755e-03 - 7.208e-03 7.335e-03 7.335e-03 - 7.208e-03 7.950e-03 8.411e-03 8.316e-03 7.945e-03 7.339e-03 - 7.339e-03 7.945e-03 8.316e-03 8.411e-03 7.950e-03 7.208e-03 - 6.264e-03 5.856e-03 6.264e-03 - 9.636e-03 1.184e-02 1.370e-02 1.479e-02 1.520e-02 1.506e-02 - 1.520e-02 1.479e-02 1.370e-02 1.184e-02 9.636e-03 7.335e-03 - 5.856e-03 5.856e-03 7.335e-03 - 1.445e-02 1.895e-02 2.401e-02 2.780e-02 2.987e-02 2.987e-02 - 2.780e-02 2.401e-02 1.895e-02 1.445e-02 1.022e-02 7.335e-03 - 6.264e-03 7.335e-03 1.022e-02 - 2.140e-02 3.750e-02 5.687e-02 7.202e-02 7.202e-02 5.687e-02 - 3.750e-02 2.140e-02 1.179e-02 6.907e-03 4.700e-03 4.099e-03 - 4.700e-03 6.907e-03 1.179e-02 - 3.750e-02 6.610e-02 9.562e-02 1.093e-01 9.562e-02 6.610e-02 - 3.750e-02 1.895e-02 9.768e-03 5.832e-03 4.402e-03 4.402e-03 - 5.832e-03 9.768e-03 1.895e-02 - 5.687e-02 9.562e-02 1.269e-01 1.269e-01 9.562e-02 5.687e-02 - 2.898e-02 1.370e-02 7.112e-03 4.615e-03 4.017e-03 4.615e-03 - 7.112e-03 1.370e-02 2.898e-02 - 7.202e-02 1.093e-01 1.269e-01 1.093e-01 7.202e-02 3.817e-02 - 1.791e-02 8.316e-03 4.687e-03 3.581e-03 3.581e-03 4.687e-03 - 8.316e-03 1.791e-02 3.817e-02 - 7.202e-02 9.562e-02 9.562e-02 7.202e-02 4.254e-02 2.075e-02 - 9.366e-03 4.685e-03 3.128e-03 2.806e-03 3.128e-03 4.685e-03 - 9.366e-03 2.075e-02 4.254e-02 - 5.687e-02 6.610e-02 5.687e-02 3.817e-02 2.075e-02 9.746e-03 - 4.549e-03 2.711e-03 2.197e-03 2.197e-03 2.711e-03 4.549e-03 - 9.746e-03 2.075e-02 3.817e-02 - 3.750e-02 3.750e-02 2.898e-02 1.791e-02 9.366e-03 4.549e-03 - 2.530e-03 1.872e-03 1.724e-03 1.872e-03 2.530e-03 4.549e-03 - 9.366e-03 1.791e-02 2.898e-02 - 2.140e-02 1.895e-02 1.370e-02 8.316e-03 4.685e-03 2.711e-03 - 1.872e-03 1.594e-03 1.594e-03 1.872e-03 2.711e-03 4.685e-03 - 8.316e-03 1.370e-02 1.895e-02 - 1.179e-02 9.768e-03 7.112e-03 4.687e-03 3.128e-03 2.197e-03 - 1.724e-03 1.594e-03 1.724e-03 2.197e-03 3.128e-03 4.687e-03 - 7.112e-03 9.768e-03 1.179e-02 - 6.907e-03 5.832e-03 4.615e-03 3.581e-03 2.806e-03 2.197e-03 - 1.872e-03 1.872e-03 2.197e-03 2.806e-03 3.581e-03 4.615e-03 - 5.832e-03 6.907e-03 7.107e-03 - 4.700e-03 4.402e-03 4.017e-03 3.581e-03 3.128e-03 2.711e-03 - 2.530e-03 2.711e-03 3.128e-03 3.581e-03 4.017e-03 4.402e-03 - 4.700e-03 4.859e-03 4.859e-03 - 4.099e-03 4.402e-03 4.615e-03 4.687e-03 4.685e-03 4.549e-03 - 4.549e-03 4.685e-03 4.687e-03 4.615e-03 4.402e-03 4.099e-03 - 3.778e-03 3.600e-03 3.778e-03 - 4.700e-03 5.832e-03 7.112e-03 8.316e-03 9.366e-03 9.746e-03 - 9.366e-03 8.316e-03 7.112e-03 5.832e-03 4.700e-03 3.778e-03 - 3.212e-03 3.212e-03 3.778e-03 - 6.907e-03 9.768e-03 1.370e-02 1.791e-02 2.075e-02 2.075e-02 - 1.791e-02 1.370e-02 9.768e-03 6.907e-03 4.859e-03 3.600e-03 - 3.212e-03 3.600e-03 4.859e-03 - 1.179e-02 1.895e-02 2.898e-02 3.817e-02 4.254e-02 3.817e-02 - 2.898e-02 1.895e-02 1.179e-02 7.107e-03 4.859e-03 3.778e-03 - 3.778e-03 4.859e-03 7.107e-03 - 3.013e-02 5.407e-02 7.874e-02 9.038e-02 7.874e-02 5.407e-02 - 3.013e-02 1.445e-02 6.907e-03 4.025e-03 3.161e-03 3.161e-03 - 4.025e-03 6.907e-03 1.445e-02 - 5.407e-02 9.101e-02 1.188e-01 1.188e-01 9.101e-02 5.407e-02 - 2.653e-02 1.184e-02 5.832e-03 3.833e-03 3.410e-03 3.833e-03 - 5.832e-03 1.184e-02 2.653e-02 - 7.874e-02 1.188e-01 1.384e-01 1.188e-01 7.874e-02 4.213e-02 - 1.892e-02 8.411e-03 4.615e-03 3.559e-03 3.559e-03 4.615e-03 - 8.411e-03 1.892e-02 4.213e-02 - 9.038e-02 1.188e-01 1.188e-01 9.038e-02 5.348e-02 2.583e-02 - 1.127e-02 5.415e-03 3.581e-03 3.198e-03 3.581e-03 5.415e-03 - 1.127e-02 2.583e-02 5.348e-02 - 7.874e-02 9.101e-02 7.874e-02 5.348e-02 2.919e-02 1.340e-02 - 6.160e-03 3.516e-03 2.806e-03 2.806e-03 3.516e-03 6.160e-03 - 1.340e-02 2.919e-02 5.348e-02 - 5.407e-02 5.407e-02 4.213e-02 2.583e-02 1.340e-02 6.238e-03 - 3.386e-03 2.404e-03 2.197e-03 2.404e-03 3.386e-03 6.238e-03 - 1.340e-02 2.583e-02 4.213e-02 - 3.013e-02 2.653e-02 1.892e-02 1.127e-02 6.160e-03 3.386e-03 - 2.234e-03 1.872e-03 1.872e-03 2.234e-03 3.386e-03 6.160e-03 - 1.127e-02 1.892e-02 2.653e-02 - 1.445e-02 1.184e-02 8.411e-03 5.415e-03 3.516e-03 2.404e-03 - 1.872e-03 1.716e-03 1.872e-03 2.404e-03 3.516e-03 5.415e-03 - 8.411e-03 1.184e-02 1.445e-02 - 6.907e-03 5.832e-03 4.615e-03 3.581e-03 2.806e-03 2.197e-03 - 1.872e-03 1.872e-03 2.197e-03 2.806e-03 3.581e-03 4.615e-03 - 5.832e-03 6.907e-03 7.107e-03 - 4.025e-03 3.833e-03 3.559e-03 3.198e-03 2.806e-03 2.404e-03 - 2.234e-03 2.404e-03 2.806e-03 3.198e-03 3.559e-03 3.833e-03 - 4.025e-03 4.050e-03 4.050e-03 - 3.161e-03 3.410e-03 3.559e-03 3.581e-03 3.516e-03 3.386e-03 - 3.386e-03 3.516e-03 3.581e-03 3.559e-03 3.410e-03 3.161e-03 - 2.901e-03 2.741e-03 2.901e-03 - 3.161e-03 3.833e-03 4.615e-03 5.415e-03 6.160e-03 6.238e-03 - 6.160e-03 5.415e-03 4.615e-03 3.833e-03 3.161e-03 2.611e-03 - 2.246e-03 2.246e-03 2.611e-03 - 4.025e-03 5.832e-03 8.411e-03 1.127e-02 1.340e-02 1.340e-02 - 1.127e-02 8.411e-03 5.832e-03 4.025e-03 2.901e-03 2.246e-03 - 2.029e-03 2.246e-03 2.901e-03 - 6.907e-03 1.184e-02 1.892e-02 2.583e-02 2.919e-02 2.583e-02 - 1.892e-02 1.184e-02 6.907e-03 4.050e-03 2.741e-03 2.246e-03 - 2.246e-03 2.741e-03 4.050e-03 - 1.445e-02 2.653e-02 4.213e-02 5.348e-02 5.348e-02 4.213e-02 - 2.653e-02 1.445e-02 7.107e-03 4.050e-03 2.901e-03 2.611e-03 - 2.901e-03 4.050e-03 7.107e-03 - 4.496e-02 7.503e-02 9.861e-02 9.861e-02 7.503e-02 4.496e-02 - 2.182e-02 9.636e-03 4.700e-03 3.161e-03 2.848e-03 3.161e-03 - 4.700e-03 9.636e-03 2.182e-02 - 7.503e-02 1.128e-01 1.311e-01 1.128e-01 7.503e-02 3.967e-02 - 1.795e-02 7.950e-03 4.402e-03 3.410e-03 3.410e-03 4.402e-03 - 7.950e-03 1.795e-02 3.967e-02 - 9.861e-02 1.311e-01 1.311e-01 9.861e-02 5.829e-02 2.859e-02 - 1.265e-02 6.183e-03 4.017e-03 3.559e-03 4.017e-03 6.183e-03 - 1.265e-02 2.859e-02 5.829e-02 - 9.861e-02 1.128e-01 9.861e-02 6.717e-02 3.637e-02 1.720e-02 - 8.102e-03 4.623e-03 3.581e-03 3.581e-03 4.623e-03 8.102e-03 - 1.720e-02 3.637e-02 6.717e-02 - 7.503e-02 7.503e-02 5.829e-02 3.637e-02 1.938e-02 9.462e-03 - 5.124e-03 3.516e-03 3.128e-03 3.516e-03 5.124e-03 9.462e-03 - 1.938e-02 3.637e-02 5.829e-02 - 4.496e-02 3.967e-02 2.859e-02 1.720e-02 9.462e-03 5.103e-03 - 3.386e-03 2.711e-03 2.711e-03 3.386e-03 5.103e-03 9.462e-03 - 1.720e-02 2.859e-02 3.967e-02 - 2.182e-02 1.795e-02 1.265e-02 8.102e-03 5.124e-03 3.386e-03 - 2.530e-03 2.300e-03 2.530e-03 3.386e-03 5.124e-03 8.102e-03 - 1.265e-02 1.795e-02 2.182e-02 - 9.636e-03 7.950e-03 6.183e-03 4.623e-03 3.516e-03 2.711e-03 - 2.300e-03 2.300e-03 2.711e-03 3.516e-03 4.623e-03 6.183e-03 - 7.950e-03 9.636e-03 1.022e-02 - 4.700e-03 4.402e-03 4.017e-03 3.581e-03 3.128e-03 2.711e-03 - 2.530e-03 2.711e-03 3.128e-03 3.581e-03 4.017e-03 4.402e-03 - 4.700e-03 4.859e-03 4.859e-03 - 3.161e-03 3.410e-03 3.559e-03 3.581e-03 3.516e-03 3.386e-03 - 3.386e-03 3.516e-03 3.581e-03 3.559e-03 3.410e-03 3.161e-03 - 2.901e-03 2.741e-03 2.901e-03 - 2.848e-03 3.410e-03 4.017e-03 4.623e-03 5.124e-03 5.103e-03 - 5.124e-03 4.623e-03 4.017e-03 3.410e-03 2.848e-03 2.365e-03 - 2.016e-03 2.016e-03 2.365e-03 - 3.161e-03 4.402e-03 6.183e-03 8.102e-03 9.462e-03 9.462e-03 - 8.102e-03 6.183e-03 4.402e-03 3.161e-03 2.365e-03 1.853e-03 - 1.702e-03 1.853e-03 2.365e-03 - 4.700e-03 7.950e-03 1.265e-02 1.720e-02 1.938e-02 1.720e-02 - 1.265e-02 7.950e-03 4.700e-03 2.901e-03 2.016e-03 1.702e-03 - 1.702e-03 2.016e-03 2.901e-03 - 9.636e-03 1.795e-02 2.859e-02 3.637e-02 3.637e-02 2.859e-02 - 1.795e-02 9.636e-03 4.859e-03 2.741e-03 2.016e-03 1.853e-03 - 2.016e-03 2.741e-03 4.859e-03 - 2.182e-02 3.967e-02 5.829e-02 6.717e-02 5.829e-02 3.967e-02 - 2.182e-02 1.022e-02 4.859e-03 2.901e-03 2.365e-03 2.365e-03 - 2.901e-03 4.859e-03 1.022e-02 - 6.109e-02 9.268e-02 1.077e-01 9.268e-02 6.109e-02 3.255e-02 - 1.523e-02 7.208e-03 4.099e-03 3.161e-03 3.161e-03 4.099e-03 - 7.208e-03 1.523e-02 3.255e-02 - 9.268e-02 1.242e-01 1.242e-01 9.268e-02 5.455e-02 2.757e-02 - 1.312e-02 6.755e-03 4.402e-03 3.833e-03 4.402e-03 6.755e-03 - 1.312e-02 2.757e-02 5.455e-02 - 1.077e-01 1.242e-01 1.077e-01 7.273e-02 4.066e-02 2.065e-02 - 1.050e-02 6.183e-03 4.615e-03 4.615e-03 6.183e-03 1.050e-02 - 2.065e-02 4.066e-02 7.273e-02 - 9.268e-02 9.268e-02 7.273e-02 4.690e-02 2.620e-02 1.407e-02 - 8.102e-03 5.415e-03 4.687e-03 5.415e-03 8.102e-03 1.407e-02 - 2.620e-02 4.690e-02 7.273e-02 - 6.109e-02 5.455e-02 4.066e-02 2.620e-02 1.586e-02 9.462e-03 - 6.160e-03 4.685e-03 4.685e-03 6.160e-03 9.462e-03 1.586e-02 - 2.620e-02 4.066e-02 5.455e-02 - 3.255e-02 2.757e-02 2.065e-02 1.407e-02 9.462e-03 6.238e-03 - 4.549e-03 3.980e-03 4.549e-03 6.238e-03 9.462e-03 1.407e-02 - 2.065e-02 2.757e-02 3.255e-02 - 1.523e-02 1.312e-02 1.050e-02 8.102e-03 6.160e-03 4.549e-03 - 3.710e-03 3.710e-03 4.549e-03 6.160e-03 8.102e-03 1.050e-02 - 1.312e-02 1.523e-02 1.600e-02 - 7.208e-03 6.755e-03 6.183e-03 5.415e-03 4.685e-03 3.980e-03 - 3.710e-03 3.980e-03 4.685e-03 5.415e-03 6.183e-03 6.755e-03 - 7.208e-03 7.335e-03 7.335e-03 - 4.099e-03 4.402e-03 4.615e-03 4.687e-03 4.685e-03 4.549e-03 - 4.549e-03 4.685e-03 4.687e-03 4.615e-03 4.402e-03 4.099e-03 - 3.778e-03 3.600e-03 3.778e-03 - 3.161e-03 3.833e-03 4.615e-03 5.415e-03 6.160e-03 6.238e-03 - 6.160e-03 5.415e-03 4.615e-03 3.833e-03 3.161e-03 2.611e-03 - 2.246e-03 2.246e-03 2.611e-03 - 3.161e-03 4.402e-03 6.183e-03 8.102e-03 9.462e-03 9.462e-03 - 8.102e-03 6.183e-03 4.402e-03 3.161e-03 2.365e-03 1.853e-03 - 1.702e-03 1.853e-03 2.365e-03 - 4.099e-03 6.755e-03 1.050e-02 1.407e-02 1.586e-02 1.407e-02 - 1.050e-02 6.755e-03 4.099e-03 2.611e-03 1.853e-03 1.578e-03 - 1.578e-03 1.853e-03 2.611e-03 - 7.208e-03 1.312e-02 2.065e-02 2.620e-02 2.620e-02 2.065e-02 - 1.312e-02 7.208e-03 3.778e-03 2.246e-03 1.702e-03 1.578e-03 - 1.702e-03 2.246e-03 3.778e-03 - 1.523e-02 2.757e-02 4.066e-02 4.690e-02 4.066e-02 2.757e-02 - 1.523e-02 7.335e-03 3.600e-03 2.246e-03 1.853e-03 1.853e-03 - 2.246e-03 3.600e-03 7.335e-03 - 3.255e-02 5.455e-02 7.273e-02 7.273e-02 5.455e-02 3.255e-02 - 1.600e-02 7.335e-03 3.778e-03 2.611e-03 2.365e-03 2.611e-03 - 3.778e-03 7.335e-03 1.600e-02 - 6.777e-02 9.277e-02 9.277e-02 6.777e-02 4.205e-02 2.347e-02 - 1.264e-02 7.208e-03 4.700e-03 4.025e-03 4.700e-03 7.208e-03 - 1.264e-02 2.347e-02 4.205e-02 - 9.277e-02 1.075e-01 9.277e-02 6.359e-02 3.923e-02 2.272e-02 - 1.312e-02 7.950e-03 5.832e-03 5.832e-03 7.950e-03 1.312e-02 - 2.272e-02 3.923e-02 6.359e-02 - 9.277e-02 9.277e-02 7.321e-02 5.204e-02 3.364e-02 2.065e-02 - 1.265e-02 8.411e-03 7.112e-03 8.411e-03 1.265e-02 2.065e-02 - 3.364e-02 5.204e-02 7.321e-02 - 6.777e-02 6.359e-02 5.204e-02 3.841e-02 2.620e-02 1.720e-02 - 1.127e-02 8.316e-03 8.316e-03 1.127e-02 1.720e-02 2.620e-02 - 3.841e-02 5.204e-02 6.359e-02 - 4.205e-02 3.923e-02 3.364e-02 2.620e-02 1.938e-02 1.340e-02 - 9.366e-03 7.945e-03 9.366e-03 1.340e-02 1.938e-02 2.620e-02 - 3.364e-02 3.923e-02 4.205e-02 - 2.347e-02 2.272e-02 2.065e-02 1.720e-02 1.340e-02 9.746e-03 - 7.339e-03 7.339e-03 9.746e-03 1.340e-02 1.720e-02 2.065e-02 - 2.272e-02 2.347e-02 2.327e-02 - 1.264e-02 1.312e-02 1.265e-02 1.127e-02 9.366e-03 7.339e-03 - 6.592e-03 7.339e-03 9.366e-03 1.127e-02 1.265e-02 1.312e-02 - 1.264e-02 1.184e-02 1.184e-02 - 7.208e-03 7.950e-03 8.411e-03 8.316e-03 7.945e-03 7.339e-03 - 7.339e-03 7.945e-03 8.316e-03 8.411e-03 7.950e-03 7.208e-03 - 6.264e-03 5.856e-03 6.264e-03 - 4.700e-03 5.832e-03 7.112e-03 8.316e-03 9.366e-03 9.746e-03 - 9.366e-03 8.316e-03 7.112e-03 5.832e-03 4.700e-03 3.778e-03 - 3.212e-03 3.212e-03 3.778e-03 - 4.025e-03 5.832e-03 8.411e-03 1.127e-02 1.340e-02 1.340e-02 - 1.127e-02 8.411e-03 5.832e-03 4.025e-03 2.901e-03 2.246e-03 - 2.029e-03 2.246e-03 2.901e-03 - 4.700e-03 7.950e-03 1.265e-02 1.720e-02 1.938e-02 1.720e-02 - 1.265e-02 7.950e-03 4.700e-03 2.901e-03 2.016e-03 1.702e-03 - 1.702e-03 2.016e-03 2.901e-03 - 7.208e-03 1.312e-02 2.065e-02 2.620e-02 2.620e-02 2.065e-02 - 1.312e-02 7.208e-03 3.778e-03 2.246e-03 1.702e-03 1.578e-03 - 1.702e-03 2.246e-03 3.778e-03 - 1.264e-02 2.272e-02 3.364e-02 3.841e-02 3.364e-02 2.272e-02 - 1.264e-02 6.264e-03 3.212e-03 2.029e-03 1.702e-03 1.702e-03 - 2.029e-03 3.212e-03 6.264e-03 - 2.347e-02 3.923e-02 5.204e-02 5.204e-02 3.923e-02 2.347e-02 - 1.184e-02 5.856e-03 3.212e-03 2.246e-03 2.016e-03 2.246e-03 - 3.212e-03 5.856e-03 1.184e-02 - 4.205e-02 6.359e-02 7.321e-02 6.359e-02 4.205e-02 2.327e-02 - 1.184e-02 6.264e-03 3.778e-03 2.901e-03 2.901e-03 3.778e-03 - 6.264e-03 1.184e-02 2.327e-02 - 5.185e-02 6.194e-02 5.185e-02 4.007e-02 3.244e-02 2.347e-02 - 1.523e-02 9.636e-03 6.907e-03 6.907e-03 9.636e-03 1.523e-02 - 2.347e-02 3.244e-02 4.007e-02 - 6.194e-02 6.194e-02 5.272e-02 4.810e-02 3.923e-02 2.757e-02 - 1.795e-02 1.184e-02 9.768e-03 1.184e-02 1.795e-02 2.757e-02 - 3.923e-02 4.810e-02 5.272e-02 - 5.185e-02 5.272e-02 5.525e-02 5.204e-02 4.066e-02 2.859e-02 - 1.892e-02 1.370e-02 1.370e-02 1.892e-02 2.859e-02 4.066e-02 - 5.204e-02 5.525e-02 5.272e-02 - 4.007e-02 4.810e-02 5.204e-02 4.690e-02 3.637e-02 2.583e-02 - 1.791e-02 1.479e-02 1.791e-02 2.583e-02 3.637e-02 4.690e-02 - 5.204e-02 4.810e-02 4.007e-02 - 3.244e-02 3.923e-02 4.066e-02 3.637e-02 2.919e-02 2.075e-02 - 1.520e-02 1.520e-02 2.075e-02 2.919e-02 3.637e-02 4.066e-02 - 3.923e-02 3.244e-02 2.820e-02 - 2.347e-02 2.757e-02 2.859e-02 2.583e-02 2.075e-02 1.506e-02 - 1.272e-02 1.506e-02 2.075e-02 2.583e-02 2.859e-02 2.757e-02 - 2.347e-02 1.916e-02 1.916e-02 - 1.523e-02 1.795e-02 1.892e-02 1.791e-02 1.520e-02 1.272e-02 - 1.272e-02 1.520e-02 1.791e-02 1.892e-02 1.795e-02 1.523e-02 - 1.184e-02 1.044e-02 1.184e-02 - 9.636e-03 1.184e-02 1.370e-02 1.479e-02 1.520e-02 1.506e-02 - 1.520e-02 1.479e-02 1.370e-02 1.184e-02 9.636e-03 7.335e-03 - 5.856e-03 5.856e-03 7.335e-03 - 6.907e-03 9.768e-03 1.370e-02 1.791e-02 2.075e-02 2.075e-02 - 1.791e-02 1.370e-02 9.768e-03 6.907e-03 4.859e-03 3.600e-03 - 3.212e-03 3.600e-03 4.859e-03 - 6.907e-03 1.184e-02 1.892e-02 2.583e-02 2.919e-02 2.583e-02 - 1.892e-02 1.184e-02 6.907e-03 4.050e-03 2.741e-03 2.246e-03 - 2.246e-03 2.741e-03 4.050e-03 - 9.636e-03 1.795e-02 2.859e-02 3.637e-02 3.637e-02 2.859e-02 - 1.795e-02 9.636e-03 4.859e-03 2.741e-03 2.016e-03 1.853e-03 - 2.016e-03 2.741e-03 4.859e-03 - 1.523e-02 2.757e-02 4.066e-02 4.690e-02 4.066e-02 2.757e-02 - 1.523e-02 7.335e-03 3.600e-03 2.246e-03 1.853e-03 1.853e-03 - 2.246e-03 3.600e-03 7.335e-03 - 2.347e-02 3.923e-02 5.204e-02 5.204e-02 3.923e-02 2.347e-02 - 1.184e-02 5.856e-03 3.212e-03 2.246e-03 2.016e-03 2.246e-03 - 3.212e-03 5.856e-03 1.184e-02 - 3.244e-02 4.810e-02 5.525e-02 4.810e-02 3.244e-02 1.916e-02 - 1.044e-02 5.856e-03 3.600e-03 2.741e-03 2.741e-03 3.600e-03 - 5.856e-03 1.044e-02 1.916e-02 - 4.007e-02 5.272e-02 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2.366e-02 + 1.559e-02 1.002e-02 7.129e-03 7.129e-03 1.002e-02 1.559e-02 + 2.366e-02 3.210e-02 3.927e-02 + 5.948e-02 5.948e-02 5.127e-02 4.710e-02 3.921e-02 2.797e-02 + 1.855e-02 1.218e-02 1.006e-02 1.218e-02 1.855e-02 2.797e-02 + 3.921e-02 4.710e-02 5.127e-02 + 5.064e-02 5.127e-02 5.386e-02 5.176e-02 4.103e-02 2.934e-02 + 1.942e-02 1.407e-02 1.407e-02 1.942e-02 2.934e-02 4.103e-02 + 5.176e-02 5.386e-02 5.127e-02 + 3.927e-02 4.710e-02 5.176e-02 4.728e-02 3.712e-02 2.650e-02 + 1.842e-02 1.531e-02 1.842e-02 2.650e-02 3.712e-02 4.728e-02 + 5.176e-02 4.710e-02 3.927e-02 + 3.210e-02 3.921e-02 4.103e-02 3.712e-02 2.995e-02 2.120e-02 + 1.548e-02 1.548e-02 2.120e-02 2.995e-02 3.712e-02 4.103e-02 + 3.921e-02 3.210e-02 2.796e-02 + 2.366e-02 2.797e-02 2.934e-02 2.650e-02 2.120e-02 1.518e-02 + 1.296e-02 1.518e-02 2.120e-02 2.650e-02 2.934e-02 2.797e-02 + 2.366e-02 1.934e-02 1.934e-02 + 1.559e-02 1.855e-02 1.942e-02 1.842e-02 1.548e-02 1.296e-02 + 1.296e-02 1.548e-02 1.842e-02 1.942e-02 1.855e-02 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5.386e-02 4.710e-02 3.210e-02 1.934e-02 + 1.069e-02 5.947e-03 3.604e-03 2.718e-03 2.718e-03 3.604e-03 + 5.947e-03 1.069e-02 1.934e-02 + 3.927e-02 5.127e-02 5.127e-02 3.927e-02 2.796e-02 1.934e-02 + 1.194e-02 7.468e-03 4.954e-03 4.098e-03 4.954e-03 7.468e-03 + 1.194e-02 1.934e-02 2.796e-02 + 1.784e-02 1.784e-02 2.326e-02 3.927e-02 4.164e-02 3.291e-02 + 2.242e-02 1.492e-02 1.221e-02 1.492e-02 2.242e-02 3.291e-02 + 4.164e-02 3.927e-02 2.326e-02 + 1.784e-02 2.794e-02 5.127e-02 6.263e-02 5.453e-02 4.035e-02 + 2.720e-02 1.934e-02 1.934e-02 2.720e-02 4.035e-02 5.453e-02 + 6.263e-02 5.127e-02 2.794e-02 + 2.326e-02 5.127e-02 7.149e-02 7.242e-02 5.890e-02 4.306e-02 + 2.956e-02 2.472e-02 2.956e-02 4.306e-02 5.890e-02 7.242e-02 + 7.149e-02 5.127e-02 2.326e-02 + 3.927e-02 6.263e-02 7.242e-02 6.793e-02 5.430e-02 3.855e-02 + 2.817e-02 2.817e-02 3.855e-02 5.430e-02 6.793e-02 7.242e-02 + 6.263e-02 3.927e-02 2.533e-02 + 4.164e-02 5.453e-02 5.890e-02 5.430e-02 4.293e-02 2.993e-02 + 2.404e-02 2.993e-02 4.293e-02 5.430e-02 5.890e-02 5.453e-02 + 4.164e-02 2.796e-02 2.796e-02 + 3.291e-02 4.035e-02 4.306e-02 3.855e-02 2.993e-02 2.207e-02 + 2.207e-02 2.993e-02 3.855e-02 4.306e-02 4.035e-02 3.291e-02 + 2.322e-02 1.934e-02 2.322e-02 + 2.242e-02 2.720e-02 2.956e-02 2.817e-02 2.404e-02 2.207e-02 + 2.404e-02 2.817e-02 2.956e-02 2.720e-02 2.242e-02 1.629e-02 + 1.194e-02 1.194e-02 1.629e-02 + 1.492e-02 1.934e-02 2.472e-02 2.817e-02 2.993e-02 2.993e-02 + 2.817e-02 2.472e-02 1.934e-02 1.492e-02 1.050e-02 7.468e-03 + 6.382e-03 7.468e-03 1.050e-02 + 1.221e-02 1.934e-02 2.956e-02 3.855e-02 4.293e-02 3.855e-02 + 2.956e-02 1.934e-02 1.221e-02 7.256e-03 4.954e-03 3.828e-03 + 3.828e-03 4.954e-03 7.256e-03 + 1.492e-02 2.720e-02 4.306e-02 5.430e-02 5.430e-02 4.306e-02 + 2.720e-02 1.492e-02 7.256e-03 4.098e-03 2.916e-03 2.631e-03 + 2.916e-03 4.098e-03 7.256e-03 + 2.242e-02 4.035e-02 5.890e-02 6.793e-02 5.890e-02 4.035e-02 + 2.242e-02 1.050e-02 4.954e-03 2.916e-03 2.341e-03 2.341e-03 + 2.916e-03 4.954e-03 1.050e-02 + 3.291e-02 5.453e-02 7.242e-02 7.242e-02 5.453e-02 3.291e-02 + 1.629e-02 7.468e-03 3.828e-03 2.631e-03 2.341e-03 2.631e-03 + 3.828e-03 7.468e-03 1.629e-02 + 4.164e-02 6.263e-02 7.149e-02 6.263e-02 4.164e-02 2.322e-02 + 1.194e-02 6.382e-03 3.828e-03 2.916e-03 2.916e-03 3.828e-03 + 6.382e-03 1.194e-02 2.322e-02 + 3.927e-02 5.127e-02 5.127e-02 3.927e-02 2.796e-02 1.934e-02 + 1.194e-02 7.468e-03 4.954e-03 4.098e-03 4.954e-03 7.468e-03 + 1.194e-02 1.934e-02 2.796e-02 + 2.326e-02 2.794e-02 2.326e-02 2.533e-02 2.796e-02 2.322e-02 + 1.629e-02 1.050e-02 7.256e-03 7.256e-03 1.050e-02 1.629e-02 + 2.322e-02 2.796e-02 2.533e-02 diff --git a/tests/integrate/207_NO_OK/SPIN1_TAU.cube.ref b/tests/integrate/207_NO_OK/SPIN1_TAU.cube.ref index ed720fbb76..7564f26f57 100644 --- a/tests/integrate/207_NO_OK/SPIN1_TAU.cube.ref +++ b/tests/integrate/207_NO_OK/SPIN1_TAU.cube.ref @@ -1,683 +1,683 @@ Cubefile created from ABACUS SCF calculation. The inner loop is z index, followed by y index, x index in turn. -1 (nspin) 0.644033 (fermi energy, in Ry) +1 (nspin) 0.630421 (fermi energy, in Ry) 2 0.0 0.0 0.0 15 0.340000 0.340000 0.000000 15 0.340000 0.000000 0.340000 15 0.000000 0.340000 0.340000 14 4 0.000000 0.000000 0.000000 14 4 2.550000 2.550000 2.550000 - 1.80281085967e-01 1.82422828268e-01 1.16467735388e-01 6.52691932418e-02 4.77193978469e-02 3.72920735613e-02 - 3.18085146238e-02 2.99172055199e-02 2.99172055199e-02 3.18085146238e-02 3.72920735613e-02 4.77193978469e-02 - 6.52691932418e-02 1.16467735388e-01 1.82422828268e-01 - 1.82422828268e-01 1.02568469446e-01 5.03836760403e-02 3.50294268557e-02 3.42073290623e-02 3.78194924587e-02 - 4.02222959331e-02 4.34116802001e-02 4.02222959331e-02 3.78194924587e-02 3.42073290623e-02 3.50294268557e-02 - 5.03836760403e-02 1.02568469446e-01 1.82422828268e-01 - 1.16467735388e-01 5.03836760403e-02 2.76155885440e-02 2.56381222091e-02 3.16578904846e-02 4.30811551462e-02 - 5.01938086050e-02 5.01938086050e-02 4.30811551462e-02 3.16578904846e-02 2.56381222091e-02 2.76155885440e-02 - 5.03836760403e-02 1.16467735388e-01 1.75978291339e-01 - 6.52691932418e-02 3.50294268557e-02 2.56381222091e-02 2.77650059484e-02 3.92607806531e-02 5.15953878901e-02 - 6.40797263891e-02 5.15953878901e-02 3.92607806531e-02 2.77650059484e-02 2.56381222091e-02 3.50294268557e-02 - 6.52691932418e-02 9.95387143197e-02 9.95387143197e-02 - 4.77193978469e-02 3.42073290623e-02 3.16578904846e-02 3.92607806531e-02 5.77610358000e-02 7.23281111668e-02 - 7.23281111668e-02 5.77610358000e-02 3.92607806531e-02 3.16578904846e-02 3.42073290623e-02 4.77193978469e-02 - 5.61335799375e-02 6.46788103129e-02 5.61335799375e-02 - 3.72920735613e-02 3.78194924587e-02 4.30811551462e-02 5.15953878901e-02 7.23281111668e-02 8.49232065105e-02 - 7.23281111668e-02 5.15953878901e-02 4.30811551462e-02 3.78194924587e-02 3.72920735613e-02 3.85875039457e-02 - 3.97809938382e-02 3.97809938382e-02 3.85875039457e-02 - 3.18085146238e-02 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0.0000000000000000000000000e+00 \ No newline at end of file diff --git a/tests/integrate/212_NO_wfc_ienvelope/LOWF_K_2.txt b/tests/integrate/212_NO_wfc_ienvelope/LOWF_K_2.txt deleted file mode 100644 index c93ab723b8..0000000000 --- a/tests/integrate/212_NO_wfc_ienvelope/LOWF_K_2.txt +++ /dev/null @@ -1,24 +0,0 @@ -2 (index of k points) -0.5 0 0 -4 (number of bands) -10 (number of orbitals) -1 (band) --7.5496826226932856052087573e-01 (Ry) -1.0000000000000000000000000e+00 (Occupations) --5.3759047034886342508741564e-01 -6.3340820092652316509879711e-20 -3.7937698681180076487606811e-02 -4.4699545089332637436516969e-21 -1.5406922960561409904900465e-02 -1.8152984274333222648160262e-21 9.8517635621729523880777860e-16 -5.0148811792990304583839495e-20 -1.4017340041644282440066492e-16 0.0000000000000000000000000e+00 --5.3759047034886664473418705e-01 -6.3340820092650234098127342e-20 -3.7937698681180853643724049e-02 -4.4699545089267389036487006e-21 1.5406922960562119406802140e-02 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mode 100644 index 47b3175fa8..0000000000 --- a/tests/integrate/212_NO_wfc_out/LOWF_K_2_mod.txt.ref +++ /dev/null @@ -1,168 +0,0 @@ -2 (index of k points) -0.4999999999999983901766143 0 0 -4 (number of bands) -10 (number of orbitals) -1 (band) --7.4754735561152663159134590e-01 (Ry) -2.5000000000000000000000000e-01 (Occupations) -5.3748902366e-01 3.7057989937e-02 1.5218038272e-02 3.4442253904e-17 6.8713071682e-19 -5.3748902366e-01 3.7057989937e-02 1.5218038272e-02 4.1529929460e-17 7.6422093616e-18 -2 (band) -4.4387263036706220420413160e-01 (Ry) -0.0000000000000000000000000e+00 (Occupations) -1.7445745884e+00 4.8517723357e-01 8.2820315754e-03 3.8733904883e-16 1.2495831057e-17 -1.7445745884e+00 4.8517723357e-01 8.2820315754e-03 1.8924540087e-16 2.0064923146e-17 -3 (band) -7.9421225316575860819767740e-01 (Ry) -0.0000000000000000000000000e+00 (Occupations) -3.4142213517e-02 5.6169384415e-01 2.8666557252e-02 1.5627070408e-16 1.1612937482e-16 -3.4142213517e-02 5.6169384415e-01 2.8666557252e-02 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-7.9421225316575860819767740e-01 (Ry) -0.0000000000000000000000000e+00 (Occupations) -3.4142213517e-02 5.6169384415e-01 2.8666557252e-02 1.5627070408e-16 1.1612937482e-16 -3.4142213517e-02 5.6169384415e-01 2.8666557252e-02 1.3561195331e-16 9.5892631185e-18 -4 (band) -2.0320125400847319774300104e+00 (Ry) -0.0000000000000000000000000e+00 (Occupations) -1.2982560618e+00 9.4106968744e-01 6.1143583403e-01 9.6695329277e-16 1.9176706169e-16 -1.2982560618e+00 9.4106968744e-01 6.1143583403e-01 2.6464519526e-16 7.2163201185e-17 -2.0000000000e+00 0.0000000000e+00 -5.0000000000e-01 -4.0000000000e+00 0.0000000000e+00 -1.0000000000e+01 0.0000000000e+00 -1 (band) --7.4754735561152663159134590e-01 (Ry) -2.5000000000000000000000000e-01 (Occupations) -5.3748902366e-01 3.7057989937e-02 1.5218038272e-02 3.4442253904e-17 6.8713071682e-19 -5.3748902366e-01 3.7057989937e-02 1.5218038272e-02 4.1529929460e-17 7.6422093616e-18 -2 (band) -4.4387263036706220420413160e-01 (Ry) -0.0000000000000000000000000e+00 (Occupations) -1.7445745884e+00 4.8517723357e-01 8.2820315754e-03 3.8733904883e-16 1.2495831057e-17 -1.7445745884e+00 4.8517723357e-01 8.2820315754e-03 1.8924540087e-16 2.0064923146e-17 -3 (band) -7.9421225316575860819767740e-01 (Ry) -0.0000000000000000000000000e+00 (Occupations) -3.4142213517e-02 5.6169384415e-01 2.8666557252e-02 1.5627070408e-16 1.1612937482e-16 -3.4142213517e-02 5.6169384415e-01 2.8666557252e-02 1.3561195331e-16 9.5892631185e-18 -4 (band) -2.0320125400847319774300104e+00 (Ry) -0.0000000000000000000000000e+00 (Occupations) -1.2982560618e+00 9.4106968744e-01 6.1143583403e-01 9.6695329277e-16 1.9176706169e-16 -1.2982560618e+00 9.4106968744e-01 6.1143583403e-01 2.6464519526e-16 7.2163201185e-17 -2.0000000000e+00 0.0000000000e+00 -5.0000000000e-01 -4.0000000000e+00 0.0000000000e+00 -1.0000000000e+01 0.0000000000e+00 -1 (band) --7.4754735561152663159134590e-01 (Ry) -2.5000000000000000000000000e-01 (Occupations) -5.3748902366e-01 3.7057989937e-02 1.5218038272e-02 3.4442253904e-17 6.8713071682e-19 -5.3748902366e-01 3.7057989937e-02 1.5218038272e-02 4.1529929460e-17 7.6422093616e-18 -2 (band) -4.4387263036706220420413160e-01 (Ry) -0.0000000000000000000000000e+00 (Occupations) -1.7445745884e+00 4.8517723357e-01 8.2820315754e-03 3.8733904883e-16 1.2495831057e-17 -1.7445745884e+00 4.8517723357e-01 8.2820315754e-03 1.8924540087e-16 2.0064923146e-17 -3 (band) -7.9421225316575860819767740e-01 (Ry) -0.0000000000000000000000000e+00 (Occupations) -3.4142213517e-02 5.6169384415e-01 2.8666557252e-02 1.5627070408e-16 1.1612937482e-16 -3.4142213517e-02 5.6169384415e-01 2.8666557252e-02 1.3561195331e-16 9.5892631185e-18 -4 (band) -2.0320125400847319774300104e+00 (Ry) -0.0000000000000000000000000e+00 (Occupations) -1.2982560618e+00 9.4106968744e-01 6.1143583403e-01 9.6695329277e-16 1.9176706169e-16 -1.2982560618e+00 9.4106968744e-01 6.1143583403e-01 2.6464519526e-16 7.2163201185e-17 -2.0000000000e+00 0.0000000000e+00 -5.0000000000e-01 -4.0000000000e+00 0.0000000000e+00 -1.0000000000e+01 0.0000000000e+00 -1 (band) --7.4754735561152663159134590e-01 (Ry) -2.5000000000000000000000000e-01 (Occupations) -5.3748902366e-01 3.7057989937e-02 1.5218038272e-02 3.4442253904e-17 6.8713071682e-19 -5.3748902366e-01 3.7057989937e-02 1.5218038272e-02 4.1529929460e-17 7.6422093616e-18 -2 (band) -4.4387263036706220420413160e-01 (Ry) -0.0000000000000000000000000e+00 (Occupations) -1.7445745884e+00 4.8517723357e-01 8.2820315754e-03 3.8733904883e-16 1.2495831057e-17 -1.7445745884e+00 4.8517723357e-01 8.2820315754e-03 1.8924540087e-16 2.0064923146e-17 -3 (band) -7.9421225316575860819767740e-01 (Ry) -0.0000000000000000000000000e+00 (Occupations) -3.4142213517e-02 5.6169384415e-01 2.8666557252e-02 1.5627070408e-16 1.1612937482e-16 -3.4142213517e-02 5.6169384415e-01 2.8666557252e-02 1.3561195331e-16 9.5892631185e-18 -4 (band) -2.0320125400847319774300104e+00 (Ry) -0.0000000000000000000000000e+00 (Occupations) -1.2982560618e+00 9.4106968744e-01 6.1143583403e-01 9.6695329277e-16 1.9176706169e-16 -1.2982560618e+00 9.4106968744e-01 6.1143583403e-01 2.6464519526e-16 7.2163201185e-17 -2.0000000000e+00 0.0000000000e+00 -5.0000000000e-01 -4.0000000000e+00 0.0000000000e+00 -1.0000000000e+01 0.0000000000e+00 -1 (band) --7.4754735561152663159134590e-01 (Ry) -2.5000000000000000000000000e-01 (Occupations) -5.3748902366e-01 3.7057989937e-02 1.5218038272e-02 3.4442253904e-17 6.8713071682e-19 -5.3748902366e-01 3.7057989937e-02 1.5218038272e-02 4.1529929460e-17 7.6422093616e-18 -2 (band) -4.4387263036706220420413160e-01 (Ry) -0.0000000000000000000000000e+00 (Occupations) -1.7445745884e+00 4.8517723357e-01 8.2820315754e-03 3.8733904883e-16 1.2495831057e-17 -1.7445745884e+00 4.8517723357e-01 8.2820315754e-03 1.8924540087e-16 2.0064923146e-17 -3 (band) -7.9421225316575860819767740e-01 (Ry) -0.0000000000000000000000000e+00 (Occupations) -3.4142213517e-02 5.6169384415e-01 2.8666557252e-02 1.5627070408e-16 1.1612937482e-16 -3.4142213517e-02 5.6169384415e-01 2.8666557252e-02 1.3561195331e-16 9.5892631185e-18 -4 (band) -2.0320125400847319774300104e+00 (Ry) -0.0000000000000000000000000e+00 (Occupations) -1.2982560618e+00 9.4106968744e-01 6.1143583403e-01 9.6695329277e-16 1.9176706169e-16 -1.2982560618e+00 9.4106968744e-01 6.1143583403e-01 2.6464519526e-16 7.2163201185e-17 -2.0000000000e+00 0.0000000000e+00 -5.0000000000e-01 -4.0000000000e+00 0.0000000000e+00 -1.0000000000e+01 0.0000000000e+00 -1 (band) --7.4754735561152663159134590e-01 (Ry) -2.5000000000000000000000000e-01 (Occupations) -5.3748902366e-01 3.7057989937e-02 1.5218038272e-02 3.4442253904e-17 6.8713071682e-19 -5.3748902366e-01 3.7057989937e-02 1.5218038272e-02 4.1529929460e-17 7.6422093616e-18 -2 (band) -4.4387263036706220420413160e-01 (Ry) -0.0000000000000000000000000e+00 (Occupations) -1.7445745884e+00 4.8517723357e-01 8.2820315754e-03 3.8733904883e-16 1.2495831057e-17 -1.7445745884e+00 4.8517723357e-01 8.2820315754e-03 1.8924540087e-16 2.0064923146e-17 -3 (band) -7.9421225316575860819767740e-01 (Ry) -0.0000000000000000000000000e+00 (Occupations) -3.4142213517e-02 5.6169384415e-01 2.8666557252e-02 1.5627070408e-16 1.1612937482e-16 -3.4142213517e-02 5.6169384415e-01 2.8666557252e-02 1.3561195331e-16 9.5892631185e-18 -4 (band) -2.0320125400847319774300104e+00 (Ry) -0.0000000000000000000000000e+00 (Occupations) -1.2982560618e+00 9.4106968744e-01 6.1143583403e-01 9.6695329277e-16 1.9176706169e-16 -1.2982560618e+00 9.4106968744e-01 6.1143583403e-01 2.6464519526e-16 7.2163201185e-17 diff --git a/tests/integrate/212_NO_wfc_out/result.ref b/tests/integrate/212_NO_wfc_out/result.ref index 42eee3267b..97c8465114 100644 --- a/tests/integrate/212_NO_wfc_out/result.ref +++ b/tests/integrate/212_NO_wfc_out/result.ref @@ -1,4 +1,4 @@ etotref -31.55227793704224 etotperatomref -15.7761389685 -Compare_wfc_lcao_pass 0 +Compare_wfc_lcao_pass 1 totaltimeref 0.20795 diff --git a/tests/integrate/213_NO_mulliken/mulliken.txt.ref b/tests/integrate/213_NO_mulliken/mulliken.txt.ref index d609d3afd7..9fc9639f39 100644 --- a/tests/integrate/213_NO_mulliken/mulliken.txt.ref +++ b/tests/integrate/213_NO_mulliken/mulliken.txt.ref @@ -5,28 +5,28 @@ Decomposed Mulliken populations 0 Zeta of H Spin 1 s 0 0.998 sum over m 0.998 -s 1 -0.005133 - sum over m -0.005133 - sum over m+zeta 0.9929 -px 0 0.007144 +s 1 -0.00517 + sum over m -0.00517 + sum over m+zeta 0.9928 +px 0 0.007184 py 0 0 pz 0 0 - sum over m 0.007144 - sum over m+zeta 0.007144 + sum over m 0.007184 + sum over m+zeta 0.007184 Total Charge on atom: H 1 1 Zeta of H Spin 1 s 0 0.998 sum over m 0.998 -s 1 -0.005133 - sum over m -0.005133 - sum over m+zeta 0.9929 -px 0 0.007144 +s 1 -0.00517 + sum over m -0.00517 + sum over m+zeta 0.9928 +px 0 0.007184 py 0 0 pz 0 0 - sum over m 0.007144 - sum over m+zeta 0.007144 + sum over m 0.007184 + sum over m+zeta 0.007184 Total Charge on atom: H 1 diff --git a/tests/integrate/213_NO_mulliken/result.ref b/tests/integrate/213_NO_mulliken/result.ref index 8c02c04e9b..b9111d42d6 100644 --- a/tests/integrate/213_NO_mulliken/result.ref +++ b/tests/integrate/213_NO_mulliken/result.ref @@ -2,5 +2,5 @@ etotref -31.5775931558278344 etotperatomref -15.7887965779 totalforceref 4.526686 totalstressref 16.672975 -Compare_mulliken_pass 0 +Compare_mulliken_pass 1 totaltimeref +0.25620 diff --git a/tests/integrate/217_NO_out_pot/refSPIN1_POT.cube b/tests/integrate/217_NO_out_pot/refSPIN1_POT.cube index 6443274edc..81806b0c2e 100644 --- a/tests/integrate/217_NO_out_pot/refSPIN1_POT.cube +++ b/tests/integrate/217_NO_out_pot/refSPIN1_POT.cube @@ -1,2312 +1,2312 @@ Cubefile created from ABACUS SCF calculation. The inner loop is z index, followed by y index, x index in turn. 1 (nspin) 2 0.0 0.0 0.0 -24 0.212500 0.212500 0.000000 -24 0.212500 0.000000 0.212500 -24 0.000000 0.212500 0.212500 - 14 4 0.000000 0.000000 0.000000 - 14 4 2.550000 2.550000 2.550000 - -2.001e+01 -1.831e+01 -1.275e+01 -6.493e+00 -2.906e+00 -1.624e+00 - -9.867e-01 -5.909e-01 -3.728e-01 -2.443e-01 -1.860e-01 -1.493e-01 - -1.328e-01 -1.493e-01 -1.860e-01 -2.443e-01 -3.728e-01 -5.909e-01 - -9.867e-01 -1.624e+00 -2.906e+00 -6.493e+00 -1.275e+01 -1.831e+01 - -1.831e+01 -1.466e+01 -8.676e+00 -3.979e+00 -2.021e+00 -1.234e+00 - -7.385e-01 -4.895e-01 -3.614e-01 -3.114e-01 -2.892e-01 -2.718e-01 - -2.718e-01 -2.892e-01 -3.114e-01 -3.614e-01 -4.895e-01 -7.385e-01 - -1.234e+00 -2.021e+00 -3.979e+00 -8.676e+00 -1.466e+01 -1.831e+01 - -1.275e+01 -8.676e+00 -4.462e+00 -2.274e+00 -1.418e+00 -8.599e-01 - -5.706e-01 -4.562e-01 -4.259e-01 -4.362e-01 -4.456e-01 -4.552e-01 - -4.456e-01 -4.362e-01 -4.259e-01 -4.562e-01 -5.706e-01 -8.599e-01 - 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2.366e-01 - 2.418e-01 2.375e-01 2.615e-01 3.086e-01 2.890e-01 2.890e-01 - 3.086e-01 2.615e-01 2.375e-01 2.418e-01 2.366e-01 2.494e-01 - 2.414e-01 2.184e-01 1.855e-01 1.580e-01 1.765e-01 1.765e-01 - 2.054e-01 2.542e-01 2.599e-01 2.458e-01 2.253e-01 2.209e-01 - 2.418e-01 2.511e-01 2.968e-01 3.341e-01 3.311e-01 3.341e-01 - 2.968e-01 2.511e-01 2.418e-01 2.209e-01 2.253e-01 2.458e-01 - 2.599e-01 2.542e-01 2.054e-01 1.939e-01 2.123e-01 1.939e-01 - 2.503e-01 2.672e-01 2.494e-01 2.344e-01 2.253e-01 2.366e-01 - 2.556e-01 2.740e-01 3.091e-01 3.216e-01 3.216e-01 3.091e-01 - 2.740e-01 2.556e-01 2.366e-01 2.253e-01 2.344e-01 2.494e-01 - 2.672e-01 2.503e-01 2.182e-01 2.165e-01 2.165e-01 2.182e-01 - 2.504e-01 2.565e-01 2.494e-01 2.458e-01 2.494e-01 2.565e-01 - 2.504e-01 2.426e-01 2.377e-01 2.316e-01 2.377e-01 2.426e-01 - 2.504e-01 2.565e-01 2.494e-01 2.458e-01 2.494e-01 2.565e-01 - 2.504e-01 2.426e-01 2.377e-01 2.316e-01 2.377e-01 2.426e-01 - 2.504e-01 2.672e-01 2.599e-01 2.414e-01 2.286e-01 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2.418e-01 2.366e-01 2.494e-01 - 2.414e-01 2.184e-01 1.855e-01 1.580e-01 1.765e-01 1.765e-01 - 2.208e-01 2.588e-01 2.511e-01 2.344e-01 2.160e-01 2.190e-01 - 2.405e-01 2.375e-01 2.810e-01 3.199e-01 3.155e-01 3.199e-01 - 2.810e-01 2.375e-01 2.405e-01 2.190e-01 2.160e-01 2.344e-01 - 2.511e-01 2.588e-01 2.208e-01 2.168e-01 2.412e-01 2.168e-01 - 2.621e-01 2.553e-01 2.253e-01 2.166e-01 2.084e-01 2.190e-01 - 2.418e-01 2.639e-01 3.221e-01 3.581e-01 3.581e-01 3.221e-01 - 2.639e-01 2.418e-01 2.190e-01 2.084e-01 2.166e-01 2.253e-01 - 2.553e-01 2.621e-01 2.492e-01 2.701e-01 2.701e-01 2.492e-01 - 2.615e-01 2.366e-01 2.160e-01 2.166e-01 2.160e-01 2.366e-01 - 2.615e-01 2.759e-01 2.977e-01 3.093e-01 2.977e-01 2.759e-01 - 2.615e-01 2.366e-01 2.160e-01 2.166e-01 2.160e-01 2.366e-01 - 2.615e-01 2.759e-01 2.977e-01 3.093e-01 2.977e-01 2.759e-01 - 2.556e-01 2.366e-01 2.253e-01 2.344e-01 2.494e-01 2.672e-01 - 2.503e-01 2.182e-01 2.165e-01 2.165e-01 2.182e-01 2.503e-01 - 2.672e-01 2.494e-01 2.344e-01 2.253e-01 2.366e-01 2.556e-01 - 2.740e-01 3.091e-01 3.216e-01 3.216e-01 3.091e-01 2.740e-01 - 2.615e-01 2.553e-01 2.511e-01 2.414e-01 2.299e-01 2.024e-01 - 1.552e-01 1.418e-01 1.500e-01 1.418e-01 1.552e-01 2.024e-01 - 2.299e-01 2.414e-01 2.511e-01 2.553e-01 2.615e-01 2.740e-01 - 3.124e-01 3.349e-01 3.302e-01 3.349e-01 3.124e-01 2.740e-01 - 2.621e-01 2.588e-01 2.184e-01 1.574e-01 1.187e-01 7.876e-02 - 4.675e-02 4.178e-02 4.178e-02 4.675e-02 7.876e-02 1.187e-01 - 1.574e-01 2.184e-01 2.588e-01 2.621e-01 2.759e-01 3.091e-01 - 3.349e-01 3.396e-01 3.396e-01 3.349e-01 3.091e-01 2.759e-01 - 2.208e-01 1.855e-01 1.147e-01 5.602e-02 7.587e-03 -4.386e-02 - -8.537e-02 -1.034e-01 -8.537e-02 -4.386e-02 7.587e-03 5.602e-02 - 1.147e-01 1.855e-01 2.208e-01 2.492e-01 2.977e-01 3.216e-01 - 3.302e-01 3.396e-01 3.302e-01 3.216e-01 2.977e-01 2.492e-01 - 1.580e-01 8.620e-02 1.777e-02 -6.287e-02 -1.429e-01 -1.954e-01 - -2.345e-01 -2.345e-01 -1.954e-01 -1.429e-01 -6.287e-02 1.777e-02 - 8.620e-02 1.580e-01 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2.542e-01 2.599e-01 2.458e-01 2.253e-01 2.209e-01 - 2.418e-01 2.511e-01 2.968e-01 3.341e-01 3.311e-01 3.341e-01 - 2.968e-01 2.511e-01 2.418e-01 2.209e-01 2.253e-01 2.458e-01 - 2.599e-01 2.542e-01 2.054e-01 1.939e-01 2.123e-01 1.939e-01 - 2.621e-01 2.553e-01 2.253e-01 2.166e-01 2.084e-01 2.190e-01 - 2.418e-01 2.639e-01 3.221e-01 3.581e-01 3.581e-01 3.221e-01 - 2.639e-01 2.418e-01 2.190e-01 2.084e-01 2.166e-01 2.253e-01 - 2.553e-01 2.621e-01 2.492e-01 2.701e-01 2.701e-01 2.492e-01 - 2.519e-01 2.209e-01 2.084e-01 2.183e-01 2.084e-01 2.209e-01 - 2.519e-01 2.807e-01 3.266e-01 3.513e-01 3.266e-01 2.807e-01 - 2.519e-01 2.209e-01 2.084e-01 2.183e-01 2.084e-01 2.209e-01 - 2.519e-01 2.807e-01 3.266e-01 3.513e-01 3.266e-01 2.807e-01 - 2.418e-01 2.190e-01 2.084e-01 2.166e-01 2.253e-01 2.553e-01 - 2.621e-01 2.492e-01 2.701e-01 2.701e-01 2.492e-01 2.621e-01 - 2.553e-01 2.253e-01 2.166e-01 2.084e-01 2.190e-01 2.418e-01 - 2.639e-01 3.221e-01 3.581e-01 3.581e-01 3.221e-01 2.639e-01 - 2.418e-01 2.209e-01 2.253e-01 2.458e-01 2.599e-01 2.542e-01 - 2.054e-01 1.939e-01 2.123e-01 1.939e-01 2.054e-01 2.542e-01 - 2.599e-01 2.458e-01 2.253e-01 2.209e-01 2.418e-01 2.511e-01 - 2.968e-01 3.341e-01 3.311e-01 3.341e-01 2.968e-01 2.511e-01 - 2.519e-01 2.553e-01 2.599e-01 2.296e-01 1.885e-01 1.424e-01 - 1.122e-01 1.243e-01 1.243e-01 1.122e-01 1.424e-01 1.885e-01 - 2.296e-01 2.599e-01 2.553e-01 2.519e-01 2.639e-01 2.968e-01 - 3.358e-01 3.365e-01 3.365e-01 3.358e-01 2.968e-01 2.639e-01 - 2.621e-01 2.542e-01 1.885e-01 1.137e-01 6.925e-02 3.227e-02 - 6.839e-03 -4.236e-04 6.839e-03 3.227e-02 6.925e-02 1.137e-01 - 1.885e-01 2.542e-01 2.621e-01 2.807e-01 3.221e-01 3.341e-01 - 3.365e-01 3.389e-01 3.365e-01 3.341e-01 3.221e-01 2.807e-01 - 2.054e-01 1.424e-01 6.925e-02 1.424e-02 -3.703e-02 -8.381e-02 - -1.223e-01 -1.223e-01 -8.381e-02 -3.703e-02 1.424e-02 6.925e-02 - 1.424e-01 2.054e-01 2.492e-01 3.266e-01 3.581e-01 3.311e-01 - 3.365e-01 3.365e-01 3.311e-01 3.581e-01 3.266e-01 2.492e-01 - 1.122e-01 3.227e-02 -3.703e-02 -1.260e-01 -1.897e-01 -2.248e-01 - -2.443e-01 -2.248e-01 -1.897e-01 -1.260e-01 -3.703e-02 3.227e-02 - 1.122e-01 1.939e-01 2.701e-01 3.513e-01 3.581e-01 3.341e-01 - 3.358e-01 3.341e-01 3.581e-01 3.513e-01 2.701e-01 1.939e-01 - 6.839e-03 -8.381e-02 -1.897e-01 -2.895e-01 -3.341e-01 -3.614e-01 - -3.614e-01 -3.341e-01 -2.895e-01 -1.897e-01 -8.381e-02 6.839e-03 - 1.243e-01 2.123e-01 2.701e-01 3.266e-01 3.221e-01 2.968e-01 - 2.968e-01 3.221e-01 3.266e-01 2.701e-01 2.123e-01 1.243e-01 - -1.223e-01 -2.248e-01 -3.341e-01 -4.091e-01 -4.562e-01 -4.792e-01 - -4.562e-01 -4.091e-01 -3.341e-01 -2.248e-01 -1.223e-01 -4.236e-04 - 1.243e-01 1.939e-01 2.492e-01 2.807e-01 2.639e-01 2.511e-01 - 2.639e-01 2.807e-01 2.492e-01 1.939e-01 1.243e-01 -4.236e-04 - -3.728e-01 -4.895e-01 -5.706e-01 -6.205e-01 -6.378e-01 -6.205e-01 - -5.706e-01 -4.895e-01 -3.728e-01 -2.345e-01 -8.537e-02 4.675e-02 - 1.552e-01 2.503e-01 2.615e-01 2.418e-01 2.405e-01 2.418e-01 - 2.615e-01 2.503e-01 1.552e-01 4.675e-02 -8.537e-02 -2.345e-01 - -4.895e-01 -5.994e-01 -6.685e-01 -7.034e-01 -7.034e-01 -6.685e-01 - -5.994e-01 -4.895e-01 -3.486e-01 -1.954e-01 -4.386e-02 7.876e-02 - 2.024e-01 2.672e-01 2.366e-01 2.190e-01 2.190e-01 2.366e-01 - 2.672e-01 2.024e-01 7.876e-02 -4.386e-02 -1.954e-01 -3.486e-01 - -5.706e-01 -6.685e-01 -7.302e-01 -7.536e-01 -7.302e-01 -6.685e-01 - -5.706e-01 -4.426e-01 -3.067e-01 -1.429e-01 7.587e-03 1.187e-01 - 2.299e-01 2.494e-01 2.160e-01 2.084e-01 2.160e-01 2.494e-01 - 2.299e-01 1.187e-01 7.587e-03 -1.429e-01 -3.067e-01 -4.426e-01 - -6.205e-01 -7.034e-01 -7.536e-01 -7.536e-01 -7.034e-01 -6.205e-01 - -5.068e-01 -3.818e-01 -2.358e-01 -6.287e-02 5.602e-02 1.574e-01 - 2.414e-01 2.344e-01 2.166e-01 2.166e-01 2.344e-01 2.414e-01 - 1.574e-01 5.602e-02 -6.287e-02 -2.358e-01 -3.818e-01 -5.068e-01 - -6.378e-01 -7.034e-01 -7.302e-01 -7.034e-01 -6.378e-01 -5.471e-01 - -4.259e-01 -2.828e-01 -1.196e-01 1.777e-02 1.147e-01 2.184e-01 - 2.511e-01 2.253e-01 2.160e-01 2.253e-01 2.511e-01 2.184e-01 - 1.147e-01 1.777e-02 -1.196e-01 -2.828e-01 -4.259e-01 -5.471e-01 - -6.205e-01 -6.685e-01 -6.685e-01 -6.205e-01 -5.471e-01 -4.475e-01 - -3.114e-01 -1.630e-01 -2.321e-02 8.620e-02 1.855e-01 2.588e-01 - 2.553e-01 2.366e-01 2.366e-01 2.553e-01 2.588e-01 1.855e-01 - 8.620e-02 -2.321e-02 -1.630e-01 -3.114e-01 -4.475e-01 -5.471e-01 - -5.706e-01 -5.994e-01 -5.706e-01 -5.068e-01 -4.259e-01 -3.114e-01 - -1.860e-01 -6.017e-02 6.825e-02 1.580e-01 2.208e-01 2.621e-01 - 2.615e-01 2.556e-01 2.615e-01 2.621e-01 2.208e-01 1.580e-01 - 6.825e-02 -6.017e-02 -1.860e-01 -3.114e-01 -4.259e-01 -5.068e-01 - -4.895e-01 -4.895e-01 -4.426e-01 -3.818e-01 -2.828e-01 -1.630e-01 - -6.017e-02 6.678e-02 1.765e-01 2.168e-01 2.492e-01 2.759e-01 - 2.740e-01 2.740e-01 2.759e-01 2.492e-01 2.168e-01 1.765e-01 - 6.678e-02 -6.017e-02 -1.630e-01 -2.828e-01 -3.818e-01 -4.426e-01 - -3.728e-01 -3.486e-01 -3.067e-01 -2.358e-01 -1.196e-01 -2.321e-02 - 6.825e-02 1.765e-01 2.412e-01 2.701e-01 2.977e-01 3.091e-01 - 3.124e-01 3.091e-01 2.977e-01 2.701e-01 2.412e-01 1.765e-01 - 6.825e-02 -2.321e-02 -1.196e-01 -2.358e-01 -3.067e-01 -3.486e-01 - -2.345e-01 -1.954e-01 -1.429e-01 -6.287e-02 1.777e-02 8.620e-02 - 1.580e-01 2.168e-01 2.701e-01 3.093e-01 3.216e-01 3.349e-01 - 3.349e-01 3.216e-01 3.093e-01 2.701e-01 2.168e-01 1.580e-01 - 8.620e-02 1.777e-02 -6.287e-02 -1.429e-01 -1.954e-01 -2.345e-01 - -8.537e-02 -4.386e-02 7.587e-03 5.602e-02 1.147e-01 1.855e-01 - 2.208e-01 2.492e-01 2.977e-01 3.216e-01 3.302e-01 3.396e-01 - 3.302e-01 3.216e-01 2.977e-01 2.492e-01 2.208e-01 1.855e-01 - 1.147e-01 5.602e-02 7.587e-03 -4.386e-02 -8.537e-02 -1.034e-01 - 4.675e-02 7.876e-02 1.187e-01 1.574e-01 2.184e-01 2.588e-01 - 2.621e-01 2.759e-01 3.091e-01 3.349e-01 3.396e-01 3.396e-01 - 3.349e-01 3.091e-01 2.759e-01 2.621e-01 2.588e-01 2.184e-01 - 1.574e-01 1.187e-01 7.876e-02 4.675e-02 4.178e-02 4.178e-02 - 1.552e-01 2.024e-01 2.299e-01 2.414e-01 2.511e-01 2.553e-01 - 2.615e-01 2.740e-01 3.124e-01 3.349e-01 3.302e-01 3.349e-01 - 3.124e-01 2.740e-01 2.615e-01 2.553e-01 2.511e-01 2.414e-01 - 2.299e-01 2.024e-01 1.552e-01 1.418e-01 1.500e-01 1.418e-01 - 2.503e-01 2.672e-01 2.494e-01 2.344e-01 2.253e-01 2.366e-01 - 2.556e-01 2.740e-01 3.091e-01 3.216e-01 3.216e-01 3.091e-01 - 2.740e-01 2.556e-01 2.366e-01 2.253e-01 2.344e-01 2.494e-01 - 2.672e-01 2.503e-01 2.182e-01 2.165e-01 2.165e-01 2.182e-01 - 2.615e-01 2.366e-01 2.160e-01 2.166e-01 2.160e-01 2.366e-01 - 2.615e-01 2.759e-01 2.977e-01 3.093e-01 2.977e-01 2.759e-01 - 2.615e-01 2.366e-01 2.160e-01 2.166e-01 2.160e-01 2.366e-01 - 2.615e-01 2.759e-01 2.977e-01 3.093e-01 2.977e-01 2.759e-01 - 2.418e-01 2.190e-01 2.084e-01 2.166e-01 2.253e-01 2.553e-01 - 2.621e-01 2.492e-01 2.701e-01 2.701e-01 2.492e-01 2.621e-01 - 2.553e-01 2.253e-01 2.166e-01 2.084e-01 2.190e-01 2.418e-01 - 2.639e-01 3.221e-01 3.581e-01 3.581e-01 3.221e-01 2.639e-01 - 2.405e-01 2.190e-01 2.160e-01 2.344e-01 2.511e-01 2.588e-01 - 2.208e-01 2.168e-01 2.412e-01 2.168e-01 2.208e-01 2.588e-01 - 2.511e-01 2.344e-01 2.160e-01 2.190e-01 2.405e-01 2.375e-01 - 2.810e-01 3.199e-01 3.155e-01 3.199e-01 2.810e-01 2.375e-01 - 2.418e-01 2.366e-01 2.494e-01 2.414e-01 2.184e-01 1.855e-01 - 1.580e-01 1.765e-01 1.765e-01 1.580e-01 1.855e-01 2.184e-01 - 2.414e-01 2.494e-01 2.366e-01 2.418e-01 2.375e-01 2.615e-01 - 3.086e-01 2.890e-01 2.890e-01 3.086e-01 2.615e-01 2.375e-01 - 2.615e-01 2.672e-01 2.299e-01 1.574e-01 1.147e-01 8.620e-02 - 6.825e-02 6.678e-02 6.825e-02 8.620e-02 1.147e-01 1.574e-01 - 2.299e-01 2.672e-01 2.615e-01 2.639e-01 2.810e-01 3.086e-01 - 3.042e-01 2.861e-01 3.042e-01 3.086e-01 2.810e-01 2.639e-01 - 2.503e-01 2.024e-01 1.187e-01 5.602e-02 1.777e-02 -2.321e-02 - -6.017e-02 -6.017e-02 -2.321e-02 1.777e-02 5.602e-02 1.187e-01 - 2.024e-01 2.503e-01 2.759e-01 3.221e-01 3.199e-01 2.890e-01 - 2.861e-01 2.861e-01 2.890e-01 3.199e-01 3.221e-01 2.759e-01 - 1.552e-01 7.876e-02 7.587e-03 -6.287e-02 -1.196e-01 -1.630e-01 - -1.860e-01 -1.630e-01 -1.196e-01 -6.287e-02 7.587e-03 7.876e-02 - 1.552e-01 2.182e-01 2.977e-01 3.581e-01 3.155e-01 2.890e-01 - 3.042e-01 2.890e-01 3.155e-01 3.581e-01 2.977e-01 2.182e-01 - 4.675e-02 -4.386e-02 -1.429e-01 -2.358e-01 -2.828e-01 -3.114e-01 - -3.114e-01 -2.828e-01 -2.358e-01 -1.429e-01 -4.386e-02 4.675e-02 - 1.418e-01 2.165e-01 3.093e-01 3.581e-01 3.199e-01 3.086e-01 - 3.086e-01 3.199e-01 3.581e-01 3.093e-01 2.165e-01 1.418e-01 - -8.537e-02 -1.954e-01 -3.067e-01 -3.818e-01 -4.259e-01 -4.475e-01 - -4.259e-01 -3.818e-01 -3.067e-01 -1.954e-01 -8.537e-02 4.178e-02 - 1.500e-01 2.165e-01 2.977e-01 3.221e-01 2.810e-01 2.615e-01 - 2.810e-01 3.221e-01 2.977e-01 2.165e-01 1.500e-01 4.178e-02 - -2.345e-01 -3.486e-01 -4.426e-01 -5.068e-01 -5.471e-01 -5.471e-01 - -5.068e-01 -4.426e-01 -3.486e-01 -2.345e-01 -1.034e-01 4.178e-02 - 1.418e-01 2.182e-01 2.759e-01 2.639e-01 2.375e-01 2.375e-01 - 2.639e-01 2.759e-01 2.182e-01 1.418e-01 4.178e-02 -1.034e-01 - -5.909e-01 -7.385e-01 -8.599e-01 -9.316e-01 -9.316e-01 -8.599e-01 - 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1.105e-01 7.386e-02 5.784e-02 5.574e-02 5.784e-02 - 1.795e-01 2.111e-01 2.286e-01 2.414e-01 2.599e-01 2.672e-01 - 2.504e-01 2.455e-01 2.619e-01 2.544e-01 2.544e-01 2.619e-01 - 2.455e-01 2.504e-01 2.672e-01 2.599e-01 2.414e-01 2.286e-01 - 2.111e-01 1.795e-01 1.588e-01 1.524e-01 1.524e-01 1.588e-01 - 2.504e-01 2.565e-01 2.494e-01 2.458e-01 2.494e-01 2.565e-01 - 2.504e-01 2.426e-01 2.377e-01 2.316e-01 2.377e-01 2.426e-01 - 2.504e-01 2.565e-01 2.494e-01 2.458e-01 2.494e-01 2.565e-01 - 2.504e-01 2.426e-01 2.377e-01 2.316e-01 2.377e-01 2.426e-01 - 2.556e-01 2.366e-01 2.253e-01 2.344e-01 2.494e-01 2.672e-01 - 2.503e-01 2.182e-01 2.165e-01 2.165e-01 2.182e-01 2.503e-01 - 2.672e-01 2.494e-01 2.344e-01 2.253e-01 2.366e-01 2.556e-01 - 2.740e-01 3.091e-01 3.216e-01 3.216e-01 3.091e-01 2.740e-01 - 2.418e-01 2.209e-01 2.253e-01 2.458e-01 2.599e-01 2.542e-01 - 2.054e-01 1.939e-01 2.123e-01 1.939e-01 2.054e-01 2.542e-01 - 2.599e-01 2.458e-01 2.253e-01 2.209e-01 2.418e-01 2.511e-01 - 2.968e-01 3.341e-01 3.311e-01 3.341e-01 2.968e-01 2.511e-01 - 2.418e-01 2.366e-01 2.494e-01 2.414e-01 2.184e-01 1.855e-01 - 1.580e-01 1.765e-01 1.765e-01 1.580e-01 1.855e-01 2.184e-01 - 2.414e-01 2.494e-01 2.366e-01 2.418e-01 2.375e-01 2.615e-01 - 3.086e-01 2.890e-01 2.890e-01 3.086e-01 2.615e-01 2.375e-01 - 2.556e-01 2.565e-01 2.286e-01 1.674e-01 1.363e-01 1.157e-01 - 9.828e-02 9.690e-02 9.828e-02 1.157e-01 1.363e-01 1.674e-01 - 2.286e-01 2.565e-01 2.556e-01 2.511e-01 2.615e-01 3.086e-01 - 2.999e-01 2.657e-01 2.999e-01 3.086e-01 2.615e-01 2.511e-01 - 2.504e-01 2.111e-01 1.395e-01 8.353e-02 5.652e-02 1.880e-02 - -1.932e-02 -1.932e-02 1.880e-02 5.652e-02 8.353e-02 1.395e-01 - 2.111e-01 2.504e-01 2.740e-01 2.968e-01 3.086e-01 2.999e-01 - 2.792e-01 2.792e-01 2.999e-01 3.086e-01 2.968e-01 2.740e-01 - 1.795e-01 1.105e-01 4.072e-02 -2.533e-02 -8.069e-02 -1.270e-01 - -1.493e-01 -1.270e-01 -8.069e-02 -2.533e-02 4.072e-02 1.105e-01 - 1.795e-01 2.426e-01 3.091e-01 3.341e-01 2.890e-01 2.657e-01 - 2.792e-01 2.657e-01 2.890e-01 3.341e-01 3.091e-01 2.426e-01 - 7.386e-02 -1.458e-02 -1.143e-01 -2.064e-01 -2.592e-01 -2.892e-01 - -2.892e-01 -2.592e-01 -2.064e-01 -1.143e-01 -1.458e-02 7.386e-02 - 1.588e-01 2.377e-01 3.216e-01 3.311e-01 2.890e-01 2.999e-01 - 2.999e-01 2.890e-01 3.311e-01 3.216e-01 2.377e-01 1.588e-01 - -6.380e-02 -1.853e-01 -3.022e-01 -3.828e-01 -4.362e-01 -4.618e-01 - -4.362e-01 -3.828e-01 -3.022e-01 -1.853e-01 -6.380e-02 5.784e-02 - 1.524e-01 2.316e-01 3.216e-01 3.341e-01 3.086e-01 3.086e-01 - 3.086e-01 3.341e-01 3.216e-01 2.316e-01 1.524e-01 5.784e-02 - -2.345e-01 -3.661e-01 -4.743e-01 -5.599e-01 -6.198e-01 -6.198e-01 - -5.599e-01 -4.743e-01 -3.661e-01 -2.345e-01 -8.842e-02 5.574e-02 - 1.524e-01 2.377e-01 3.091e-01 2.968e-01 2.615e-01 2.615e-01 - 2.968e-01 3.091e-01 2.377e-01 1.524e-01 5.574e-02 -8.842e-02 - -4.150e-01 -5.541e-01 -6.697e-01 -7.580e-01 -7.911e-01 -7.580e-01 - -6.697e-01 -5.541e-01 -4.150e-01 -2.557e-01 -8.842e-02 5.784e-02 - 1.588e-01 2.426e-01 2.740e-01 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1.395e-01 1.574e-01 1.885e-01 2.024e-01 - 1.795e-01 1.706e-01 1.875e-01 1.801e-01 1.801e-01 1.875e-01 - 1.706e-01 1.795e-01 2.024e-01 1.885e-01 1.574e-01 1.395e-01 - 1.148e-01 8.394e-02 7.361e-02 6.723e-02 6.723e-02 7.361e-02 - 1.757e-01 2.111e-01 2.299e-01 2.296e-01 2.299e-01 2.111e-01 - 1.757e-01 1.706e-01 1.727e-01 1.646e-01 1.727e-01 1.706e-01 - 1.757e-01 2.111e-01 2.299e-01 2.296e-01 2.299e-01 2.111e-01 - 1.757e-01 1.706e-01 1.727e-01 1.646e-01 1.727e-01 1.706e-01 - 2.504e-01 2.672e-01 2.599e-01 2.414e-01 2.286e-01 2.111e-01 - 1.795e-01 1.588e-01 1.524e-01 1.524e-01 1.588e-01 1.795e-01 - 2.111e-01 2.286e-01 2.414e-01 2.599e-01 2.672e-01 2.504e-01 - 2.455e-01 2.619e-01 2.544e-01 2.544e-01 2.619e-01 2.455e-01 - 2.615e-01 2.553e-01 2.511e-01 2.414e-01 2.299e-01 2.024e-01 - 1.552e-01 1.418e-01 1.500e-01 1.418e-01 1.552e-01 2.024e-01 - 2.299e-01 2.414e-01 2.511e-01 2.553e-01 2.615e-01 2.740e-01 - 3.124e-01 3.349e-01 3.302e-01 3.349e-01 3.124e-01 2.740e-01 - 2.519e-01 2.553e-01 2.599e-01 2.296e-01 1.885e-01 1.424e-01 - 1.122e-01 1.243e-01 1.243e-01 1.122e-01 1.424e-01 1.885e-01 - 2.296e-01 2.599e-01 2.553e-01 2.519e-01 2.639e-01 2.968e-01 - 3.358e-01 3.365e-01 3.365e-01 3.358e-01 2.968e-01 2.639e-01 - 2.615e-01 2.672e-01 2.299e-01 1.574e-01 1.147e-01 8.620e-02 - 6.825e-02 6.678e-02 6.825e-02 8.620e-02 1.147e-01 1.574e-01 - 2.299e-01 2.672e-01 2.615e-01 2.639e-01 2.810e-01 3.086e-01 - 3.042e-01 2.861e-01 3.042e-01 3.086e-01 2.810e-01 2.639e-01 - 2.504e-01 2.111e-01 1.395e-01 8.353e-02 5.652e-02 1.880e-02 - -1.932e-02 -1.932e-02 1.880e-02 5.652e-02 8.353e-02 1.395e-01 - 2.111e-01 2.504e-01 2.740e-01 2.968e-01 3.086e-01 2.999e-01 - 2.792e-01 2.792e-01 2.999e-01 3.086e-01 2.968e-01 2.740e-01 - 1.757e-01 1.148e-01 5.433e-02 -8.731e-03 -6.509e-02 -1.118e-01 - -1.328e-01 -1.118e-01 -6.509e-02 -8.731e-03 5.433e-02 1.148e-01 - 1.757e-01 2.455e-01 3.124e-01 3.358e-01 3.042e-01 2.792e-01 - 2.800e-01 2.792e-01 3.042e-01 3.358e-01 3.124e-01 2.455e-01 - 8.394e-02 6.608e-03 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4.675e-02 4.178e-02 4.178e-02 4.675e-02 7.876e-02 1.187e-01 - 1.574e-01 2.184e-01 2.588e-01 2.621e-01 2.759e-01 3.091e-01 - 3.349e-01 3.396e-01 3.396e-01 3.349e-01 3.091e-01 2.759e-01 - 2.621e-01 2.542e-01 1.885e-01 1.137e-01 6.925e-02 3.227e-02 - 6.839e-03 -4.236e-04 6.839e-03 3.227e-02 6.925e-02 1.137e-01 - 1.885e-01 2.542e-01 2.621e-01 2.807e-01 3.221e-01 3.341e-01 - 3.365e-01 3.389e-01 3.365e-01 3.341e-01 3.221e-01 2.807e-01 - 2.503e-01 2.024e-01 1.187e-01 5.602e-02 1.777e-02 -2.321e-02 - -6.017e-02 -6.017e-02 -2.321e-02 1.777e-02 5.602e-02 1.187e-01 - 2.024e-01 2.503e-01 2.759e-01 3.221e-01 3.199e-01 2.890e-01 - 2.861e-01 2.861e-01 2.890e-01 3.199e-01 3.221e-01 2.759e-01 - 1.795e-01 1.105e-01 4.072e-02 -2.533e-02 -8.069e-02 -1.270e-01 - -1.493e-01 -1.270e-01 -8.069e-02 -2.533e-02 4.072e-02 1.105e-01 - 1.795e-01 2.426e-01 3.091e-01 3.341e-01 2.890e-01 2.657e-01 - 2.792e-01 2.657e-01 2.890e-01 3.341e-01 3.091e-01 2.426e-01 - 8.394e-02 6.608e-03 -9.286e-02 -1.941e-01 -2.505e-01 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-6.77626e-21 0 + 0.99825 0 0 0.00606302 0 0 -6.77626e-21 0 0 + 0.978782 0 0 0 0 0 0 0 + 0.978782 0 0 0 0 2.71051e-20 0 + 0.978782 0 0 -2.71051e-20 0 0 + 0.997963 0 0 2.07622e-20 0 + 0.998115 0 0 0 + 0.998115 0 0 + 0.997963 0 + 0.998115 diff --git a/tests/integrate/307_NO_GO_OH/result.ref b/tests/integrate/307_NO_GO_OH/result.ref index 4257400dbc..be1e51d391 100644 --- a/tests/integrate/307_NO_GO_OH/result.ref +++ b/tests/integrate/307_NO_GO_OH/result.ref @@ -1,7 +1,7 @@ etotref -204.1062806122546 etotperatomref -102.0531403061 -CompareH_pass 0 -CompareS_pass 0 +CompareH_pass 1 +CompareS_pass 1 pointgroupref T_d spacegroupref O_h nksibzref 1 diff --git a/tests/integrate/312_NO_GO_wfc_file/LOWF_GAMMA_S1.txt b/tests/integrate/312_NO_GO_wfc_file/LOWF_GAMMA_S1.txt deleted file mode 100644 index 6f05ab2ae5..0000000000 --- a/tests/integrate/312_NO_GO_wfc_file/LOWF_GAMMA_S1.txt +++ /dev/null @@ -1,22 +0,0 @@ -4 (number of bands) -10 (number of orbitals) -1 (band) --7.57096415e-01 (Ry) -2.00000000e+00 (Occupations) --5.37362289e-01 -3.68451648e-02 -1.55131570e-02 -2.64865890e-16 1.05515886e-16 --5.37362289e-01 -3.68451648e-02 1.55131570e-02 2.31512618e-16 -9.17998044e-17 -2 (band) -3.05607270e-01 (Ry) -0.00000000e+00 (Occupations) -1.86655079e+00 -5.99493369e-01 6.23278504e-02 -6.10257790e-16 -1.07130366e-15 --1.86655079e+00 5.99493369e-01 6.23278504e-02 -9.70034830e-16 3.67511274e-16 -3 (band) -7.03394915e-01 (Ry) -0.00000000e+00 (Occupations) -3.77198799e-02 5.60791988e-01 2.09803877e-02 4.76540590e-17 -1.21321449e-16 -3.77198799e-02 5.60791988e-01 -2.09803877e-02 -8.28199028e-16 8.17735629e-17 -4 (band) -1.63463390e+00 (Ry) -0.00000000e+00 (Occupations) -1.12080703e+00 -7.94507151e-01 6.75140264e-01 -8.64606026e-16 -1.08079951e-15 --1.12080703e+00 7.94507151e-01 6.75140264e-01 -2.39467947e-15 1.47720374e-16 \ No newline at end of file diff --git a/tests/integrate/312_NO_GO_wfc_ienvelope/LOWF_GAMMA_S1.txt b/tests/integrate/312_NO_GO_wfc_ienvelope/LOWF_GAMMA_S1.txt deleted file mode 100644 index 6f05ab2ae5..0000000000 --- a/tests/integrate/312_NO_GO_wfc_ienvelope/LOWF_GAMMA_S1.txt +++ /dev/null @@ -1,22 +0,0 @@ -4 (number of bands) -10 (number of orbitals) -1 (band) --7.57096415e-01 (Ry) -2.00000000e+00 (Occupations) --5.37362289e-01 -3.68451648e-02 -1.55131570e-02 -2.64865890e-16 1.05515886e-16 --5.37362289e-01 -3.68451648e-02 1.55131570e-02 2.31512618e-16 -9.17998044e-17 -2 (band) -3.05607270e-01 (Ry) -0.00000000e+00 (Occupations) -1.86655079e+00 -5.99493369e-01 6.23278504e-02 -6.10257790e-16 -1.07130366e-15 --1.86655079e+00 5.99493369e-01 6.23278504e-02 -9.70034830e-16 3.67511274e-16 -3 (band) -7.03394915e-01 (Ry) -0.00000000e+00 (Occupations) -3.77198799e-02 5.60791988e-01 2.09803877e-02 4.76540590e-17 -1.21321449e-16 -3.77198799e-02 5.60791988e-01 -2.09803877e-02 -8.28199028e-16 8.17735629e-17 -4 (band) -1.63463390e+00 (Ry) -0.00000000e+00 (Occupations) -1.12080703e+00 -7.94507151e-01 6.75140264e-01 -8.64606026e-16 -1.08079951e-15 --1.12080703e+00 7.94507151e-01 6.75140264e-01 -2.39467947e-15 1.47720374e-16 \ No newline at end of file diff --git a/tests/integrate/312_NO_GO_wfc_istate/LOWF_GAMMA_S1.txt b/tests/integrate/312_NO_GO_wfc_istate/LOWF_GAMMA_S1.txt deleted file mode 100644 index 6f05ab2ae5..0000000000 --- a/tests/integrate/312_NO_GO_wfc_istate/LOWF_GAMMA_S1.txt +++ /dev/null @@ -1,22 +0,0 @@ -4 (number of bands) -10 (number of orbitals) -1 (band) --7.57096415e-01 (Ry) -2.00000000e+00 (Occupations) --5.37362289e-01 -3.68451648e-02 -1.55131570e-02 -2.64865890e-16 1.05515886e-16 --5.37362289e-01 -3.68451648e-02 1.55131570e-02 2.31512618e-16 -9.17998044e-17 -2 (band) -3.05607270e-01 (Ry) -0.00000000e+00 (Occupations) -1.86655079e+00 -5.99493369e-01 6.23278504e-02 -6.10257790e-16 -1.07130366e-15 --1.86655079e+00 5.99493369e-01 6.23278504e-02 -9.70034830e-16 3.67511274e-16 -3 (band) -7.03394915e-01 (Ry) -0.00000000e+00 (Occupations) -3.77198799e-02 5.60791988e-01 2.09803877e-02 4.76540590e-17 -1.21321449e-16 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(Occupations) --3.64651189e-02 -5.58469078e-01 -2.64548038e-02 -5.47981135e-16 6.48096889e-17 --3.64651189e-02 -5.58469078e-01 2.64548038e-02 -4.95153470e-18 7.06211027e-17 -4 (band) -1.96389784e+00 (Ry) -0.00000000e+00 (Occupations) -1.26652517e+00 -9.10167235e-01 6.18452659e-01 1.02138681e-15 1.56970423e-17 --1.26652517e+00 9.10167235e-01 6.18452659e-01 1.31898805e-15 2.77656413e-16 diff --git a/tests/integrate/312_NO_GO_wfc_out/result.ref b/tests/integrate/312_NO_GO_wfc_out/result.ref index 62f1529801..c963692be4 100644 --- a/tests/integrate/312_NO_GO_wfc_out/result.ref +++ b/tests/integrate/312_NO_GO_wfc_out/result.ref @@ -1,4 +1,4 @@ etotref -31.58774083965451 etotperatomref -15.7938704198 -Compare_wfc_lcao_pass 0 +Compare_wfc_lcao_pass 1 totaltimeref 0.18682 diff --git a/tests/integrate/313_NO_GO_mulliken/mulliken.txt.ref b/tests/integrate/313_NO_GO_mulliken/mulliken.txt.ref index 701879ec80..695bb0d2f9 100644 --- a/tests/integrate/313_NO_GO_mulliken/mulliken.txt.ref +++ b/tests/integrate/313_NO_GO_mulliken/mulliken.txt.ref @@ -5,28 +5,28 @@ Decomposed Mulliken populations 0 Zeta of H Spin 1 s 0 0.998 sum over m 0.998 -s 1 -0.005203 - sum over m -0.005203 +s 1 -0.005243 + sum over m -0.005243 sum over m+zeta 0.9928 -px 0 0.007171 +px 0 0.007207 py 0 0 pz 0 0 - sum over m 0.007171 - sum over m+zeta 0.007171 + sum over m 0.007207 + sum over m+zeta 0.007207 Total Charge on atom: H 1 1 Zeta of H Spin 1 s 0 0.998 sum over m 0.998 -s 1 -0.005203 - sum over m -0.005203 +s 1 -0.005243 + sum over m -0.005243 sum over m+zeta 0.9928 -px 0 0.007171 +px 0 0.007207 py 0 0 pz 0 0 - sum over m 0.007171 - sum over m+zeta 0.007171 + sum over m 0.007207 + sum over m+zeta 0.007207 Total Charge on atom: H 1 diff --git a/tests/integrate/313_NO_GO_mulliken/result.ref b/tests/integrate/313_NO_GO_mulliken/result.ref index fcff1bcabb..38967132dd 100644 --- a/tests/integrate/313_NO_GO_mulliken/result.ref +++ b/tests/integrate/313_NO_GO_mulliken/result.ref @@ -2,5 +2,5 @@ etotref 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-1.2680754355387485743378306e-02 1.5164658695323081361028272e-02 -1.7689650959512745465040950e-01 5.2619274002837435055823789e-01 -2.4058549421287756669984859e-02 5.3415061297231454517930871e-02 -1.2224686322005937338247561e-03 2.7210885931454732548917530e-03 1.5077564307882210942191037e-02 -3.3503866703396049941954260e-02 -4 (band) -1.4507645657785255277616443e+00 (Ry) -0.0000000000000000000000000e+00 (Occupations) -9.7233991855685186767033201e-01 4.8555204553451358773230595e-01 9.2363913267733233070089227e-01 5.5560245761752402593458555e-01 3.6485880397471165403899818e-01 1.9033439010883118625017119e-01 1.8622534574122662220929669e-02 9.7486457715419885111662879e-03 -2.2952394556457553220774059e-01 -1.1998632384737360767612557e-01 --9.7233991622071536120586188e-01 -4.8555204463786311164241738e-01 -9.2363913671338382371800435e-01 -5.5560246025893333943201924e-01 3.6485880274256876631966406e-01 1.9033437985777365564210584e-01 1.8622533277855856520544009e-02 9.7486490440591745676446322e-03 -2.2952394810698717453334439e-01 -1.1998633516500806228677334e-01 -5 (band) -1.8654632548928786750508380e+00 (Ry) -0.0000000000000000000000000e+00 (Occupations) --3.4705354450737056076770060e-04 -3.8650818799058819091873929e-05 -4.0810181825126743034026777e-04 -5.2862228472476748369316031e-06 -1.1356116277872311398633443e-02 -5.7680053306335661925108305e-04 5.8305422404309015238510483e-01 2.8853872020933372249951177e-02 2.9166191282912031640384143e-02 1.4526859949759473363689599e-03 -3.4705506312508770713071149e-04 3.8651650204914005104495089e-05 4.0809928864169483890556034e-04 5.2857456172221638733815102e-06 -1.1356114880492016588897641e-02 -5.7679832505612611565776193e-04 5.8305421742026286580085070e-01 2.8853873623785348395687222e-02 2.9166189690224251368499964e-02 1.4526851996826588633848765e-03 -1 (index of k points) -0 0 0 -5 (number of bands) -10 (number of orbitals) -1 (band) --9.4055137950025669013598417e-01 (Ry) -1.0000000000000000000000000e+00 (Occupations) -4.8719319982868647400664486e-01 -2.3719934875648479577492367e-01 -5.5642997085106990495795287e-02 5.2794988628289164778184528e-02 2.1458288655339878558958588e-02 -1.2488675487192159307969774e-02 1.0851744757485754649950493e-03 -6.3359719826392834479689142e-04 -1.3421777758595565890886725e-02 7.8248232745786565345280650e-03 -4.8719320464434012762922066e-01 -2.3719934947496576493897180e-01 -5.5642994433514642027560626e-02 5.2794986976846022819209736e-02 -2.1458290692361433465995546e-02 1.2488676499140751938177196e-02 -1.0851756142404096923403944e-03 6.3359770173373130240646045e-04 1.3421778406777931311189000e-02 -7.8248236080923419533128538e-03 -2 (band) -3.7860498541207633638183694e-02 (Ry) -1.0000000000000000000000000e+00 (Occupations) --1.6394435131409561545723363e+00 2.0479223499751234016663659e-01 -5.2324725080118561493236484e-01 5.5629754150585533634121305e-02 -1.3053607056610972911303570e-02 5.5105895157167887003085704e-04 -6.6841781381764937223360912e-04 3.1817538670651470582642628e-05 8.1786536581710048143811775e-03 -3.5916368216789526816509759e-04 -1.6394435127114450612140217e+00 -2.0479223398906554187703932e-01 5.2324725086293233378142986e-01 -5.5629756521764467391832909e-02 -1.3053609061573819699608734e-02 5.5105994821973711475515678e-04 -6.6841846728353526696508879e-04 3.1817651540802914674442581e-05 8.1786533360566401190672181e-03 -3.5916404002005002365355280e-04 -3 (band) -6.0515809624590644055786015e-01 (Ry) -0.0000000000000000000000000e+00 (Occupations) --1.7696380308275357767788805e-02 1.1838611091940369132724520e-02 1.5507811371186350224427031e-01 5.3378484879996890288822442e-01 -2.2618683555455078304508021e-02 -5.3421750150001799661847457e-02 -1.1518794240420919886003226e-03 -2.7154110976473680959253354e-03 1.4196333606586309175612293e-02 3.3461524059679254028409900e-02 --1.7696375977065779278030178e-02 1.1838609696462753725909600e-02 1.5507810778049549438328825e-01 5.3378483962880618474144967e-01 2.2618682898049954910213444e-02 5.3421742336196058331676539e-02 1.1518792606003286100452287e-03 2.7154136852062392588902373e-03 -1.4196330838131000426360906e-02 -3.3461530697933609956873369e-02 -4 (band) -1.4553547099566692679672997e+00 (Ry) -0.0000000000000000000000000e+00 (Occupations) -8.0740345678692682085397792e-01 -7.3558286621644941583042510e-01 8.1866104186686816657214649e-01 -7.3637536898023436826576926e-01 2.8145273484380944895022481e-01 -2.7224550738276265260395803e-01 1.4414872712754343841989879e-02 -1.3893002887053734067945854e-02 -1.7745239570863774458686635e-01 1.7120879241843459106497960e-01 --8.0740345513197087079504399e-01 7.3558286571270958820178976e-01 -8.1866104628127289721817306e-01 7.3637536972328276885235709e-01 2.8145272591334619116665294e-01 -2.7224550101387406941810809e-01 1.4414877088808432381572544e-02 -1.3893003548710118263964652e-02 -1.7745240983500853992893553e-01 1.7120879905439145840517767e-01 -5 (band) -1.8699406950828334483816207e+00 (Ry) -0.0000000000000000000000000e+00 (Occupations) --4.9427218391496875802941513e-05 3.4379226746704286219596947e-04 -1.1573065477227461610621080e-05 3.9478828803276167901809002e-04 -9.7833917157281753002040503e-04 1.1343463915379907100411394e-02 4.9511220089399211874425788e-02 -5.8164986826662978813828886e-01 2.4853402617717700040511630e-03 -2.9105177342272872675899009e-02 -4.9428186836540266189347209e-05 -3.4379439806633181825681889e-04 1.1572317144140934080140219e-05 -3.9478458452906384397451678e-04 -9.7833613437113813721124345e-04 1.1343461190037975802602510e-02 4.9511223220360077446056124e-02 -5.8164986340142865728353172e-01 2.4853392745318968193313225e-03 -2.9105175421469363372661832e-02 -1 (index of k points) -0 0 0 -5 (number of bands) -10 (number of orbitals) -1 (band) --9.9158484576321415104871448e-01 (Ry) -1.0000000000000000000000000e+00 (Occupations) -4.8004126807729630144194743e-01 2.4847582135382478840668341e-01 -3.7557673330135515898930976e-02 1.2700915836094423417429455e-03 2.0737474560732778450233837e-02 8.4051624836593234052495305e-03 1.0499650740315852586598266e-03 4.2576445355400676859303211e-04 -1.2991239083523771144501602e-02 -5.2699686637840597105975071e-03 -4.8004127232563098548467906e-01 2.4847582540178569932010078e-01 -3.7557668395671775507516088e-02 1.2700955330334946780102001e-03 -2.0737475716597293662335488e-02 -8.4051640927217691895423357e-03 -1.0499666354887797047740206e-03 -4.2576528983040353316252835e-04 1.2991238544292354681330970e-02 5.2699683138293530043627655e-03 -2 (band) -8.5014578830671268250274153e-03 (Ry) -1.0000000000000000000000000e+00 (Occupations) --1.6793287125537779136408290e+00 2.1072647225382779012647916e-01 -5.5473430165947001935222715e-01 5.0129694103823604911518430e-02 -3.4969273628092753525287151e-02 -1.4753903910468700935720854e-02 -1.7727595353085863569969627e-03 -7.4670789477763218743716633e-04 2.1864029873335671244616307e-02 9.2389415791182018244942498e-03 -1.6793287115868700265508551e+00 -2.1072647238874503416994344e-01 5.5473430088917585756291828e-01 -5.0129695297054438496431317e-02 -3.4969275153327511462819643e-02 -1.4753904309833892893877305e-02 -1.7727613425452398709936119e-03 -7.4670820566538566222941631e-04 2.1864030754320262078804760e-02 9.2389427830244855166519358e-03 -3 (band) -5.7348182995287966257080825e-01 (Ry) -0.0000000000000000000000000e+00 (Occupations) --3.8403866645441299410013158e-02 -1.0525181640924134718328986e-02 4.3449475858752756307623599e-01 3.6043112124493226211541241e-01 -4.1343217845737946503081872e-02 -2.7047929912618211972796800e-02 -2.0990145321478741180509786e-03 -1.3844528182455724182875478e-03 2.5875052136110382461353652e-02 1.7021884062813831539617837e-02 --3.8403862970402477539089148e-02 -1.0525186885494638294735736e-02 4.3449475429499778700304091e-01 3.6043111691236207061450614e-01 4.1343212861084006892742337e-02 2.7047927850995429760461164e-02 2.0990166744069426070506967e-03 1.3844561580561457001664616e-03 -2.5875059185792029931016955e-02 -1.7021889884427765515795272e-02 -4 (band) -1.4205151262082389429508567e+00 (Ry) -0.0000000000000000000000000e+00 (Occupations) --3.8314945448533105354371742e-01 -9.6579120285636166354237275e-01 -4.5991250181588488876727183e-01 -9.7886097884831402282657109e-01 -1.5889905321754280165258422e-01 -3.5798966498578044248546348e-01 -8.0907977250660387258385242e-03 -1.8330368212309711140051149e-02 9.9709290960384597268806317e-02 2.2571325703244074500908312e-01 -3.8314945335204858567479391e-01 9.6579119982364958207909922e-01 4.5991250245308190613968691e-01 9.7886098298022106156679456e-01 -1.5889904415367375745127276e-01 -3.5798965954933392730197284e-01 -8.0908012851554026584333101e-03 -1.8330370663241148110333967e-02 9.9709300530598884981792196e-02 2.2571326972392130594258219e-01 -5 (band) -1.8244896377095836115245220e+00 (Ry) -0.0000000000000000000000000e+00 (Occupations) -3.4236933503873202919859375e-04 4.3883007185606994751334020e-05 3.8488546861461403079604504e-04 1.9758452038915809997974421e-05 1.1303237945245583895292896e-02 1.4956713216687411889538328e-03 -5.7882281746025476820705080e-01 -7.6397274370925985498281818e-02 -2.8973100328972951206241149e-02 -3.8262204176996469744131968e-03 --3.4237272015672095366520256e-04 -4.3884003339110382610564060e-05 -3.8488010687585494200291247e-04 -1.9758056697035883408908319e-05 1.1303233817600018273896723e-02 1.4956682794832728070066885e-03 -5.7882281486455910979316286e-01 -7.6397277064104485155837665e-02 -2.8973098214858643978386610e-02 -3.8262197928989700665414198e-03 diff --git a/tests/integrate/tools/catch_properties.sh b/tests/integrate/tools/catch_properties.sh index 1af0c538c8..c6084efec3 100755 --- a/tests/integrate/tools/catch_properties.sh +++ b/tests/integrate/tools/catch_properties.sh @@ -134,7 +134,7 @@ fi if ! test -z "$out_pot" && [ $out_pot == 1 ]; then pot1ref=refSPIN1_POT.cube pot1cal=OUT.autotest/SPIN1_POT.cube - python3 ../tools/CompareFile.py $pot1ref $pot1cal 3 + python3 ../tools/CompareFile.py $pot1ref $pot1cal 8 echo "ComparePot1_pass $?" >>$1 fi @@ -206,7 +206,7 @@ if ! test -z "$has_hs" && [ $has_hs == 1 ]; then scal=OUT.autotest/data-1-S fi - python3 ../tools/CompareFile.py $href $hcal 6 + python3 ../tools/CompareFile.py $href $hcal 8 echo "CompareH_pass $?" >>$1 python3 ../tools/CompareFile.py $sref $scal 8 echo "CompareS_pass $?" >>$1 @@ -296,8 +296,8 @@ fi # echo "$has_lowf" ## test out_wfc_lcao > 0 if ! test -z "$has_lowf" && [ $has_lowf == 1 ]; then if ! test -z "$gamma_only" && [ $gamma_only == 1 ]; then - wfc_cal=OUT.autotest/LOWF_GAMMA_S1.txt - wfc_ref=LOWF_GAMMA_S1.txt.ref + wfc_cal=OUT.autotest/LOWF_GAMMA_S1.dat + wfc_ref=LOWF_GAMMA_S1.dat.ref else if ! test -z "$out_app_flag" && [ $out_app_flag == 0 ]; then wfc_name=10_LOWF_K_1 @@ -315,9 +315,9 @@ if ! test -z "$has_lowf" && [ $has_lowf == 1 ]; then printf "\n" } else {print $0} - }' OUT.autotest/"$wfc_name".txt > OUT.autotest/"$wfc_name"_mod.txt - wfc_cal=OUT.autotest/"$wfc_name"_mod.txt - wfc_ref="$wfc_name"_mod.txt.ref + }' OUT.autotest/"$wfc_name".dat > OUT.autotest/"$wfc_name"_mod.dat + wfc_cal=OUT.autotest/"$wfc_name"_mod.dat + wfc_ref="$wfc_name"_mod.dat.ref fi python3 ../tools/CompareFile.py $wfc_cal $wfc_ref 8 -abs 1 From 35d31067a0eaa0456bac896540e9bd87f33ce0d8 Mon Sep 17 00:00:00 2001 From: sunliang98 <1700011430@pku.edu.cn> Date: Sat, 16 Sep 2023 16:39:07 +0800 Subject: [PATCH 06/33] Change examples/bsse/water/result.ref --- examples/bsse/water/result.ref | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/examples/bsse/water/result.ref b/examples/bsse/water/result.ref index 5cc1c2f3ac..c55d539446 100644 --- a/examples/bsse/water/result.ref +++ b/examples/bsse/water/result.ref @@ -1 +1 @@ --13.3178 +-13.3783 From ccbc1c02c1c4a415447fa752d9036c350689fb35 Mon Sep 17 00:00:00 2001 From: Qianruipku Date: Sat, 16 Sep 2023 20:15:21 +0800 Subject: [PATCH 07/33] fix compiling --- source/Makefile.Objects | 3 +- .../module_mixing/broyden_mixing.h | 16 ++-- source/module_base/module_mixing/mixing.h | 10 +- .../module_base/module_mixing/plain_mixing.h | 3 +- .../module_charge/charge_mixing.cpp | 4 +- source/module_elecstate/test/CMakeLists.txt | 2 - source/module_ri/CMakeLists.txt | 1 + source/module_ri/Exx_LRI_interface.hpp | 18 +--- source/module_ri/Mix_DMk_2D.cpp | 16 ++-- source/module_ri/Mix_DMk_2D.h | 23 ++--- source/module_ri/Mix_DMk_2D.hpp | 25 ----- source/module_ri/Mix_Data.h | 50 ---------- source/module_ri/Mix_Data.hpp | 91 ------------------- source/module_ri/Mix_Matrix.cpp | 44 +++++++++ source/module_ri/Mix_Matrix.h | 53 +++++++++++ source/module_ri/RPA_LRI.hpp | 2 +- source/module_ri/test/CMakeLists.txt | 2 +- source/module_ri/test/dm_mixing_test.cpp | 58 ++---------- 18 files changed, 146 insertions(+), 275 deletions(-) delete mode 100644 source/module_ri/Mix_DMk_2D.hpp delete mode 100644 source/module_ri/Mix_Data.h delete mode 100644 source/module_ri/Mix_Data.hpp create mode 100644 source/module_ri/Mix_Matrix.cpp create mode 100644 source/module_ri/Mix_Matrix.h diff --git a/source/Makefile.Objects b/source/Makefile.Objects index 5054394b70..e4ab6c7be5 100644 --- a/source/Makefile.Objects +++ b/source/Makefile.Objects @@ -459,7 +459,8 @@ OBJS_MODULE_RI=conv_coulomb_pot_k.o\ Matrix_Orbs21.o\ Matrix_Orbs22.o\ RI_2D_Comm.o\ - Mix_DMk_2D.o + Mix_DMk_2D.o\ + Mix_Matrix.o\ OBJS_PARALLEL=parallel_common.o\ parallel_global.o\ diff --git a/source/module_base/module_mixing/broyden_mixing.h b/source/module_base/module_mixing/broyden_mixing.h index 46d6979993..4fbfa8ef9d 100644 --- a/source/module_base/module_mixing/broyden_mixing.h +++ b/source/module_base/module_mixing/broyden_mixing.h @@ -21,17 +21,18 @@ namespace Base_Mixing * alpha{ij} = * beta{ij} = inv(alpha){ij} * c{mk} = - * gamma{mn} = \sum_k c{mk} * beta{kn} + * gamma{mn} = \sum_k c{mk} * beta{kn} * n{m+1} = n_in{m} + mixing_beta*F{m} - \sum_n gamma{mn} * (dn_in{n} + mixing_beta*dF{n}) * mixing_data{i} = n_in{i} + mixing_beta*F{i} - * n{m+1} = \sum_i coef{i} * mixing_data{i} + * n{m+1} = \sum_i coef{i} * mixing_data{i} */ class Broyden_Mixing : public Mixing { public: - Broyden_Mixing(const int& mixing_ndim) + Broyden_Mixing(const int& mixing_ndim, const double& mixing_beta) { this->mixing_ndim = mixing_ndim; + this->mixing_beta = mixing_beta; this->coef = std::vector(mixing_ndim); this->beta = ModuleBase::matrix(mixing_ndim, mixing_ndim, true); } @@ -165,14 +166,15 @@ class Broyden_Mixing : public Mixing if (mdata.ndim_previous > 0) { const int ndim_previous = mdata.ndim_previous; + const int previous = mdata.index_move(-1); ModuleBase::matrix beta_tmp(ndim_previous, ndim_previous); - //beta(i, j) = + // beta(i, j) = for (int i = 0; i < ndim_previous; ++i) { FPTYPE* dFi = FP_dF + i * length; for (int j = i; j < ndim_previous; ++j) { - if (i < ndim_previous - 1 && j < ndim_previous - 1) + if (i != previous && j != previous) { beta_tmp(i, j) = beta(i, j); } @@ -206,7 +208,7 @@ class Broyden_Mixing : public Mixing FPTYPE* dFi = FP_dF + i * length; work[i] = inner_dot(dFi, FP_F); } - //gamma[i] = \sum_j beta_tmp(i,j) * work[j] + // gamma[i] = \sum_j beta_tmp(i,j) * work[j] std::vector gamma(ndim_previous); container::BlasConnector::gemv('N', ndim_previous, @@ -225,7 +227,7 @@ class Broyden_Mixing : public Mixing { coef[mdata.index_move(-i)] = gamma[mdata.index_move(-i - 1)] - gamma[mdata.index_move(-i)]; } - coef[mdata.index_move(-ndim_previous)] = -gamma[mdata.index_move(-ndim_previous)]; + coef[mdata.index_move(-ndim_previous)] = -gamma[mdata.index_move(-ndim_previous)]; delete[] work; delete[] iwork; diff --git a/source/module_base/module_mixing/mixing.h b/source/module_base/module_mixing/mixing.h index ed94b40dfe..5f4ad5e3c3 100644 --- a/source/module_base/module_mixing/mixing.h +++ b/source/module_base/module_mixing/mixing.h @@ -23,13 +23,13 @@ class Mixing /** * @brief init mixing data - * + * * @param mdata mixing data * @param length the length of each vector * @param type_size size of type - * + * */ - virtual void init_mixing_data(Mixing_Data& mdata, const int& length, const size_t& type_size) + virtual void init_mixing_data(Mixing_Data& mdata, const int& length, const size_t& type_size) const { mdata.resize(mixing_ndim, length, type_size); } @@ -76,7 +76,7 @@ class Mixing void mix_data(const Mixing_Data& mdata, double* data_mix) { double* FP_data = static_cast(mdata.data); - if(mdata.ndim_use == 1) + if (mdata.ndim_use == 1) { for (int i = 0; i < mdata.length; ++i) data_mix[i] = FP_data[i]; @@ -97,7 +97,7 @@ class Mixing void mix_data(const Mixing_Data& mdata, std::complex* data_mix) { std::complex* FP_data = static_cast*>(mdata.data); - if(mdata.ndim_use == 1) + if (mdata.ndim_use == 1) { for (int i = 0; i < mdata.length; ++i) data_mix[i] = FP_data[i]; diff --git a/source/module_base/module_mixing/plain_mixing.h b/source/module_base/module_mixing/plain_mixing.h index 6104b4d78b..d68afb17e3 100644 --- a/source/module_base/module_mixing/plain_mixing.h +++ b/source/module_base/module_mixing/plain_mixing.h @@ -14,8 +14,9 @@ namespace Base_Mixing class Plain_Mixing : public Mixing { public: - Plain_Mixing() + Plain_Mixing(const double& mixing_beta) { + this->mixing_beta = mixing_beta; this->mixing_ndim = 1; this->coef = std::vector(1, 1.0); diff --git a/source/module_elecstate/module_charge/charge_mixing.cpp b/source/module_elecstate/module_charge/charge_mixing.cpp index 398e49716a..ffce381b26 100644 --- a/source/module_elecstate/module_charge/charge_mixing.cpp +++ b/source/module_elecstate/module_charge/charge_mixing.cpp @@ -40,11 +40,11 @@ void Charge_Mixing::set_mixing(const std::string& mixing_mode_in, if (this->mixing_mode == "broyden") { - this->mixing = new Base_Mixing::Broyden_Mixing(this->mixing_ndim); + this->mixing = new Base_Mixing::Broyden_Mixing(this->mixing_ndim, this->mixing_beta); } else if (this->mixing_mode == "plain") { - this->mixing = new Base_Mixing::Plain_Mixing(); + this->mixing = new Base_Mixing::Plain_Mixing(this->mixing_beta); } // else if(this->mixing_mode == "pulay") // { diff --git a/source/module_elecstate/test/CMakeLists.txt b/source/module_elecstate/test/CMakeLists.txt index 7de565770e..6beb502a1f 100644 --- a/source/module_elecstate/test/CMakeLists.txt +++ b/source/module_elecstate/test/CMakeLists.txt @@ -86,8 +86,6 @@ AddTest( LIBS base ${math_libs} psi device planewave_serial cell_info SOURCES charge_mixing_test.cpp ../module_charge/charge_mixing.cpp - ../module_charge/charge_broyden.cpp - ../module_charge/charge_pulay.cpp ../../module_io/output.cpp ) diff --git a/source/module_ri/CMakeLists.txt b/source/module_ri/CMakeLists.txt index 8ef3f56cc3..0bc54be3be 100644 --- a/source/module_ri/CMakeLists.txt +++ b/source/module_ri/CMakeLists.txt @@ -6,6 +6,7 @@ if (ENABLE_LIBRI) RI_2D_Comm.cpp exx_lip.cpp Mix_DMk_2D.cpp + Mix_Matrix.cpp ) if(ENABLE_LCAO) diff --git a/source/module_ri/Exx_LRI_interface.hpp b/source/module_ri/Exx_LRI_interface.hpp index 63341eb947..8ddd6b4cbc 100644 --- a/source/module_ri/Exx_LRI_interface.hpp +++ b/source/module_ri/Exx_LRI_interface.hpp @@ -58,22 +58,11 @@ void Exx_LRI_Interface::exx_beforescf(const K_Vectors& kv, const Charge_M exx_lri->mix_DMk_2D.set_nks(kv.nks, GlobalV::GAMMA_ONLY_LOCAL); if(GlobalC::exx_info.info_global.separate_loop) { - if(GlobalC::exx_info.info_global.mixing_beta_for_loop1==1.0) - exx_lri->mix_DMk_2D.set_mixing_mode(Mixing_Mode::No); - else - exx_lri->mix_DMk_2D.set_mixing_mode(Mixing_Mode::Plain) - .set_mixing_beta(GlobalC::exx_info.info_global.mixing_beta_for_loop1); + exx_lri->mix_DMk_2D.set_mixing(nullptr); } else { - if(chgmix.get_mixing_mode() == "plain") - exx_lri->mix_DMk_2D.set_mixing_mode(Mixing_Mode::Plain); - else if(chgmix.get_mixing_mode() == "pulay") - exx_lri->mix_DMk_2D.set_mixing_mode(Mixing_Mode::Pulay); - else - throw std::invalid_argument( - "mixing_mode = " + chgmix.get_mixing_mode() + ", mix_DMk_2D unsupported.\n" - + std::string(__FILE__) + " line " + std::to_string(__LINE__)); + exx_lri->mix_DMk_2D.set_mixing(chgmix.mixing); } } // for exx two_level scf @@ -88,9 +77,6 @@ void Exx_LRI_Interface::exx_eachiterinit(const Local_Orbital_Charge& loc, { if (!GlobalC::exx_info.info_global.separate_loop && exx_lri->two_level_step) { - exx_lri->mix_DMk_2D.set_mixing_beta(chgmix.get_mixing_beta()); - if(chgmix.get_mixing_mode() == "pulay") - exx_lri->mix_DMk_2D.set_coef_pulay(iter, chgmix); const bool flag_restart = (iter==1) ? true : false; if(GlobalV::GAMMA_ONLY_LOCAL) exx_lri->mix_DMk_2D.mix(loc.dm_gamma, flag_restart); diff --git a/source/module_ri/Mix_DMk_2D.cpp b/source/module_ri/Mix_DMk_2D.cpp index ad56cdfdc6..ee11b27bb9 100644 --- a/source/module_ri/Mix_DMk_2D.cpp +++ b/source/module_ri/Mix_DMk_2D.cpp @@ -17,15 +17,15 @@ Mix_DMk_2D &Mix_DMk_2D::set_nks(const int nks, const bool gamma_only_in) return *this; } -Mix_DMk_2D &Mix_DMk_2D::set_mixing_mode(const Mixing_Mode mixing_mode) +Mix_DMk_2D &Mix_DMk_2D::set_mixing(Base_Mixing::Mixing* mixing_in) { - ModuleBase::TITLE("Mix_DMk_2D","set_mixing_mode"); + ModuleBase::TITLE("Mix_DMk_2D","set_mixing"); if(this->gamma_only) - for(Mix_Data &mix_one : this->mix_DMk_gamma) - mix_one.mixing_mode = mixing_mode; + for(Mix_Matrix &mix_one : this->mix_DMk_gamma) + mix_one.init(mixing_in); else - for(Mix_Data &mix_one : this->mix_DMk_k) - mix_one.mixing_mode = mixing_mode; + for(Mix_Matrix &mix_one : this->mix_DMk_k) + mix_one.init(mixing_in); return *this; } @@ -33,10 +33,10 @@ Mix_DMk_2D &Mix_DMk_2D::set_mixing_beta(const double mixing_beta) { ModuleBase::TITLE("Mix_DMk_2D","set_mixing_beta"); if(this->gamma_only) - for(Mix_Data &mix_one : this->mix_DMk_gamma) + for(Mix_Matrix &mix_one : this->mix_DMk_gamma) mix_one.mixing_beta = mixing_beta; else - for(Mix_Data &mix_one : this->mix_DMk_k) + for(Mix_Matrix &mix_one : this->mix_DMk_k) mix_one.mixing_beta = mixing_beta; return *this; } diff --git a/source/module_ri/Mix_DMk_2D.h b/source/module_ri/Mix_DMk_2D.h index 5c8d4114d6..2a8e0ce4bd 100644 --- a/source/module_ri/Mix_DMk_2D.h +++ b/source/module_ri/Mix_DMk_2D.h @@ -6,7 +6,8 @@ #ifndef MIX_DMK_2D_H #define MIX_DMK_2D_H -#include "Mix_Data.h" +#include "Mix_Matrix.h" +#include "module_base/module_mixing/mixing.h" #include "module_base/matrix.h" #include "module_base/complexmatrix.h" @@ -25,10 +26,10 @@ class Mix_DMk_2D /** * @brief Sets the mixing mode. - * @param mixing_mode Mixing mode. + * @param Mixing Mixing pointer. * @return Reference to the current object. */ - Mix_DMk_2D &set_mixing_mode(const Mixing_Mode mixing_mode); + Mix_DMk_2D &set_mixing(Base_Mixing::Mixing* mixing_in); /** * @brief Sets the mixing beta. @@ -37,16 +38,6 @@ class Mix_DMk_2D */ Mix_DMk_2D &set_mixing_beta(const double mixing_beta); - /** - * @brief Sets the pulay mixing coefficients from class Charge_Mixing. - * @tparam ChgMix Type of the charge mixing coefficient. - * @param iter Iteration step, start from 1. - * @param chr_mix Object of Charge_Mixing. - * @return Reference to the current object. - */ - template - Mix_DMk_2D &set_coef_pulay(const int iter, const ChgMix& chr_mix); - /** * @brief Mixes the double density matrix. * @param dm Double Density matrix. @@ -73,11 +64,9 @@ class Mix_DMk_2D std::vector get_DMk_k_out() const; private: - std::vector> mix_DMk_gamma; - std::vector> mix_DMk_k; + std::vector> mix_DMk_gamma; + std::vector> mix_DMk_k; bool gamma_only; }; -#include "Mix_DMk_2D.hpp" - #endif \ No newline at end of file diff --git a/source/module_ri/Mix_DMk_2D.hpp b/source/module_ri/Mix_DMk_2D.hpp deleted file mode 100644 index d24905fa15..0000000000 --- a/source/module_ri/Mix_DMk_2D.hpp +++ /dev/null @@ -1,25 +0,0 @@ -//======================= -// AUTHOR : Peize Lin -// DATE : 2023-05-09 -//======================= - -#include "Mix_DMk_2D.h" -#include "module_base/tool_title.h" - -#ifndef MIX_DMK_2D_HPP -#define MIX_DMK_2D_HPP - -template -Mix_DMk_2D& Mix_DMk_2D::set_coef_pulay(const int iter, const ChgMix& chr_mix) -{ - ModuleBase::TITLE("Mix_DMk_2D","set_coef_pulay"); - if(this->gamma_only) - for(Mix_Data &mix_one : this->mix_DMk_gamma) - mix_one.set_coef_pulay(iter, chr_mix); - else - for(Mix_Data &mix_one : this->mix_DMk_k) - mix_one.set_coef_pulay(iter, chr_mix); - return *this; -} - -#endif \ No newline at end of file diff --git a/source/module_ri/Mix_Data.h b/source/module_ri/Mix_Data.h deleted file mode 100644 index 8fd0339eed..0000000000 --- a/source/module_ri/Mix_Data.h +++ /dev/null @@ -1,50 +0,0 @@ -//======================= -// AUTHOR : Peize Lin -// DATE : 2023-05-09 -//======================= - -#ifndef MIX_DATA_H -#define MIX_DATA_H - -#include -#include - -enum class Mixing_Mode{No, Plain, Pulay}; - - class Charge_Mixing; - -template -class Mix_Data -{ -public: - Mixing_Mode mixing_mode = Mixing_Mode::No; - double mixing_beta = 1.0; - const Tdata &get_data_out() const { return this->data_out; } - - /** - * @brief Mixes the input data according to the set mixing mode. - * @param data_in Input data to be mixed. - * @param flag_restart Flag indicating whether restart mixing. - */ - void mix(const Tdata &data_in, const bool flag_restart); - - /** - * @brief Sets the pulay mixing coefficients from class Charge_Mixing. - * @tparam ChgMix Type of the charge mixing coefficient. - * @param iter Iteration step, start from 1. - * @param chr_mix Object of Charge_Mixing. - */ - template - void set_coef_pulay(const int iter, const ChgMix& chr_mix); - -private: - Tdata data_out; - std::deque data_pulay_list; - std::vector coef_pulay_list; - - void pulay_mixing(const Tdata &data_in, const bool flag_restart); -}; - -#include "Mix_Data.hpp" - -#endif \ No newline at end of file diff --git a/source/module_ri/Mix_Data.hpp b/source/module_ri/Mix_Data.hpp deleted file mode 100644 index cebd40b2fc..0000000000 --- a/source/module_ri/Mix_Data.hpp +++ /dev/null @@ -1,91 +0,0 @@ -//======================= -// AUTHOR : Peize Lin -// DATE : 2023-05-09 -//======================= - -#ifndef MIX_DATA_HPP -#define MIX_DATA_HPP - -#include "Mix_Data.h" -#include "module_base/tool_title.h" -#include "module_elecstate/module_charge/charge_mixing.h" - -template -void Mix_Data::mix(const Tdata &data_in, const bool flag_restart) -{ - ModuleBase::TITLE("Mix_Data","mix"); - switch(this->mixing_mode) - { - case Mixing_Mode::No: - this->data_out = data_in; - break; - case Mixing_Mode::Plain: - if(flag_restart) - this->data_out = data_in; - else - this->data_out = this->mixing_beta * data_in - + (1-this->mixing_beta) * this->data_out; - break; - case Mixing_Mode::Pulay: - this->pulay_mixing(data_in, flag_restart); - break; - default: - throw std::domain_error(std::string(__FILE__)+" line "+std::to_string(__LINE__)); break; - } -} - -template -void Mix_Data::pulay_mixing(const Tdata &data_in, const bool flag_restart) -{ - ModuleBase::TITLE("Mix_Data","pulay_mixing"); - if(flag_restart) - { - this->data_pulay_list.clear(); - this->data_out = data_in; - } - else - { - this->data_pulay_list.push_back( - this->mixing_beta * data_in - + (1-this->mixing_beta) * this->data_out); - //while(this->data_pulay_list.size() > this->coef_pulay_list.size()) - if(this->data_pulay_list.size() == 1+this->coef_pulay_list.size()) - this->data_pulay_list.pop_front(); - assert(this->data_pulay_list.size() == this->coef_pulay_list.size()); - assert(this->coef_pulay_list.size() > 0); - - this->data_out = this->coef_pulay_list[0] * this->data_pulay_list[0]; - for(std::size_t i=1; idata_pulay_list.size(); ++i) - this->data_out += this->coef_pulay_list[i] * this->data_pulay_list[i]; - } -} - -template -template -void Mix_Data::set_coef_pulay(const int iter, const ChgMix& chr_mix) -{ - ModuleBase::TITLE("Mix_Data","set_coef_pulay"); - const std::size_t coef_size = std::min(iter-1, chr_mix.get_mixing_ndim()); - assert(coef_size>=0); - this->coef_pulay_list.resize(coef_size); - if(coef_size==1) - { - this->coef_pulay_list[0] = 1; - } - else if(coef_size>1) - { - auto pos_mod = [](const int i, const int N) ->int { return (i%N+N)%N; }; - auto index = [&](const int i) -> int - { - const int alpha_size = coef_size-1; - const int alpha_begin = chr_mix.get_idstep() - alpha_size; - return pos_mod( alpha_begin+i, chr_mix.get_dstep() ); - }; - this->coef_pulay_list[0] = -chr_mix.get_alpha()[index(0)]; - for(std::size_t i=1; i<=coef_size-2; ++i) - this->coef_pulay_list[i] = ( chr_mix.get_alpha()[index(i-1)] - chr_mix.get_alpha()[index(i)] ); - this->coef_pulay_list[coef_size-1] = 1+chr_mix.get_alpha()[index(coef_size-2)]; - } -} - -#endif \ No newline at end of file diff --git a/source/module_ri/Mix_Matrix.cpp b/source/module_ri/Mix_Matrix.cpp new file mode 100644 index 0000000000..eccbc2b864 --- /dev/null +++ b/source/module_ri/Mix_Matrix.cpp @@ -0,0 +1,44 @@ +//======================= +// AUTHOR : Peize Lin +// DATE : 2023-05-09 +//======================= + +#ifndef MIX_DATA_HPP +#define MIX_DATA_HPP + +#include "Mix_Matrix.h" +#include "module_base/matrix.h" +#include "module_base/complexmatrix.h" +#include "module_base/tool_title.h" + +template +void Mix_Matrix::mix(const Tdata &data_in, const bool flag_restart) +{ + ModuleBase::TITLE("Mix_Matrix","mix"); + if(separate_loop) + { + this->mixing = new Base_Mixing::Plain_Mixing(this->mixing_beta); + } + + if(flag_restart) + { + this->data_out = data_in; + this->mixing->init_mixing_data(this->matrix_data, data_in.nc*data_in.nr, sizeof(*data_in.c)); + } + else + { + this->mixing->push_data(this->matrix_data, data_out.c, data_in.c, nullptr, false); + this->mixing->mix_data(this->matrix_data, data_in.c); + } + + if(separate_loop) + { + delete this->mixing; + this->mixing = nullptr; + } +} + +template class Mix_Matrix; +template class Mix_Matrix; + +#endif \ No newline at end of file diff --git a/source/module_ri/Mix_Matrix.h b/source/module_ri/Mix_Matrix.h new file mode 100644 index 0000000000..820a6c47f2 --- /dev/null +++ b/source/module_ri/Mix_Matrix.h @@ -0,0 +1,53 @@ +//======================= +// AUTHOR : Peize Lin +// DATE : 2023-05-09 +//======================= + +#ifndef MIX_MATRIX_H +#define MIX_MATRIX_H + +#include + +#include "module_base/module_mixing/mixing.h" +#include "module_base/module_mixing/plain_mixing.h" +template +class Mix_Matrix +{ + public: + /** + * @brief init Mix_Matrix with Mixing pointer + * + * @param mixing_in Mixing pointer + */ + void init(Base_Mixing::Mixing* mixing_in) + { + this->mixing = mixing_in; + if (this->mixing == nullptr) + this->separate_loop = true; + } + /** + * @brief Get the data out object + * + * @return const Tdata& + */ + const Tdata& get_data_out() const + { + return this->data_out; + } + + /** + * @brief Mixes the input data according to the set mixing mode. + * @param data_in Input data to be mixed. + * @param flag_restart Flag indicating whether restart mixing. + */ + void mix(const Tdata& data_in, const bool flag_restart); + + double mixing_beta = 1.0; + + private: + Tdata data_out; + Base_Mixing::Mixing* mixing = nullptr; + Base_Mixing::Mixing_Data matrix_data; + bool separate_loop = false; +}; +#endif \ No newline at end of file diff --git a/source/module_ri/RPA_LRI.hpp b/source/module_ri/RPA_LRI.hpp index a794b9b8f6..f6e57574fc 100644 --- a/source/module_ri/RPA_LRI.hpp +++ b/source/module_ri/RPA_LRI.hpp @@ -64,7 +64,7 @@ void RPA_LRI::cal_postSCF_exx(const Local_Orbital_Charge& loc, const Parallel_Orbitals& pv) { exx_lri_rpa.mix_DMk_2D.set_nks(kv.nks, GlobalV::GAMMA_ONLY_LOCAL); - exx_lri_rpa.mix_DMk_2D.set_mixing_mode(Mixing_Mode::No); + exx_lri_rpa.mix_DMk_2D.set_mixing(nullptr); if(GlobalV::GAMMA_ONLY_LOCAL) exx_lri_rpa.mix_DMk_2D.mix(loc.dm_gamma, true); else diff --git a/source/module_ri/test/CMakeLists.txt b/source/module_ri/test/CMakeLists.txt index 07b5e864d2..94c25481e3 100644 --- a/source/module_ri/test/CMakeLists.txt +++ b/source/module_ri/test/CMakeLists.txt @@ -4,5 +4,5 @@ remove_definitions(-D__ROCM) AddTest( TARGET dm_mixing_test LIBS base ${math_libs} device - SOURCES dm_mixing_test.cpp ../Mix_DMk_2D.cpp + SOURCES dm_mixing_test.cpp ../Mix_DMk_2D.cpp ../Mix_Matrix.cpp ) \ No newline at end of file diff --git a/source/module_ri/test/dm_mixing_test.cpp b/source/module_ri/test/dm_mixing_test.cpp index 6f0df94b4b..508f7951c0 100644 --- a/source/module_ri/test/dm_mixing_test.cpp +++ b/source/module_ri/test/dm_mixing_test.cpp @@ -1,33 +1,25 @@ #include"gtest/gtest.h" #include "gmock/gmock.h" -#include "module_ri/Mix_Data.h" +#include "module_ri/Mix_Matrix.h" #include "module_ri/Mix_DMk_2D.h" class Mock_Charge_Mixing { public: MOCK_METHOD0(get_mixing_ndim, int()); - MOCK_METHOD0(get_idstep, int()); - MOCK_METHOD0(get_dstep, int()); - MOCK_METHOD0(get_alpha, double* ()); }; +enum class Mixing_Mode{No, Plain, Pulay}; + class Charge_Mixing_Helper { public: - Charge_Mixing_Helper(double mixing_beta, int mixing_ndim, int idstep, int dstep, double* alpha) : - mixing_beta(mixing_beta), mixing_ndim(mixing_ndim), idstep(idstep), dstep(dstep), alpha(alpha) {} + Charge_Mixing_Helper(double mixing_beta, int mixing_ndim) : + mixing_beta(mixing_beta), mixing_ndim(mixing_ndim){} ~Charge_Mixing_Helper() {} double mixing_beta; int mixing_ndim; - int idstep; - int dstep; - double* alpha = nullptr; int get_mixing_ndim() const { return this->mixing_ndim; } - int get_idstep() const { return this->idstep; } - int get_dstep() const { return this->dstep; } - void set_idstep(int idstep) { this->idstep = idstep; } - double* get_alpha() const { return this->alpha; } }; class DM_Mixing_Test : public testing::Test @@ -57,9 +49,9 @@ class DM_Mixing_Test : public testing::Test ModuleBase::matrix mat1_double = ModuleBase::matrix(nbasis, nbasis); ModuleBase::ComplexMatrix mat1_complex = ModuleBase::ComplexMatrix(nbasis, nbasis); - // for class Mix_Data - Mix_Data mix_data_double; - Mix_Data mix_data_complex; + // for class Mix_Matrix + Mix_Matrix mix_data_double; + Mix_Matrix mix_data_complex; // for pulay mixing std::vector simplemix_double; @@ -129,25 +121,16 @@ TEST_F(DM_Mixing_Test, MixDataTest) this->init_test(); // init mock - Charge_Mixing_Helper chr_mix(mixing_beta, mixing_ndim, 0, dstep, alpha); + Charge_Mixing_Helper chr_mix(mixing_beta, mixing_ndim); Mock_Charge_Mixing mock_chr_mix; EXPECT_CALL(mock_chr_mix, get_mixing_ndim()).WillRepeatedly(testing::Invoke(&chr_mix, &Charge_Mixing_Helper::get_mixing_ndim)); - EXPECT_CALL(mock_chr_mix, get_idstep()).WillRepeatedly(testing::Invoke(&chr_mix, &Charge_Mixing_Helper::get_idstep)); - EXPECT_CALL(mock_chr_mix, get_dstep()).WillRepeatedly(testing::Invoke(&chr_mix, &Charge_Mixing_Helper::get_dstep)); - EXPECT_CALL(mock_chr_mix, get_alpha()).WillRepeatedly(testing::Invoke(&chr_mix, &Charge_Mixing_Helper::get_alpha)); //1. double for (auto mode : { Mixing_Mode::No, Mixing_Mode::Plain, Mixing_Mode::Pulay }) { - this->mix_data_double.mixing_mode = mode; for (int iter = 1;iter < this->maxiter;++iter) { - if (mode == Mixing_Mode::Pulay) - { - chr_mix.set_idstep(iter % dstep); - mix_data_double.set_coef_pulay(iter, chr_mix); - } bool flag_restart = (iter == 1); this->mix_data_double.mix(data_ref_double[Mixing_Mode::No][iter - 1], flag_restart); ModuleBase::matrix data_out_double = mix_data_double.get_data_out(); @@ -159,14 +142,8 @@ TEST_F(DM_Mixing_Test, MixDataTest) // 2. complex for (auto mode : { Mixing_Mode::No, Mixing_Mode::Plain, Mixing_Mode::Pulay }) { - this->mix_data_complex.mixing_mode = mode; for (int iter = 1;iter < this->maxiter;++iter) { - if (mode == Mixing_Mode::Pulay) - { - chr_mix.set_idstep(iter % dstep); - mix_data_complex.set_coef_pulay(iter, chr_mix); - } bool flag_restart = (iter == 1); this->mix_data_complex.mix(data_ref_complex[Mixing_Mode::No][iter - 1], flag_restart); ModuleBase::ComplexMatrix data_out_complex = mix_data_complex.get_data_out(); @@ -187,13 +164,10 @@ TEST_F(DM_Mixing_Test, MixDMk2D) this->init_test(); // init mock - Charge_Mixing_Helper chr_mix(mixing_beta, mixing_ndim, 0, dstep, alpha); + Charge_Mixing_Helper chr_mix(mixing_beta, mixing_ndim); Mock_Charge_Mixing mock_chr_mix; EXPECT_CALL(mock_chr_mix, get_mixing_ndim()).WillRepeatedly(testing::Invoke(&chr_mix, &Charge_Mixing_Helper::get_mixing_ndim)); - EXPECT_CALL(mock_chr_mix, get_idstep()).WillRepeatedly(testing::Invoke(&chr_mix, &Charge_Mixing_Helper::get_idstep)); - EXPECT_CALL(mock_chr_mix, get_dstep()).WillRepeatedly(testing::Invoke(&chr_mix, &Charge_Mixing_Helper::get_dstep)); - EXPECT_CALL(mock_chr_mix, get_alpha()).WillRepeatedly(testing::Invoke(&chr_mix, &Charge_Mixing_Helper::get_alpha)); //1. double Mix_DMk_2D mix_dm_gamma_2d; @@ -202,15 +176,9 @@ TEST_F(DM_Mixing_Test, MixDMk2D) for (auto mode : { Mixing_Mode::No, Mixing_Mode::Plain, Mixing_Mode::Pulay }) { - mix_dm_gamma_2d.set_mixing_mode(mode); mix_dm_gamma_2d.set_mixing_beta(this->mixing_beta); for (int iter = 1;iter < this->maxiter;++iter) { - if (mode == Mixing_Mode::Pulay) - { - chr_mix.set_idstep(iter % dstep); - mix_dm_gamma_2d.set_coef_pulay(iter, chr_mix); - } std::vector dm_gamma_in(nks); for (int ik = 0;ik < nks;++ik) dm_gamma_in[ik] = this->data_ref_double[Mixing_Mode::No][iter-1]; @@ -233,15 +201,9 @@ TEST_F(DM_Mixing_Test, MixDMk2D) for (auto mode : { Mixing_Mode::No, Mixing_Mode::Plain, Mixing_Mode::Pulay }) { - mix_dm_k_2d.set_mixing_mode(mode); mix_dm_k_2d.set_mixing_beta(this->mixing_beta); for (int iter = 1;iter < this->maxiter;++iter) { - if (mode == Mixing_Mode::Pulay) - { - chr_mix.set_idstep(iter % dstep); - mix_dm_k_2d.set_coef_pulay(iter, chr_mix); - } std::vector dm_k_in(nks); for (int ik = 0;ik < nks;++ik) dm_k_in[ik] = this->data_ref_complex[Mixing_Mode::No][iter - 1]; From 023d88d1fa0eeddf94838876b34a573d530a9bcc Mon Sep 17 00:00:00 2001 From: Qianruipku Date: Sun, 17 Sep 2023 11:57:08 +0800 Subject: [PATCH 08/33] fix bug of plain mixing --- source/module_base/global_function.h | 8 +++- .../module_mixing/broyden_mixing.h | 19 ++-------- .../module_base/module_mixing/mixing_data.h | 9 ++--- .../module_elecstate/module_charge/charge.cpp | 2 + .../module_charge/charge_mixing.cpp | 38 ++++++++++++++++++- source/module_esolver/esolver_ks.cpp | 31 ++++++++------- 6 files changed, 69 insertions(+), 38 deletions(-) diff --git a/source/module_base/global_function.h b/source/module_base/global_function.h index d52193d912..051bfce457 100644 --- a/source/module_base/global_function.h +++ b/source/module_base/global_function.h @@ -126,6 +126,9 @@ template inline void ZEROS(T *u,const TI n) // Peize Lin change int to TI at 2020.03.03 { assert(n>=0); +#ifdef _OPENMP +#pragma omp parallel for schedule(static, 128) +#endif for (TI i=0;i -static inline void DCOPY( const T &a, T &b, const int &dim) +static inline void DCOPY( const T * a, T *b, const int &dim) { +#ifdef _OPENMP +#pragma omp parallel for schedule(static, 128) +#endif for (int i=0; i(dF); -#ifdef _OPENMP -#pragma omp parallel for schedule(static, 128) -#endif - for (int i = 0; i < length; ++i) - { - FP_F[i] = F_tmp[i]; - } + ModuleBase::GlobalFunc::DCOPY(F_tmp.data(), FP_F, length); } else { const int previous = mdata.index_move(-1); + ModuleBase::GlobalFunc::DCOPY(F_tmp.data(), FP_F, length); #ifdef _OPENMP #pragma omp parallel for schedule(static, 128) #endif for (int i = 0; i < length; ++i) { - FP_F[i] = F_tmp[i]; // dF{n} = F{n-1} - F{n} = -(F{n} - F{n-1}) FP_dF[previous * length + i] -= FP_F[i]; } @@ -238,13 +233,7 @@ class Broyden_Mixing : public Mixing } FPTYPE* dFstart = FP_dF + start * length; -#ifdef _OPENMP -#pragma omp parallel for schedule(static, 128) -#endif - for (int i = 0; i < length; ++i) - { - dFstart[i] = FP_F[i]; - } + ModuleBase::GlobalFunc::DCOPY(FP_F, dFstart, length); ModuleBase::timer::tick("Charge", "Broyden_mixing"); }; diff --git a/source/module_base/module_mixing/mixing_data.h b/source/module_base/module_mixing/mixing_data.h index 9b2435ac89..c3042739b1 100644 --- a/source/module_base/module_mixing/mixing_data.h +++ b/source/module_base/module_mixing/mixing_data.h @@ -3,6 +3,7 @@ #include #include "module_base/module_container/ATen/tensor.h" +#include "module_base/global_function.h" namespace Base_Mixing { @@ -50,12 +51,8 @@ class Mixing_Data this->start = (this->start + 1) % this->ndim_tot; this->ndim_use = std::min(this->ndim_use + 1, this->ndim_tot); this->ndim_previous = std::min(this->ndim_previous + 1, this->ndim_tot); - FPTYPE* FP_data = static_cast(this->data); -#ifdef _OPENMP -#pragma omp parallel for schedule(static, 128) -#endif - for (int i = 0; i < this->length; ++i) - FP_data[this->start * this->length + i] = data_in[i]; + FPTYPE* FP_data = static_cast(this->data); + ModuleBase::GlobalFunc::DCOPY(data_in, FP_data + this->start * this->length, this->length); // copy data_in to data } /** diff --git a/source/module_elecstate/module_charge/charge.cpp b/source/module_elecstate/module_charge/charge.cpp index 6db6ac8f81..825c1b57bd 100644 --- a/source/module_elecstate/module_charge/charge.cpp +++ b/source/module_elecstate/module_charge/charge.cpp @@ -153,6 +153,8 @@ void Charge::allocate(const int& nspin_in) ModuleBase::GlobalFunc::ZEROS(rhog_save[is], ngmc); if (elecstate::get_xc_func_type() == 3 || elecstate::get_xc_func_type() == 5) { + _space_kin_r = new double[nspin * nrxx]; + _space_kin_r_save = new double[nspin * nrxx]; kin_r[is] = _space_kin_r + is * nrxx; ModuleBase::GlobalFunc::ZEROS(kin_r[is], nrxx); kin_r_save[is] = _space_kin_r_save + is * nrxx; diff --git a/source/module_elecstate/module_charge/charge_mixing.cpp b/source/module_elecstate/module_charge/charge_mixing.cpp index ffce381b26..df7ed5e84c 100644 --- a/source/module_elecstate/module_charge/charge_mixing.cpp +++ b/source/module_elecstate/module_charge/charge_mixing.cpp @@ -99,11 +99,11 @@ void Charge_Mixing::auto_set(const double& bandgap_in, const UnitCell& ucell_) // 0.2 for metal and 0.7 for others if (bandgap_in * ModuleBase::Ry_to_eV < 1.0) { - this->mixing_beta = 0.2; + this->mixing->mixing_beta = this->mixing_beta = 0.2; } else { - this->mixing_beta = 0.7; + this->mixing->mixing_beta = this->mixing_beta = 0.7; } GlobalV::ofs_running << " Autoset mixing_beta to " << this->mixing_beta << std::endl; @@ -273,6 +273,24 @@ void Charge_Mixing::mix_rho(const int& iter, Charge* chr) ModuleBase::TITLE("Charge_Mixing", "mix_rho"); ModuleBase::timer::tick("Charge", "mix_rho"); + // the charge before mixing. + const int nrxx = this->rhopw->nrxx; + std::vector rho123(GlobalV::NSPIN*nrxx); + for(int is=0; isrho[is], rho123.data() + is*nrxx, nrxx); + } + } + std::vector kin_r123; + if ((XC_Functional::get_func_type() == 3 || XC_Functional::get_func_type() == 5) && mixing_tau) + { + kin_r123.resize(GlobalV::NSPIN*nrxx); + ModuleBase::GlobalFunc::DCOPY(chr->kin_r[0], kin_r123.data(), GlobalV::NSPIN * nrxx); + } + + // --------------------Mixing Body-------------------- if (GlobalV::SCF_THR_TYPE == 1) { mix_rho_recip(iter, chr); @@ -281,6 +299,22 @@ void Charge_Mixing::mix_rho(const int& iter, Charge* chr) { mix_rho_real(iter, chr); } + // --------------------------------------------------- + + // mohan add 2012-06-05 + // rho_save is the charge before mixing + for(int is=0; isrho_save[is], nrxx); + } + } + + if ((XC_Functional::get_func_type() == 3 || XC_Functional::get_func_type() == 5) && mixing_tau) + { + ModuleBase::GlobalFunc::DCOPY(kin_r123.data(), chr->kin_r_save[0], nrxx*GlobalV::NSPIN); + } if (new_e_iteration) new_e_iteration = false; diff --git a/source/module_esolver/esolver_ks.cpp b/source/module_esolver/esolver_ks.cpp index 10e893deab..9fbd310ac4 100644 --- a/source/module_esolver/esolver_ks.cpp +++ b/source/module_esolver/esolver_ks.cpp @@ -47,20 +47,6 @@ namespace ModuleESolver ///---------------------------------------------------------- p_chgmix = new Charge_Mixing(); p_chgmix->set_rhopw(this->pw_rho); - p_chgmix->set_mixing(INPUT.mixing_mode, - INPUT.mixing_beta, - INPUT.mixing_ndim, - INPUT.mixing_gg0, - INPUT.mixing_tau); - // using bandgap to auto set mixing_beta - if (std::abs(INPUT.mixing_beta + 10.0) < 1e-6) - { - p_chgmix->need_auto_set(); - } - else if (INPUT.mixing_beta > 1.0 || INPUT.mixing_beta < 0.0) - { - ModuleBase::WARNING("INPUT", "You'd better set mixing_beta to [0.0, 1.0]!"); - } ///---------------------------------------------------------- /// wavefunc @@ -84,6 +70,23 @@ namespace ModuleESolver void ESolver_KS::Init(Input& inp, UnitCell& ucell) { ESolver_FP::Init(inp,ucell); + + //------------------Charge Mixing------------------ + p_chgmix->set_mixing(INPUT.mixing_mode, + INPUT.mixing_beta, + INPUT.mixing_ndim, + INPUT.mixing_gg0, + INPUT.mixing_tau); + // using bandgap to auto set mixing_beta + if (std::abs(INPUT.mixing_beta + 10.0) < 1e-6) + { + p_chgmix->need_auto_set(); + } + else if (INPUT.mixing_beta > 1.0 || INPUT.mixing_beta < 0.0) + { + ModuleBase::WARNING("INPUT", "You'd better set mixing_beta to [0.0, 1.0]!"); + } + #ifdef USE_PAW if(GlobalV::use_paw) { From 4bf410dfdbdef13310ed7dbe6c78469ec8e97987 Mon Sep 17 00:00:00 2001 From: Qianruipku Date: Sun, 17 Sep 2023 14:02:16 +0800 Subject: [PATCH 09/33] fix bug of broyden_mixing --- .../module_mixing/broyden_mixing.h | 72 +++++++++++-------- source/module_base/module_mixing/mixing.h | 4 +- .../module_base/module_mixing/mixing_data.h | 6 +- .../module_base/module_mixing/plain_mixing.h | 2 +- 4 files changed, 47 insertions(+), 37 deletions(-) diff --git a/source/module_base/module_mixing/broyden_mixing.h b/source/module_base/module_mixing/broyden_mixing.h index 91528abd92..5c7047d540 100644 --- a/source/module_base/module_mixing/broyden_mixing.h +++ b/source/module_base/module_mixing/broyden_mixing.h @@ -1,12 +1,12 @@ #ifndef BROYDEN_MIXING_H_ #define BROYDEN_MIXING_H_ #include "mixing.h" +#include "module_base/global_function.h" #include "module_base/lapack_connector.h" #include "module_base/matrix.h" #include "module_base/memory.h" #include "module_base/timer.h" #include "module_base/tool_title.h" -#include "module_base/global_function.h" namespace Base_Mixing { @@ -33,8 +33,9 @@ class Broyden_Mixing : public Mixing Broyden_Mixing(const int& mixing_ndim, const double& mixing_beta) { this->mixing_ndim = mixing_ndim; + this->data_ndim = mixing_ndim + 1; this->mixing_beta = mixing_beta; - this->coef = std::vector(mixing_ndim); + this->coef = std::vector(mixing_ndim + 1); this->beta = ModuleBase::matrix(mixing_ndim, mixing_ndim, true); } virtual ~Broyden_Mixing() override @@ -132,15 +133,16 @@ class Broyden_Mixing : public Mixing } else { - const int previous = mdata.index_move(-1); ModuleBase::GlobalFunc::DCOPY(F_tmp.data(), FP_F, length); + this->ndim_cal_dF = std::min(this->ndim_cal_dF + 1, this->mixing_ndim); + start_dF = (this->start_dF + 1) % this->mixing_ndim; #ifdef _OPENMP #pragma omp parallel for schedule(static, 128) #endif for (int i = 0; i < length; ++i) { // dF{n} = F{n-1} - F{n} = -(F{n} - F{n-1}) - FP_dF[previous * length + i] -= FP_F[i]; + FP_dF[start_dF * length + i] -= FP_F[i]; } } }; @@ -155,21 +157,18 @@ class Broyden_Mixing : public Mixing "Mixing", "One Mixing object can only bind one Mixing_Data object to calculate coefficients"); const int length = mdata.length; - const int start = mdata.start; FPTYPE* FP_dF = static_cast(dF); FPTYPE* FP_F = static_cast(F); - if (mdata.ndim_previous > 0) + if (ndim_cal_dF > 0) { - const int ndim_previous = mdata.ndim_previous; - const int previous = mdata.index_move(-1); - ModuleBase::matrix beta_tmp(ndim_previous, ndim_previous); + ModuleBase::matrix beta_tmp(ndim_cal_dF, ndim_cal_dF); // beta(i, j) = - for (int i = 0; i < ndim_previous; ++i) + for (int i = 0; i < ndim_cal_dF; ++i) { FPTYPE* dFi = FP_dF + i * length; - for (int j = i; j < ndim_previous; ++j) + for (int j = i; j < ndim_cal_dF; ++j) { - if (i != previous && j != previous) + if (i != start_dF && j != start_dF) { beta_tmp(i, j) = beta(i, j); } @@ -177,52 +176,51 @@ class Broyden_Mixing : public Mixing beta(i, j) = beta_tmp(i, j) = inner_dot(dFi, dFj); if (j != i) { - beta(j, i) = beta_tmp(j, i) = beta_tmp(i, j); + beta_tmp(j, i) = beta_tmp(i, j); } } } - double* work = new double[ndim_previous]; - int* iwork = new int[ndim_previous]; + double* work = new double[ndim_cal_dF]; + int* iwork = new int[ndim_cal_dF]; char uu = 'U'; int info; - dsytrf_(&uu, &ndim_previous, beta_tmp.c, &ndim_previous, iwork, work, &ndim_previous, &info); + dsytrf_(&uu, &ndim_cal_dF, beta_tmp.c, &ndim_cal_dF, iwork, work, &ndim_cal_dF, &info); if (info != 0) ModuleBase::WARNING_QUIT("Charge_Mixing", "Error when factorizing beta."); - dsytri_(&uu, &ndim_previous, beta_tmp.c, &ndim_previous, iwork, work, &info); + dsytri_(&uu, &ndim_cal_dF, beta_tmp.c, &ndim_cal_dF, iwork, work, &info); if (info != 0) ModuleBase::WARNING_QUIT("Charge_Mixing", "Error when DSYTRI beta."); - for (int i = 0; i < ndim_previous; ++i) + for (int i = 0; i < ndim_cal_dF; ++i) { - for (int j = i + 1; j < ndim_previous; ++j) + for (int j = i + 1; j < ndim_cal_dF; ++j) { beta_tmp(i, j) = beta_tmp(j, i); } } - for (int i = 0; i < ndim_previous; ++i) + for (int i = 0; i < ndim_cal_dF; ++i) { FPTYPE* dFi = FP_dF + i * length; work[i] = inner_dot(dFi, FP_F); } // gamma[i] = \sum_j beta_tmp(i,j) * work[j] - std::vector gamma(ndim_previous); + std::vector gamma(ndim_cal_dF); container::BlasConnector::gemv('N', - ndim_previous, - ndim_previous, + ndim_cal_dF, + ndim_cal_dF, 1.0, beta_tmp.c, - ndim_previous, + ndim_cal_dF, work, 1, 0.0, gamma.data(), 1); - - coef[start] = 1 + gamma[mdata.index_move(-1)]; - for (int i = 1; i < ndim_previous - 1; ++i) + coef[mdata.start] = 1 + gamma[dFindex_move(0)]; + for (int i = 1; i < ndim_cal_dF; ++i) { - coef[mdata.index_move(-i)] = gamma[mdata.index_move(-i - 1)] - gamma[mdata.index_move(-i)]; + coef[mdata.index_move(-i)] = gamma[dFindex_move(-i)] - gamma[dFindex_move(-i + 1)]; } - coef[mdata.index_move(-ndim_previous)] = -gamma[mdata.index_move(-ndim_previous)]; + coef[mdata.index_move(-ndim_cal_dF)] = -gamma[dFindex_move(-ndim_cal_dF + 1)]; delete[] work; delete[] iwork; @@ -232,8 +230,8 @@ class Broyden_Mixing : public Mixing coef[0] = 1.0; } - FPTYPE* dFstart = FP_dF + start * length; - ModuleBase::GlobalFunc::DCOPY(FP_F, dFstart, length); + FPTYPE* dFnext = FP_dF + dFindex_move(1) * length; + ModuleBase::GlobalFunc::DCOPY(FP_F, dFnext, length); ModuleBase::timer::tick("Charge", "Broyden_mixing"); }; @@ -246,6 +244,18 @@ class Broyden_Mixing : public Mixing Mixing_Data* address = nullptr; // beta_ij = ModuleBase::matrix beta; + // mixing_ndim = data_ndim - 1 + int mixing_ndim = -1; + + // start index for dF + int start_dF = -1; + // get the index of i-th dF vector + int dFindex_move(const int& index) + { + return (start_dF + index + mixing_ndim) % mixing_ndim; + } + // the number of calculated dF + int ndim_cal_dF = 0; }; } // namespace Base_Mixing #endif \ No newline at end of file diff --git a/source/module_base/module_mixing/mixing.h b/source/module_base/module_mixing/mixing.h index 5f4ad5e3c3..221e2b950b 100644 --- a/source/module_base/module_mixing/mixing.h +++ b/source/module_base/module_mixing/mixing.h @@ -31,7 +31,7 @@ class Mixing */ virtual void init_mixing_data(Mixing_Data& mdata, const int& length, const size_t& type_size) const { - mdata.resize(mixing_ndim, length, type_size); + mdata.resize(data_ndim, length, type_size); } /** @@ -132,7 +132,7 @@ class Mixing // coeficients for mixing std::vector coef; // ndim for mixing - int mixing_ndim = 1; + int data_ndim = 1; }; } // namespace Base_Mixing diff --git a/source/module_base/module_mixing/mixing_data.h b/source/module_base/module_mixing/mixing_data.h index c3042739b1..31ed9cb99e 100644 --- a/source/module_base/module_mixing/mixing_data.h +++ b/source/module_base/module_mixing/mixing_data.h @@ -50,7 +50,7 @@ class Mixing_Data { this->start = (this->start + 1) % this->ndim_tot; this->ndim_use = std::min(this->ndim_use + 1, this->ndim_tot); - this->ndim_previous = std::min(this->ndim_previous + 1, this->ndim_tot); + ++this->ndim_history; FPTYPE* FP_data = static_cast(this->data); ModuleBase::GlobalFunc::DCOPY(data_in, FP_data + this->start * this->length, this->length); // copy data_in to data } @@ -85,8 +85,8 @@ class Mixing_Data int start = -1; // the number of used vectors for mixing int ndim_use = 0; - // the number of previous vectors for mixing - int ndim_previous = -1; + // the number of history vectors + int ndim_history = 0; }; } // namespace Base_Mixing diff --git a/source/module_base/module_mixing/plain_mixing.h b/source/module_base/module_mixing/plain_mixing.h index d68afb17e3..265d269112 100644 --- a/source/module_base/module_mixing/plain_mixing.h +++ b/source/module_base/module_mixing/plain_mixing.h @@ -17,7 +17,7 @@ class Plain_Mixing : public Mixing Plain_Mixing(const double& mixing_beta) { this->mixing_beta = mixing_beta; - this->mixing_ndim = 1; + this->data_ndim = 1; this->coef = std::vector(1, 1.0); } From c92a47703e373962580c276982a864be0ddb482c Mon Sep 17 00:00:00 2001 From: Qianruipku Date: Mon, 18 Sep 2023 10:52:21 +0800 Subject: [PATCH 10/33] change default pulay to broyden --- docs/advanced/elec_properties/potential.md | 2 +- docs/advanced/input_files/input-main.md | 8 ++-- docs/advanced/interface/dpgen.md | 2 +- docs/advanced/interface/pyatb.md | 2 +- docs/advanced/scf/converge.md | 2 +- examples/charge_density/pw_nspin2_Fe/INPUT | 2 +- examples/charge_mixing/pw_Al/INPUT_1 | 2 +- examples/charge_mixing/pw_Al/INPUT_3 | 2 +- examples/charge_mixing/pw_Al/README | 4 +- examples/compensating_charge/Pt-slab/INPUT | 2 +- examples/deepks/lcao_CsPbI3/INPUT | 2 +- examples/deepks/lcao_H2O/INPUT | 2 +- examples/deepks/pw_H2O/INPUT | 2 +- examples/dft_plus_u/NiO/INPUT | 2 +- examples/dipole_correction/Pt-slab/INPUT1 | 2 +- examples/dipole_correction/Pt-slab/INPUT2 | 2 +- examples/electric_field/Pt-slab/INPUT | 2 +- .../electrostatic_potential/lcao_Si/INPUT | 2 +- examples/fixed_occupations/INPUT | 2 +- examples/gpu/si16_pw/INPUT | 2 +- examples/hefei-namd/INPUT | 2 +- examples/hse/lcao_Si2/INPUT | 2 +- .../implicit_solvation_model/Pt-slab/INPUT | 2 +- examples/interface_ShengBTE/LCAO/2nd/INPUT | 2 +- .../interface_ShengBTE/LCAO/3rd/run_stru.sh | 2 +- examples/interface_ShengBTE/PW/2nd/INPUT | 2 +- .../interface_ShengBTE/PW/3rd/run_stru.sh | 2 +- examples/interface_dpgen/autotest/INPUT | 2 +- examples/interface_dpgen/autotest/INPUT.rlx | 2 +- .../init_and_run/run_param.json | 2 +- examples/interface_phonopy/INPUT | 2 +- examples/matrix_hs/out_hs2_multik/INPUT | 2 +- examples/matrix_hs/out_hs_gammaonly/INPUT | 2 +- examples/matrix_hs/out_hs_multik/INPUT | 2 +- examples/matrix_hs/out_s_multik/INPUT | 2 +- examples/md/lcao_gammaonly_Si8/INPUT_0 | 2 +- examples/md/lcao_gammaonly_Si8/INPUT_1 | 2 +- examples/md/lcao_gammaonly_Si8/INPUT_2 | 2 +- examples/md/lcao_gammaonly_Si8/INPUT_3 | 2 +- examples/md/lcao_gammaonly_Si8/INPUT_4 | 2 +- examples/md/lcao_gammaonly_Si8/INPUT_5 | 2 +- examples/md/lcao_gammaonly_Si8/INPUT_6 | 2 +- examples/md/lcao_gammaonly_Si8/INPUT_7 | 2 +- examples/scf/lcao_Cu/INPUT | 2 +- examples/scf/lcao_ZnO/INPUT | 2 +- examples/smearing/lcao_fe/INPUT_1 | 2 +- examples/smearing/lcao_fe/INPUT_2 | 2 +- .../a-Si2_diamond/pw-basis/02-10.00a0/INPUT | 2 +- .../module_charge/charge_mixing.cpp | 41 ++++++++----------- source/module_io/DEFAULT_VALUE.conf | 2 +- source/module_io/input.cpp | 2 +- source/module_io/test/input_test.cpp | 4 +- source/module_io/test/input_test_para.cpp | 2 +- source/module_io/test/parameter_pool_test.cpp | 2 +- source/module_io/test/support/INPUT | 4 +- source/module_io/test/support/witestfile | 4 +- source/module_io/test/write_input_test.cpp | 4 +- source/module_io/write_input.cpp | 2 +- tests/deepks/601_PW_deepks_d_H2O/INPUT | 2 +- tests/deepks/601_PW_deepks_d_H2O/README | 2 +- tests/deepks/601_PW_deepks_p_H2O/INPUT | 2 +- tests/deepks/601_PW_deepks_p_H2O/README | 2 +- tests/deepks/601_PW_deepks_s_H2O/INPUT | 2 +- tests/deepks/601_PW_deepks_s_H2O/README | 2 +- .../602_NO_deepks_d_H2O_scf_lda2pbe/INPUT | 2 +- tests/deepks/603_NO_deepks_CH4/INPUT | 2 +- tests/deepks/603_NO_deepks_H2O_bandgap/INPUT | 2 +- tests/deepks/603_NO_deepks_H2O_multik/INPUT | 2 +- .../603_NO_deepks_SiO2_bandgap_multik/INPUT | 2 +- tests/deepks/603_NO_deepks_ethanol/INPUT | 2 +- tests/deepks/603_NO_deepks_watertrimer/INPUT | 2 +- tests/integrate/101_PW_15_f_pseudopots/INPUT | 2 +- tests/integrate/101_PW_15_f_pseudopots/README | 2 +- tests/integrate/101_PW_15_lowz/INPUT | 2 +- tests/integrate/101_PW_15_pseudopots/INPUT | 2 +- tests/integrate/101_PW_15_pseudopots/README | 2 +- .../integrate/101_PW_15_pseudopots_LDA/INPUT | 2 +- .../integrate/101_PW_15_pseudopots_LDA/README | 2 +- .../101_PW_15_pseudopots_LibxcLDA/INPUT | 2 +- .../101_PW_15_pseudopots_LibxcLDA/README | 2 +- tests/integrate/101_PW_OU_pseudopots/INPUT | 2 +- tests/integrate/101_PW_VW_pseudopots/INPUT | 2 +- tests/integrate/101_PW_blps_pseudopots/INPUT | 2 +- tests/integrate/101_PW_blps_pseudopots/README | 2 +- .../101_PW_upf100_Al_pseudopots/INPUT | 2 +- .../101_PW_upf201_Al_pseudopots/INPUT | 2 +- .../101_PW_upf201_Al_pseudopots/README | 2 +- .../101_PW_upf201_Eu_pseudopots/INPUT | 2 +- .../101_PW_upf201_blps_pseudopots/INPUT | 2 +- .../integrate/101_PW_upf201_pseudopots/INPUT | 2 +- .../integrate/101_PW_upf201_pseudopots/README | 2 +- .../101_PW_upf201_upf100_pseudopots/INPUT | 2 +- tests/integrate/102_PW_BPCG/INPUT | 2 +- tests/integrate/102_PW_BPCG/README | 2 +- tests/integrate/103_PW_15_CS_CF/INPUT | 2 +- tests/integrate/103_PW_15_CS_CF/README | 2 +- tests/integrate/103_PW_15_CS_CF_bspline/INPUT | 2 +- .../integrate/103_PW_15_CS_CF_bspline/README | 2 +- tests/integrate/103_PW_OU_CS_CF/INPUT | 2 +- tests/integrate/103_PW_OU_CS_CF/README | 2 +- tests/integrate/104_PW_AF_magnetic/INPUT | 2 +- tests/integrate/104_PW_FM_magnetic/INPUT | 2 +- tests/integrate/104_PW_NC_magnetic/INPUT | 2 +- tests/integrate/105_PW_FD_smearing/INPUT | 2 +- tests/integrate/105_PW_GA_smearing/INPUT | 2 +- tests/integrate/106_PW_PK_chargemixing/INPUT | 2 +- tests/integrate/106_PW_PU_chargemixing/INPUT | 2 +- tests/integrate/107_PW_CHG_mismatch/INPUT | 2 +- tests/integrate/108_PW_RE/INPUT | 2 +- tests/integrate/108_PW_RE_MB/INPUT | 2 +- tests/integrate/108_PW_RE_MB/README | 2 +- tests/integrate/108_PW_RE_MG/INPUT | 2 +- tests/integrate/108_PW_RE_MG/README | 2 +- tests/integrate/109_PW_CR/INPUT | 2 +- tests/integrate/109_PW_CR/README | 2 +- tests/integrate/109_PW_CR_fix_a/INPUT | 2 +- tests/integrate/109_PW_CR_fix_a/README | 2 +- tests/integrate/109_PW_CR_fix_ab/INPUT | 2 +- tests/integrate/109_PW_CR_fix_ab/README | 2 +- tests/integrate/109_PW_CR_fix_abc/INPUT | 2 +- tests/integrate/109_PW_CR_fix_abc/README | 2 +- tests/integrate/109_PW_CR_fix_ac/INPUT | 2 +- tests/integrate/109_PW_CR_fix_ac/README | 2 +- tests/integrate/109_PW_CR_fix_b/INPUT | 2 +- tests/integrate/109_PW_CR_fix_b/README | 2 +- tests/integrate/109_PW_CR_fix_bc/INPUT | 2 +- tests/integrate/109_PW_CR_fix_bc/README | 2 +- tests/integrate/109_PW_CR_fix_c/INPUT | 2 +- tests/integrate/109_PW_CR_fix_c/README | 2 +- tests/integrate/109_PW_CR_moveatoms/INPUT | 2 +- tests/integrate/109_PW_CR_moveatoms/README | 2 +- tests/integrate/110_PW_SY/INPUT | 2 +- tests/integrate/110_PW_SY/jd | 2 +- tests/integrate/112_PW_dipole/INPUT | 2 +- tests/integrate/112_PW_dipole/README | 2 +- tests/integrate/112_PW_efield/INPUT | 2 +- tests/integrate/112_PW_efield/README | 2 +- tests/integrate/113_PW_gatefield/INPUT | 2 +- tests/integrate/113_PW_gatefield/README | 2 +- tests/integrate/116_PW_scan_Si2/INPUT | 2 +- tests/integrate/116_PW_scan_Si2_nspin2/INPUT | 2 +- tests/integrate/117_PW_out_pot/INPUT | 2 +- tests/integrate/117_PW_out_pot/README | 2 +- tests/integrate/120_PW_KP_MD_MSST/INPUT | 2 +- .../integrate/120_PW_KP_MD_MSST_level2/INPUT | 2 +- tests/integrate/120_PW_KP_MD_NPT/INPUT | 2 +- tests/integrate/120_PW_KP_MD_NVT/INPUT | 2 +- tests/integrate/127_PW_15_PK_AF/INPUT | 2 +- tests/integrate/128_PW_zero_ntype/INPUT | 2 +- tests/integrate/133_PW_DJ_PK/INPUT | 2 +- tests/integrate/133_PW_DJ_PK/README | 2 +- tests/integrate/135_PW_15_PK/INPUT | 2 +- tests/integrate/135_PW_15_PK/README | 2 +- tests/integrate/140_PW_15_SO/INPUT | 2 +- tests/integrate/140_PW_15_SO/README | 2 +- tests/integrate/140_PW_15_SO_average/INPUT | 2 +- tests/integrate/140_PW_15_SO_average/README | 2 +- tests/integrate/150_PW_15_CR_VDW3/INPUT | 2 +- tests/integrate/170_PW_MD_1O/INPUT | 2 +- tests/integrate/170_PW_MD_2O/INPUT | 2 +- tests/integrate/201_NO_15_f_pseudopots/INPUT | 2 +- tests/integrate/201_NO_15_pseudopots/INPUT | 2 +- tests/integrate/201_NO_KP_15_CF_CS_Si/INPUT | 2 +- tests/integrate/201_NO_KP_15_CF_CS_Si/README | 2 +- tests/integrate/201_NO_KP_DJ_CF_CS_GaAs/INPUT | 2 +- .../integrate/201_NO_KP_DJ_CF_CS_GaAs/README | 2 +- tests/integrate/201_NO_KP_DJ_Si/INPUT | 2 +- tests/integrate/201_NO_KP_DJ_Si/README | 2 +- tests/integrate/201_NO_OU_pseudopots/INPUT | 2 +- .../integrate/201_NO_upf201_pseudopots/INPUT | 2 +- tests/integrate/202_NO_KP_HP_hpseps/INPUT | 2 +- tests/integrate/202_NO_KP_HP_hpseps/README | 2 +- tests/integrate/203_NO_bspline/INPUT | 2 +- tests/integrate/204_NO_KP_AFM/INPUT | 2 +- tests/integrate/204_NO_KP_FM/INPUT | 2 +- tests/integrate/204_NO_NC_magnetic/INPUT | 2 +- tests/integrate/205_NO_FD_smearing/INPUT | 2 +- tests/integrate/205_NO_GA_smearing/INPUT | 2 +- tests/integrate/206_NO_PK_chargemixing/INPUT | 2 +- tests/integrate/206_NO_PU_chargemixing/INPUT | 2 +- tests/integrate/207_NO_KP_OB/INPUT | 2 +- tests/integrate/207_NO_KP_OD/INPUT | 2 +- tests/integrate/207_NO_KP_OD/README | 2 +- tests/integrate/207_NO_KP_OH/INPUT | 2 +- tests/integrate/207_NO_KP_OH2/INPUT | 2 +- tests/integrate/207_NO_OK/INPUT | 2 +- tests/integrate/208_NO_KP_CF_RE/INPUT | 2 +- tests/integrate/208_NO_KP_CF_RE/README | 2 +- tests/integrate/208_NO_KP_CS_CR/INPUT | 2 +- tests/integrate/208_NO_KP_CS_CR/README | 2 +- tests/integrate/208_NO_KP_RE_MB/INPUT | 2 +- tests/integrate/216_NO_scan_Si2/INPUT | 2 +- tests/integrate/217_NO_out_pot/INPUT | 2 +- tests/integrate/220_NO_KP_MD_MSST/INPUT | 2 +- .../integrate/220_NO_KP_MD_MSST_level2/INPUT | 2 +- tests/integrate/220_NO_KP_MD_NVT/INPUT | 2 +- tests/integrate/220_NO_KP_MD_wfc_out/INPUT | 2 +- tests/integrate/240_NO_KP_15_SO/INPUT | 2 +- tests/integrate/240_NO_KP_15_SO/README | 2 +- tests/integrate/240_NO_KP_15_SO_average/INPUT | 2 +- .../integrate/240_NO_KP_15_SO_average/README | 2 +- tests/integrate/250_NO_KP_CR_VDW2/INPUT | 2 +- tests/integrate/250_NO_KP_CR_VDW3/INPUT | 2 +- tests/integrate/250_NO_KP_CR_VDW3ABC/INPUT | 2 +- tests/integrate/250_NO_KP_CR_VDW3BJ/INPUT | 2 +- tests/integrate/260_NO_15_PK_PU_AF/INPUT | 2 +- tests/integrate/270_NO_MD_1O/INPUT | 2 +- tests/integrate/270_NO_MD_2O/INPUT | 2 +- tests/integrate/281_NO_KP_HSE/INPUT | 2 +- tests/integrate/282_NO_KP_HSE_complex/INPUT | 2 +- tests/integrate/283_NO_KP_HF/INPUT | 2 +- tests/integrate/283_NO_restart/INPUT | 2 +- tests/integrate/284_NO_KP_PBE0/INPUT | 2 +- tests/integrate/284_NO_KP_symmetry/INPUT | 2 +- tests/integrate/285_NO_KP_RE_HSE/INPUT | 2 +- tests/integrate/286_NO_KP_CR_HSE/INPUT | 2 +- tests/integrate/301_NO_GO_15_CF_CS/INPUT | 2 +- tests/integrate/301_NO_GO_15_CF_CS/README | 2 +- tests/integrate/301_NO_GO_DJ_Si/INPUT | 2 +- tests/integrate/301_NO_GO_DJ_Si/README | 2 +- tests/integrate/303_NO_GO_HP_15/INPUT | 2 +- tests/integrate/303_NO_GO_HP_15/README | 2 +- tests/integrate/304_NO_GO_AF/INPUT | 2 +- tests/integrate/304_NO_GO_AF_atommag/INPUT | 2 +- tests/integrate/307_NO_GO_OH/INPUT | 2 +- tests/integrate/308_NO_GO_CF_RE/INPUT | 2 +- tests/integrate/308_NO_GO_CF_RE/README | 2 +- tests/integrate/308_NO_GO_CS_CR/INPUT | 2 +- tests/integrate/308_NO_GO_RE_MB/INPUT | 2 +- tests/integrate/316_NO_scan_Si2/INPUT | 2 +- tests/integrate/320_NO_GO_MD_MSST/INPUT | 2 +- .../integrate/320_NO_GO_MD_MSST_level2/INPUT | 2 +- tests/integrate/320_NO_GO_MD_NVT/INPUT | 2 +- tests/integrate/360_NO_15_GO_PU_AF/INPUT | 2 +- tests/integrate/381_NO_GO_S1_HSE/INPUT | 2 +- tests/integrate/382_NO_GO_S2_HSE/INPUT | 2 +- tests/integrate/383_NO_GO_SO_HSE/INPUT | 2 +- .../integrate/384_NO_GO_S1_HSE_loop0_PU/INPUT | 2 +- tests/integrate/385_NO_GO_RE_S1_HSE/INPUT | 2 +- tests/integrate/386_NO_GO_MD_S1_HSE/INPUT | 2 +- tests/integrate/401_NP_KP_sp/INPUT | 2 +- tests/integrate/401_NP_KP_sp/README | 2 +- tests/integrate/401_NP_KP_spd/INPUT | 2 +- tests/integrate/401_NP_KP_spd/README | 2 +- .../501_NO_neighboring_GaAs512/INPUT | 2 +- tests/integrate/601_NO_TDDFT_CO/INPUT | 2 +- tests/integrate/601_NO_TDDFT_CO_occ/INPUT | 2 +- tests/integrate/601_NO_TDDFT_H2/INPUT | 2 +- tests/integrate/601_NO_TDDFT_H2_etrs/INPUT | 2 +- tests/integrate/601_NO_TDDFT_H2_kpoint/INPUT | 2 +- .../integrate/601_NO_TDDFT_H2_len_gauss/INPUT | 2 +- .../601_NO_TDDFT_H2_len_gauss_dire/INPUT | 2 +- .../integrate/601_NO_TDDFT_H2_len_heavi/INPUT | 2 +- tests/integrate/601_NO_TDDFT_H2_len_hhg/INPUT | 2 +- .../integrate/601_NO_TDDFT_H2_len_trape/INPUT | 2 +- .../integrate/601_NO_TDDFT_H2_len_trigo/INPUT | 2 +- tests/integrate/601_NO_TDDFT_H2_oldedm/INPUT | 2 +- tests/integrate/601_NO_TDDFT_H2_restart/INPUT | 2 +- tests/integrate/601_NO_TDDFT_H2_taylor/INPUT | 2 +- tests/integrate/601_NO_TDDFT_O3/INPUT | 2 +- .../601_NO_TDDFT_graphene_kpoint/INPUT | 2 +- tests/performance/P000_si16_pw/INPUT | 2 +- tests/performance/P001_si32_pw/INPUT | 2 +- tests/performance/P002_si64_pw/INPUT | 2 +- tests/performance/P003_si128_pw/INPUT | 2 +- tests/performance/P004_cu4_pw/INPUT | 2 +- tests/performance/P005_Bi2Se2Cu2O2_pw/INPUT | 2 +- tests/performance/P006_Ge4As8_pw/INPUT | 2 +- tests/performance/P007_H2O_pw/INPUT | 2 +- tests/performance/P008_C2H6O_pw/INPUT | 2 +- tests/performance/P009_32H2O_pw/INPUT | 2 +- tests/performance/P010_si2_pw/INPUT | 2 +- tests/performance/P100_si16_lcao/INPUT | 2 +- tests/performance/P101_si32_lcao/INPUT | 2 +- tests/performance/P102_si64_lcao/INPUT | 2 +- tests/performance/P103_si128_lcao/INPUT | 2 +- tests/performance/P104_si256_lcao/INPUT | 2 +- tests/performance/P105_si512_lcao/INPUT | 2 +- tests/performance/P106_Cu4_lcao/INPUT | 2 +- tests/performance/P107_Bi2Se2Cu2O2_lcao/INPUT | 2 +- tests/performance/P108_Ge4As8_lcao/INPUT | 2 +- tests/performance/P109_H2O_lcao/INPUT | 2 +- tests/performance/P110_C2H6O_lcao/INPUT | 2 +- tests/performance/P111_si32_lcaogo/INPUT | 2 +- 284 files changed, 309 insertions(+), 314 deletions(-) diff --git a/docs/advanced/elec_properties/potential.md b/docs/advanced/elec_properties/potential.md index 4a5439d652..00732f407b 100644 --- a/docs/advanced/elec_properties/potential.md +++ b/docs/advanced/elec_properties/potential.md @@ -24,7 +24,7 @@ smearing_method gaussian smearing_sigma 0.01 #Parameters (5.Mixing) -mixing_type pulay +mixing_type broyden mixing_beta 0.4 out_pot 2 ``` diff --git a/docs/advanced/input_files/input-main.md b/docs/advanced/input_files/input-main.md index 6da98096a4..72f07d2d3d 100644 --- a/docs/advanced/input_files/input-main.md +++ b/docs/advanced/input_files/input-main.md @@ -871,9 +871,9 @@ calculations. - **Availability**: `smearing_method` is not `fixed`. - **Description**: Charge mixing methods. - **plain**: Just simple mixing. - - **pulay**: Standard Pulay method. - - **broyden**: Broyden method. -- **Default**: pulay + - **pulay**: Standard Pulay method. [P. Pulay Chemical Physics Letters, (1980)](https://www.sciencedirect.com/science/article/abs/pii/0009261480803964) + - **broyden**: Simplified modified Broyden method. [D.D. Johnson Physical Review B (1988)](https://journals.aps.org/prb/abstract/10.1103/PhysRevB.38.12807) +- **Default**: broyden ### mixing_beta @@ -893,7 +893,7 @@ calculations. ### mixing_ndim - **Type**: Integer -- **Description**: It indicates the mixing dimensions in Pulay, Pulay method uses the density from previous mixing_ndim steps and do a charge mixing based on this density. +- **Description**: It indicates the mixing dimensions in Pulay or Broyden. Pulay and Broyden method use the density from previous mixing_ndim steps and do a charge mixing based on this density. - **Default**: 8 ### mixing_gg0 diff --git a/docs/advanced/interface/dpgen.md b/docs/advanced/interface/dpgen.md index 5ca9ae425e..bcfb1b1cb7 100644 --- a/docs/advanced/interface/dpgen.md +++ b/docs/advanced/interface/dpgen.md @@ -168,7 +168,7 @@ Next, for the "dpgen run" step, the following `run_param.json` should be provide "user_fp_params":{ # All the ABACUS input paramters are defined here "ntype": 1, # defining input parameters from INPUT files is not supported yet. "ecutwfc": 80, - "mixing_type": "pulay", + "mixing_type": "broyden", "mixing_beta": 0.8, "symmetry": 1, "nspin": 1, diff --git a/docs/advanced/interface/pyatb.md b/docs/advanced/interface/pyatb.md index 109a1e13fb..7c1ed0b9f2 100644 --- a/docs/advanced/interface/pyatb.md +++ b/docs/advanced/interface/pyatb.md @@ -42,7 +42,7 @@ ks_solver genelpa nspin 4 smearing_method gauss smearing_sigma 0.02 -mixing_type pulay +mixing_type broyden mixing_beta 0.7 scf_nmax 200 scf_thr 1e-8 diff --git a/docs/advanced/scf/converge.md b/docs/advanced/scf/converge.md index e6d65dc4a7..d068784ff2 100644 --- a/docs/advanced/scf/converge.md +++ b/docs/advanced/scf/converge.md @@ -8,7 +8,7 @@ By mixing the electron density with that obtained from previous steps, numerical For each of the mixing types, we also provide variables for controlling relevant parameters, including `mixing_beta`, `mixing_ndim`, and `mixing_gg0`. -The default choice is `pulay`, which should work fine in most cases. If convergence issue arises in metallic systems, inclusion of Kerker preconditioning may be helpful, which can be achieved by setting [mixing_gg0](../input_files/input-main.md#mixing_gg0) to be a positive number. For the default pulay method, a choice of 1.5 might be a good start. +The default choice is `broyden`, which should work fine in most cases. If convergence issue arises in metallic systems, inclusion of Kerker preconditioning may be helpful, which can be achieved by setting [mixing_gg0](../input_files/input-main.md#mixing_gg0) to be a positive number. For the default broyden method, a choice of 1.5 might be a good start. A large `mixing_beta` means a larger change in electron density for each SCF step. For well-behaved systems, a larger `mixing_beta` leads to faster convergence. However, for some difficult cases, a smaller `mixing_beta` is preferred to avoid numerical instabilities. diff --git a/examples/charge_density/pw_nspin2_Fe/INPUT b/examples/charge_density/pw_nspin2_Fe/INPUT index b45d1180d9..9f085fa8e3 100644 --- a/examples/charge_density/pw_nspin2_Fe/INPUT +++ b/examples/charge_density/pw_nspin2_Fe/INPUT @@ -15,6 +15,6 @@ ks_solver cg smearing_method gaussian smearing_sigma 0.07 -mixing_type pulay +mixing_type broyden mixing_beta 0.5 diff --git a/examples/charge_mixing/pw_Al/INPUT_1 b/examples/charge_mixing/pw_Al/INPUT_1 index 8d935ad09b..e6948715d5 100644 --- a/examples/charge_mixing/pw_Al/INPUT_1 +++ b/examples/charge_mixing/pw_Al/INPUT_1 @@ -20,5 +20,5 @@ smearing_method gauss smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type pulay +mixing_type broyden mixing_beta 0.7 diff --git a/examples/charge_mixing/pw_Al/INPUT_3 b/examples/charge_mixing/pw_Al/INPUT_3 index 3eae901cac..21145210ca 100644 --- a/examples/charge_mixing/pw_Al/INPUT_3 +++ b/examples/charge_mixing/pw_Al/INPUT_3 @@ -20,5 +20,5 @@ smearing_method gauss smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type pulay +mixing_type broyden mixing_beta 0.2 diff --git a/examples/charge_mixing/pw_Al/README b/examples/charge_mixing/pw_Al/README index 396e6b3d66..376796ba4a 100644 --- a/examples/charge_mixing/pw_Al/README +++ b/examples/charge_mixing/pw_Al/README @@ -1,5 +1,5 @@ Showcasing different charge mixing methods -- INPUT_1 : pulay mixing with beta=0.7, takes 5 steps to converge +- INPUT_1 : broyden mixing with beta=0.7, takes 5 steps to converge - INPUT_2 : plain mixing with beta=0.7, takes 8 steps to converge -- INPUT_3 : pulay mixing with beta=0.2, takes 6 steps to converge +- INPUT_3 : broyden mixing with beta=0.2, takes 6 steps to converge - INPUT_4 : plain mixing with beta=0.2, takes 37 steps to converge diff --git a/examples/compensating_charge/Pt-slab/INPUT b/examples/compensating_charge/Pt-slab/INPUT index fc80816aab..9dd299706a 100644 --- a/examples/compensating_charge/Pt-slab/INPUT +++ b/examples/compensating_charge/Pt-slab/INPUT @@ -11,7 +11,7 @@ basis_type pw gamma_only 1 smearing_method gauss smearing_sigma 0.02 -mixing_type pulay +mixing_type broyden mixing_beta 0.4 #Parameters (compensating charge) diff --git a/examples/deepks/lcao_CsPbI3/INPUT b/examples/deepks/lcao_CsPbI3/INPUT index a3130f5f0f..b89be68bc5 100644 --- a/examples/deepks/lcao_CsPbI3/INPUT +++ b/examples/deepks/lcao_CsPbI3/INPUT @@ -20,7 +20,7 @@ smearing_method gaussian smearing_sigma 0.0015 #Parameters (5.Mixing) -mixing_type pulay +mixing_type broyden mixing_beta 0.4 #Parameters (6.Deepks) diff --git a/examples/deepks/lcao_H2O/INPUT b/examples/deepks/lcao_H2O/INPUT index 5272a435e6..cce57df555 100644 --- a/examples/deepks/lcao_H2O/INPUT +++ b/examples/deepks/lcao_H2O/INPUT @@ -21,7 +21,7 @@ smearing_method gaussian smearing_sigma 0.02 #Parameters (5.Mixing) -mixing_type pulay +mixing_type broyden mixing_beta 0.4 #Parameters (6.Deepks) diff --git a/examples/deepks/pw_H2O/INPUT b/examples/deepks/pw_H2O/INPUT index c74f159d1a..2b66703b4a 100644 --- a/examples/deepks/pw_H2O/INPUT +++ b/examples/deepks/pw_H2O/INPUT @@ -21,7 +21,7 @@ smearing_method gaussian smearing_sigma 0.1 #Parameters (5.Mixing) -mixing_type pulay +mixing_type broyden mixing_beta 0.4 #Parameters (6. Bessel function) diff --git a/examples/dft_plus_u/NiO/INPUT b/examples/dft_plus_u/NiO/INPUT index e6bd9150eb..47bdc70395 100644 --- a/examples/dft_plus_u/NiO/INPUT +++ b/examples/dft_plus_u/NiO/INPUT @@ -21,7 +21,7 @@ smearing_method gaussian smearing_sigma 0.05 -mixing_type pulay +mixing_type broyden mixing_beta 0.4 #mixing_gg0 1.5 diff --git a/examples/dipole_correction/Pt-slab/INPUT1 b/examples/dipole_correction/Pt-slab/INPUT1 index 8c87c1d1b3..f532f77d59 100644 --- a/examples/dipole_correction/Pt-slab/INPUT1 +++ b/examples/dipole_correction/Pt-slab/INPUT1 @@ -12,7 +12,7 @@ basis_type pw gamma_only 1 smearing_method gauss smearing_sigma 0.02 -mixing_type pulay +mixing_type broyden mixing_beta 0.4 #Parameters (dipole correction) diff --git a/examples/dipole_correction/Pt-slab/INPUT2 b/examples/dipole_correction/Pt-slab/INPUT2 index 28f83dac42..b3b2a75fd9 100644 --- a/examples/dipole_correction/Pt-slab/INPUT2 +++ b/examples/dipole_correction/Pt-slab/INPUT2 @@ -12,7 +12,7 @@ basis_type pw gamma_only 1 smearing_method gauss smearing_sigma 0.02 -mixing_type pulay +mixing_type broyden mixing_beta 0.4 #Parameters (electric field and dipole correction) diff --git a/examples/electric_field/Pt-slab/INPUT b/examples/electric_field/Pt-slab/INPUT index 04e9fc53ac..c0098d7273 100644 --- a/examples/electric_field/Pt-slab/INPUT +++ b/examples/electric_field/Pt-slab/INPUT @@ -11,7 +11,7 @@ basis_type pw gamma_only 1 smearing_method gauss smearing_sigma 0.02 -mixing_type pulay +mixing_type broyden mixing_beta 0.4 #Parameters (electric field) diff --git a/examples/electrostatic_potential/lcao_Si/INPUT b/examples/electrostatic_potential/lcao_Si/INPUT index 5faee85a52..9a6512c86e 100644 --- a/examples/electrostatic_potential/lcao_Si/INPUT +++ b/examples/electrostatic_potential/lcao_Si/INPUT @@ -10,7 +10,7 @@ basis_type lcao smearing_method gaussian smearing_sigma 0.01 -mixing_type pulay +mixing_type broyden mixing_beta 0.4 out_pot 2 diff --git a/examples/fixed_occupations/INPUT b/examples/fixed_occupations/INPUT index 5bafeae180..dff57c79a3 100644 --- a/examples/fixed_occupations/INPUT +++ b/examples/fixed_occupations/INPUT @@ -5,7 +5,7 @@ scf_nmax 400 scf_thr 1e-08 basis_type lcao ks_solver genelpa -mixing_type pulay +mixing_type broyden mixing_beta 0.4 mixing_gg0 1.5 pseudo_dir ../../tests/PP_ORB diff --git a/examples/gpu/si16_pw/INPUT b/examples/gpu/si16_pw/INPUT index 307bff22e2..0d7c21fc22 100644 --- a/examples/gpu/si16_pw/INPUT +++ b/examples/gpu/si16_pw/INPUT @@ -20,5 +20,5 @@ smearing_method gauss smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type pulay +mixing_type broyden mixing_beta 0.3 diff --git a/examples/hefei-namd/INPUT b/examples/hefei-namd/INPUT index 07416526c5..b7a1bd42b0 100644 --- a/examples/hefei-namd/INPUT +++ b/examples/hefei-namd/INPUT @@ -19,7 +19,7 @@ INPUT_PARAMETERS force_thr_ev 1.0e-3 ks_solver genelpa - mixing_type pulay + mixing_type broyden mixing_beta 0.7 md_type nve diff --git a/examples/hse/lcao_Si2/INPUT b/examples/hse/lcao_Si2/INPUT index b46e36a08e..642e2ccb4a 100644 --- a/examples/hse/lcao_Si2/INPUT +++ b/examples/hse/lcao_Si2/INPUT @@ -12,7 +12,7 @@ scf_nmax 100 gamma_only 0 symmetry -1 smearing_method gauss -mixing_type pulay +mixing_type broyden mixing_beta 0.4 dft_functional hse diff --git a/examples/implicit_solvation_model/Pt-slab/INPUT b/examples/implicit_solvation_model/Pt-slab/INPUT index e8b61b4f35..c990e8d717 100644 --- a/examples/implicit_solvation_model/Pt-slab/INPUT +++ b/examples/implicit_solvation_model/Pt-slab/INPUT @@ -11,7 +11,7 @@ basis_type pw gamma_only 1 smearing_method gauss smearing_sigma 0.02 -mixing_type pulay +mixing_type broyden mixing_beta 0.4 #Parameters (Solvation Model) diff --git a/examples/interface_ShengBTE/LCAO/2nd/INPUT b/examples/interface_ShengBTE/LCAO/2nd/INPUT index d2cbd3bda0..a1ee39afe1 100644 --- a/examples/interface_ShengBTE/LCAO/2nd/INPUT +++ b/examples/interface_ShengBTE/LCAO/2nd/INPUT @@ -20,7 +20,7 @@ ks_solver genelpa gamma_only 0 smearing_method gauss smearing_sigma 0.01 -mixing_type pulay +mixing_type broyden mixing_beta 0.7 stru_file STRU-001 diff --git a/examples/interface_ShengBTE/LCAO/3rd/run_stru.sh b/examples/interface_ShengBTE/LCAO/3rd/run_stru.sh index 90730c27d2..14566f6421 100644 --- a/examples/interface_ShengBTE/LCAO/3rd/run_stru.sh +++ b/examples/interface_ShengBTE/LCAO/3rd/run_stru.sh @@ -29,7 +29,7 @@ ks_solver genelpa gamma_only 0 smearing_method gauss smearing_sigma 0.01 -mixing_type pulay +mixing_type broyden mixing_beta 0.7 stru_file STRU_$stru diff --git a/examples/interface_ShengBTE/PW/2nd/INPUT b/examples/interface_ShengBTE/PW/2nd/INPUT index 54948472b3..e8ab80e49b 100644 --- a/examples/interface_ShengBTE/PW/2nd/INPUT +++ b/examples/interface_ShengBTE/PW/2nd/INPUT @@ -19,7 +19,7 @@ basis_type pw ks_solver cg smearing_method gauss smearing_sigma 0.01 -mixing_type pulay +mixing_type broyden mixing_beta 0.7 stru_file STRU-001 diff --git a/examples/interface_ShengBTE/PW/3rd/run_stru.sh b/examples/interface_ShengBTE/PW/3rd/run_stru.sh index c077494dad..0543347c86 100644 --- a/examples/interface_ShengBTE/PW/3rd/run_stru.sh +++ b/examples/interface_ShengBTE/PW/3rd/run_stru.sh @@ -28,7 +28,7 @@ basis_type pw ks_solver cg smearing_method gauss smearing_sigma 0.01 -mixing_type pulay +mixing_type broyden mixing_beta 0.7 stru_file STRU_$stru diff --git a/examples/interface_dpgen/autotest/INPUT b/examples/interface_dpgen/autotest/INPUT index 75bfa208aa..a1634e3742 100644 --- a/examples/interface_dpgen/autotest/INPUT +++ b/examples/interface_dpgen/autotest/INPUT @@ -8,7 +8,7 @@ basis_type lcao ks_solver genelpa smearing_method gaussian smearing_sigma 0.01 -mixing_type pulay +mixing_type broyden mixing_beta 0.7 scf_nmax 100 scf_thr 1e-08 diff --git a/examples/interface_dpgen/autotest/INPUT.rlx b/examples/interface_dpgen/autotest/INPUT.rlx index 00bbe53869..8b8ec4f341 100644 --- a/examples/interface_dpgen/autotest/INPUT.rlx +++ b/examples/interface_dpgen/autotest/INPUT.rlx @@ -13,7 +13,7 @@ basis_type lcao ks_solver genelpa smearing_method gaussian smearing_sigma 0.01 -mixing_type pulay +mixing_type broyden mixing_beta 0.7 scf_nmax 100 scf_thr 1e-08 diff --git a/examples/interface_dpgen/init_and_run/run_param.json b/examples/interface_dpgen/init_and_run/run_param.json index d33edcd298..2a3bcf16f7 100644 --- a/examples/interface_dpgen/init_and_run/run_param.json +++ b/examples/interface_dpgen/init_and_run/run_param.json @@ -128,7 +128,7 @@ "user_fp_params":{ "ntype": 1, "ecutwfc": 40, - "mixing_type": "pulay", + "mixing_type": "broyden", "mixing_beta": 0.8, "symmetry": 1, "nspin": 1, diff --git a/examples/interface_phonopy/INPUT b/examples/interface_phonopy/INPUT index a02821b6ab..edcff1016d 100644 --- a/examples/interface_phonopy/INPUT +++ b/examples/interface_phonopy/INPUT @@ -18,7 +18,7 @@ smearing_method gauss smearing_sigma 0.01 #Parameters (5.Mixing) -mixing_type pulay +mixing_type broyden mixing_beta 0.7 pseudo_mesh 1 diff --git a/examples/matrix_hs/out_hs2_multik/INPUT b/examples/matrix_hs/out_hs2_multik/INPUT index bf4c1743f6..60eef1d436 100644 --- a/examples/matrix_hs/out_hs2_multik/INPUT +++ b/examples/matrix_hs/out_hs2_multik/INPUT @@ -21,7 +21,7 @@ smearing_method gauss smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type pulay +mixing_type broyden mixing_beta 0.7 out_mat_hs2 1 diff --git a/examples/matrix_hs/out_hs_gammaonly/INPUT b/examples/matrix_hs/out_hs_gammaonly/INPUT index d3b0662b07..5ea35883b8 100644 --- a/examples/matrix_hs/out_hs_gammaonly/INPUT +++ b/examples/matrix_hs/out_hs_gammaonly/INPUT @@ -24,7 +24,7 @@ smearing_sigma 0.002 out_mat_hs 1 #Parameters (5.Mixing) -mixing_type pulay +mixing_type broyden mixing_beta 0.7 mixing_gg0 1.5 diff --git a/examples/matrix_hs/out_hs_multik/INPUT b/examples/matrix_hs/out_hs_multik/INPUT index b388056b7e..e0e3159a8b 100644 --- a/examples/matrix_hs/out_hs_multik/INPUT +++ b/examples/matrix_hs/out_hs_multik/INPUT @@ -21,7 +21,7 @@ smearing_method gauss smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type pulay +mixing_type broyden mixing_beta 0.7 out_mat_hs 1 diff --git a/examples/matrix_hs/out_s_multik/INPUT b/examples/matrix_hs/out_s_multik/INPUT index 6eb35b0f2a..91e81498a2 100644 --- a/examples/matrix_hs/out_s_multik/INPUT +++ b/examples/matrix_hs/out_s_multik/INPUT @@ -21,7 +21,7 @@ smearing_method gauss smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type pulay +mixing_type broyden mixing_beta 0.7 out_mat_hs 1 diff --git a/examples/md/lcao_gammaonly_Si8/INPUT_0 b/examples/md/lcao_gammaonly_Si8/INPUT_0 index d53a328626..5827a8c017 100644 --- a/examples/md/lcao_gammaonly_Si8/INPUT_0 +++ b/examples/md/lcao_gammaonly_Si8/INPUT_0 @@ -22,7 +22,7 @@ smearing_method gaussian smearing_sigma 0.001 #Parameters (5.Mixing) -mixing_type pulay +mixing_type broyden mixing_beta 0.3 chg_extrap second-order diff --git a/examples/md/lcao_gammaonly_Si8/INPUT_1 b/examples/md/lcao_gammaonly_Si8/INPUT_1 index 4dc5660daf..c49ff60e92 100644 --- a/examples/md/lcao_gammaonly_Si8/INPUT_1 +++ b/examples/md/lcao_gammaonly_Si8/INPUT_1 @@ -22,7 +22,7 @@ smearing_method gaussian smearing_sigma 0.001 #Parameters (5.Mixing) -mixing_type pulay +mixing_type broyden mixing_beta 0.3 chg_extrap second-order diff --git a/examples/md/lcao_gammaonly_Si8/INPUT_2 b/examples/md/lcao_gammaonly_Si8/INPUT_2 index de66ab9ad9..4db4b4ec77 100644 --- a/examples/md/lcao_gammaonly_Si8/INPUT_2 +++ b/examples/md/lcao_gammaonly_Si8/INPUT_2 @@ -22,7 +22,7 @@ smearing_method gaussian smearing_sigma 0.001 #Parameters (5.Mixing) -mixing_type pulay +mixing_type broyden mixing_beta 0.3 chg_extrap second-order diff --git a/examples/md/lcao_gammaonly_Si8/INPUT_3 b/examples/md/lcao_gammaonly_Si8/INPUT_3 index c591f0cfe5..88816f5a53 100644 --- a/examples/md/lcao_gammaonly_Si8/INPUT_3 +++ b/examples/md/lcao_gammaonly_Si8/INPUT_3 @@ -22,7 +22,7 @@ smearing_method gaussian smearing_sigma 0.001 #Parameters (5.Mixing) -mixing_type pulay +mixing_type broyden mixing_beta 0.3 chg_extrap second-order diff --git a/examples/md/lcao_gammaonly_Si8/INPUT_4 b/examples/md/lcao_gammaonly_Si8/INPUT_4 index 355b2f4c08..c970548f3f 100644 --- a/examples/md/lcao_gammaonly_Si8/INPUT_4 +++ b/examples/md/lcao_gammaonly_Si8/INPUT_4 @@ -22,7 +22,7 @@ smearing_method gaussian smearing_sigma 0.001 #Parameters (5.Mixing) -mixing_type pulay +mixing_type broyden mixing_beta 0.3 chg_extrap second-order diff --git a/examples/md/lcao_gammaonly_Si8/INPUT_5 b/examples/md/lcao_gammaonly_Si8/INPUT_5 index f2ca6a1bf4..9b95073fcf 100644 --- a/examples/md/lcao_gammaonly_Si8/INPUT_5 +++ b/examples/md/lcao_gammaonly_Si8/INPUT_5 @@ -22,7 +22,7 @@ smearing_method gaussian smearing_sigma 0.001 #Parameters (5.Mixing) -mixing_type pulay +mixing_type broyden mixing_beta 0.3 chg_extrap second-order diff --git a/examples/md/lcao_gammaonly_Si8/INPUT_6 b/examples/md/lcao_gammaonly_Si8/INPUT_6 index 223575ae88..a0a6a4d24d 100644 --- a/examples/md/lcao_gammaonly_Si8/INPUT_6 +++ b/examples/md/lcao_gammaonly_Si8/INPUT_6 @@ -22,7 +22,7 @@ smearing_method gaussian smearing_sigma 0.001 #Parameters (5.Mixing) -mixing_type pulay +mixing_type broyden mixing_beta 0.3 chg_extrap second-order diff --git a/examples/md/lcao_gammaonly_Si8/INPUT_7 b/examples/md/lcao_gammaonly_Si8/INPUT_7 index e36f385afc..a2e686ea40 100644 --- a/examples/md/lcao_gammaonly_Si8/INPUT_7 +++ b/examples/md/lcao_gammaonly_Si8/INPUT_7 @@ -22,7 +22,7 @@ smearing_method gaussian smearing_sigma 0.001 #Parameters (5.Mixing) -mixing_type pulay +mixing_type broyden mixing_beta 0.3 chg_extrap second-order diff --git a/examples/scf/lcao_Cu/INPUT b/examples/scf/lcao_Cu/INPUT index 536485ad7c..58a67a4496 100644 --- a/examples/scf/lcao_Cu/INPUT +++ b/examples/scf/lcao_Cu/INPUT @@ -11,7 +11,7 @@ scf_nmax 100 smearing_method gaussian smearing_sigma 0.02 -mixing_type pulay +mixing_type broyden mixing_beta 0.4 basis_type lcao diff --git a/examples/scf/lcao_ZnO/INPUT b/examples/scf/lcao_ZnO/INPUT index abe9fa6ac6..2d13bae3b5 100644 --- a/examples/scf/lcao_ZnO/INPUT +++ b/examples/scf/lcao_ZnO/INPUT @@ -11,7 +11,7 @@ scf_nmax 100 smearing_method gaussian smearing_sigma 0.02 -mixing_type pulay +mixing_type broyden mixing_beta 0.4 basis_type lcao diff --git a/examples/smearing/lcao_fe/INPUT_1 b/examples/smearing/lcao_fe/INPUT_1 index 44e33a159d..fcf174286f 100644 --- a/examples/smearing/lcao_fe/INPUT_1 +++ b/examples/smearing/lcao_fe/INPUT_1 @@ -11,7 +11,7 @@ out_chg 0 smearing_method gaussian smearing_sigma 0.02 -mixing_type pulay +mixing_type broyden mixing_beta 0.4 ks_solver genelpa diff --git a/examples/smearing/lcao_fe/INPUT_2 b/examples/smearing/lcao_fe/INPUT_2 index 6ee281426c..f4314410d6 100644 --- a/examples/smearing/lcao_fe/INPUT_2 +++ b/examples/smearing/lcao_fe/INPUT_2 @@ -10,7 +10,7 @@ out_chg 0 smearing_method fixed -mixing_type pulay +mixing_type broyden mixing_beta 0.4 ks_solver genelpa diff --git a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/pw-basis/02-10.00a0/INPUT b/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/pw-basis/02-10.00a0/INPUT index 745fa3456d..327eabf538 100644 --- a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/pw-basis/02-10.00a0/INPUT +++ b/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/pw-basis/02-10.00a0/INPUT @@ -29,4 +29,4 @@ cal_stress 1 #cell_factor 10 stress_thr 1e-6 -mixing_type pulay +mixing_type broyden diff --git a/source/module_elecstate/module_charge/charge_mixing.cpp b/source/module_elecstate/module_charge/charge_mixing.cpp index df7ed5e84c..a1d7022d72 100644 --- a/source/module_elecstate/module_charge/charge_mixing.cpp +++ b/source/module_elecstate/module_charge/charge_mixing.cpp @@ -27,16 +27,6 @@ void Charge_Mixing::set_mixing(const std::string& mixing_mode_in, this->mixing_ndim = mixing_ndim_in; this->mixing_gg0 = mixing_gg0_in; // mohan add 2014-09-27 this->mixing_tau = mixing_tau_in; - if (GlobalV::SCF_THR_TYPE == 1) - { - this->rho_mdata.resize(GlobalV::NSPIN, this->rhopw->npw, sizeof(std::complex)); - this->tau_mdata.resize(GlobalV::NSPIN, this->rhopw->npw, sizeof(std::complex)); - } - else - { - this->rho_mdata.resize(GlobalV::NSPIN, this->rhopw->nrxx, sizeof(double)); - this->tau_mdata.resize(GlobalV::NSPIN, this->rhopw->nrxx, sizeof(double)); - } if (this->mixing_mode == "broyden") { @@ -55,6 +45,11 @@ void Charge_Mixing::set_mixing(const std::string& mixing_mode_in, ModuleBase::WARNING_QUIT("Charge_Mixing", "This Mixing mode is not implemended yet,coming soon."); } + if (this->mixing_mode != "broyden") + { + ModuleBase::WARNING("Charge_Mixing", "We recommend you to use broyden mixing_type. Other mixing methods are slow."); + } + if (GlobalV::SCF_THR_TYPE == 1) { this->mixing->init_mixing_data(this->rho_mdata, @@ -275,18 +270,18 @@ void Charge_Mixing::mix_rho(const int& iter, Charge* chr) // the charge before mixing. const int nrxx = this->rhopw->nrxx; - std::vector rho123(GlobalV::NSPIN*nrxx); - for(int is=0; is rho123(GlobalV::NSPIN * nrxx); + for (int is = 0; is < GlobalV::NSPIN; ++is) + { + if (is == 0 || is == 3 || !GlobalV::DOMAG_Z) { - ModuleBase::GlobalFunc::DCOPY(chr->rho[is], rho123.data() + is*nrxx, nrxx); + ModuleBase::GlobalFunc::DCOPY(chr->rho[is], rho123.data() + is * nrxx, nrxx); } } std::vector kin_r123; - if ((XC_Functional::get_func_type() == 3 || XC_Functional::get_func_type() == 5) && mixing_tau) + if ((XC_Functional::get_func_type() == 3 || XC_Functional::get_func_type() == 5) && mixing_tau) { - kin_r123.resize(GlobalV::NSPIN*nrxx); + kin_r123.resize(GlobalV::NSPIN * nrxx); ModuleBase::GlobalFunc::DCOPY(chr->kin_r[0], kin_r123.data(), GlobalV::NSPIN * nrxx); } @@ -302,18 +297,18 @@ void Charge_Mixing::mix_rho(const int& iter, Charge* chr) // --------------------------------------------------- // mohan add 2012-06-05 - // rho_save is the charge before mixing - for(int is=0; isrho_save[is], nrxx); + ModuleBase::GlobalFunc::DCOPY(rho123.data() + is * nrxx, chr->rho_save[is], nrxx); } } if ((XC_Functional::get_func_type() == 3 || XC_Functional::get_func_type() == 5) && mixing_tau) { - ModuleBase::GlobalFunc::DCOPY(kin_r123.data(), chr->kin_r_save[0], nrxx*GlobalV::NSPIN); + ModuleBase::GlobalFunc::DCOPY(kin_r123.data(), chr->kin_r_save[0], nrxx * GlobalV::NSPIN); } if (new_e_iteration) diff --git a/source/module_io/DEFAULT_VALUE.conf b/source/module_io/DEFAULT_VALUE.conf index 5503d19750..00cc3ee35d 100644 --- a/source/module_io/DEFAULT_VALUE.conf +++ b/source/module_io/DEFAULT_VALUE.conf @@ -113,7 +113,7 @@ occupations "smearing" smearing_method "fixed" smearing_sigma 0.01 - mixing_mode "pulay" + mixing_mode "broyden" mixing_beta -10.0 mixing_ndim 8 mixing_gg0 0.00 diff --git a/source/module_io/input.cpp b/source/module_io/input.cpp index 2463d37bf2..fc89e67bbd 100644 --- a/source/module_io/input.cpp +++ b/source/module_io/input.cpp @@ -282,7 +282,7 @@ void Input::Default(void) //---------------------------------------------------------- // charge mixing //---------------------------------------------------------- - mixing_mode = "pulay"; + mixing_mode = "broyden"; mixing_beta = -10.0; mixing_ndim = 8; mixing_gg0 = 0.00; // used in kerker method. mohan add 2014-09-27 diff --git a/source/module_io/test/input_test.cpp b/source/module_io/test/input_test.cpp index ee3575939e..23c5a2ee89 100644 --- a/source/module_io/test/input_test.cpp +++ b/source/module_io/test/input_test.cpp @@ -142,7 +142,7 @@ TEST_F(InputTest, Default) EXPECT_EQ(INPUT.occupations,"smearing"); EXPECT_EQ(INPUT.smearing_method,"fixed"); EXPECT_DOUBLE_EQ(INPUT.smearing_sigma,0.01); - EXPECT_EQ(INPUT.mixing_mode,"pulay"); + EXPECT_EQ(INPUT.mixing_mode,"broyden"); EXPECT_DOUBLE_EQ(INPUT.mixing_beta,-10.0); EXPECT_EQ(INPUT.mixing_ndim,8); EXPECT_DOUBLE_EQ(INPUT.mixing_gg0,0.00); @@ -484,7 +484,7 @@ TEST_F(InputTest, Read) EXPECT_EQ(INPUT.occupations,"smearing"); EXPECT_EQ(INPUT.smearing_method,"gauss"); EXPECT_DOUBLE_EQ(INPUT.smearing_sigma,0.002); - EXPECT_EQ(INPUT.mixing_mode,"pulay"); + EXPECT_EQ(INPUT.mixing_mode,"broyden"); EXPECT_DOUBLE_EQ(INPUT.mixing_beta,0.7); EXPECT_EQ(INPUT.mixing_ndim,8); EXPECT_DOUBLE_EQ(INPUT.mixing_gg0,0.00); diff --git a/source/module_io/test/input_test_para.cpp b/source/module_io/test/input_test_para.cpp index 4641b23412..048333ecdd 100644 --- a/source/module_io/test/input_test_para.cpp +++ b/source/module_io/test/input_test_para.cpp @@ -148,7 +148,7 @@ TEST_F(InputParaTest,Bcast) // EXPECT_EQ(INPUT.occupations,"smearing"); EXPECT_EQ(INPUT.smearing_method,"fixed"); EXPECT_DOUBLE_EQ(INPUT.smearing_sigma,0.01); - EXPECT_EQ(INPUT.mixing_mode,"pulay"); + EXPECT_EQ(INPUT.mixing_mode,"broyden"); EXPECT_DOUBLE_EQ(INPUT.mixing_beta,-10.0); EXPECT_EQ(INPUT.mixing_ndim,8); EXPECT_DOUBLE_EQ(INPUT.mixing_gg0,0.00); diff --git a/source/module_io/test/parameter_pool_test.cpp b/source/module_io/test/parameter_pool_test.cpp index e4de830c62..6bd80d95ce 100644 --- a/source/module_io/test/parameter_pool_test.cpp +++ b/source/module_io/test/parameter_pool_test.cpp @@ -146,7 +146,7 @@ // // EXPECT_EQ(INPUT.occupations,"smearing"); // EXPECT_EQ(INPUT.smearing_method, "fixed"); // EXPECT_DOUBLE_EQ(INPUT.smearing_sigma, 0.01); -// EXPECT_EQ(INPUT.mixing_mode, "pulay"); +// EXPECT_EQ(INPUT.mixing_mode, "broyden"); // EXPECT_DOUBLE_EQ(INPUT.mixing_beta, -10.0); // EXPECT_EQ(INPUT.mixing_ndim, 8); // EXPECT_DOUBLE_EQ(INPUT.mixing_gg0, 0.00); diff --git a/source/module_io/test/support/INPUT b/source/module_io/test/support/INPUT index d60f3d3bde..97b9565b1d 100644 --- a/source/module_io/test/support/INPUT +++ b/source/module_io/test/support/INPUT @@ -159,9 +159,9 @@ smearing_method gauss #type of smearing_method: gauss; fd; fixed; smearing_sigma 0.002 #energy range for smearing #Parameters (7.Charge Mixing) -mixing_type pulay #plain; pulay; broyden +mixing_type broyden #plain; pulay; broyden mixing_beta 0.7 #mixing parameter: 0 means no new charge -mixing_ndim 8 #mixing dimension in pulay +mixing_ndim 8 #mixing dimension in pulay or broyden mixing_gg0 0 #mixing parameter in kerker #Parameters (8.DOS) diff --git a/source/module_io/test/support/witestfile b/source/module_io/test/support/witestfile index 9293f7d3d6..c0bb40537b 100644 --- a/source/module_io/test/support/witestfile +++ b/source/module_io/test/support/witestfile @@ -156,9 +156,9 @@ smearing_method gauss #type of smearing_method: gauss; fd; fixed; smearing_sigma 0.002 #energy range for smearing #Parameters (7.Charge Mixing) -mixing_type pulay #plain; pulay; broyden +mixing_type broyden #plain; pulay; broyden mixing_beta 0.7 #mixing parameter: 0 means no new charge -mixing_ndim 8 #mixing dimension in pulay +mixing_ndim 8 #mixing dimension in pulay or broyden mixing_gg0 0 #mixing parameter in kerker #Parameters (8.DOS) diff --git a/source/module_io/test/write_input_test.cpp b/source/module_io/test/write_input_test.cpp index fe9f1cb694..6106cfe535 100644 --- a/source/module_io/test/write_input_test.cpp +++ b/source/module_io/test/write_input_test.cpp @@ -176,9 +176,9 @@ TEST_F(write_input,print) EXPECT_THAT(output,testing::HasSubstr("smearing_sigma 0.002 #energy range for smearing")); EXPECT_THAT(output,testing::HasSubstr("")); EXPECT_THAT(output,testing::HasSubstr("#Parameters (7.Charge Mixing)")); - EXPECT_THAT(output,testing::HasSubstr("mixing_type pulay #plain; pulay; broyden")); + EXPECT_THAT(output,testing::HasSubstr("mixing_type broyden #plain; pulay; broyden")); EXPECT_THAT(output,testing::HasSubstr("mixing_beta 0.7 #mixing parameter: 0 means no new charge")); - EXPECT_THAT(output,testing::HasSubstr("mixing_ndim 8 #mixing dimension in pulay")); + EXPECT_THAT(output,testing::HasSubstr("mixing_ndim 8 #mixing dimension in pulay or broyden")); EXPECT_THAT(output,testing::HasSubstr("mixing_gg0 0 #mixing parameter in kerker")); EXPECT_THAT(output,testing::HasSubstr("mixing_tau 0 #whether to mix tau in mGGA calculation")); EXPECT_THAT(output,testing::HasSubstr("mixing_dftu 0 #whether to mix locale in DFT+U calculation")); diff --git a/source/module_io/write_input.cpp b/source/module_io/write_input.cpp index a3f60d2c40..43545c277d 100644 --- a/source/module_io/write_input.cpp +++ b/source/module_io/write_input.cpp @@ -238,7 +238,7 @@ ModuleBase::GlobalFunc::OUTP(ofs, "out_bandgap", out_bandgap, "if true, print ou ofs << "\n#Parameters (7.Charge Mixing)" << std::endl; ModuleBase::GlobalFunc::OUTP(ofs, "mixing_type", mixing_mode, "plain; pulay; broyden"); ModuleBase::GlobalFunc::OUTP(ofs, "mixing_beta", mixing_beta, "mixing parameter: 0 means no new charge"); - ModuleBase::GlobalFunc::OUTP(ofs, "mixing_ndim", mixing_ndim, "mixing dimension in pulay"); + ModuleBase::GlobalFunc::OUTP(ofs, "mixing_ndim", mixing_ndim, "mixing dimension in pulay or broyden"); ModuleBase::GlobalFunc::OUTP(ofs, "mixing_gg0", mixing_gg0, "mixing parameter in kerker"); ModuleBase::GlobalFunc::OUTP(ofs, "mixing_tau", mixing_tau, "whether to mix tau in mGGA calculation"); ModuleBase::GlobalFunc::OUTP(ofs, "mixing_dftu", mixing_dftu, "whether to mix locale in DFT+U calculation"); diff --git a/tests/deepks/601_PW_deepks_d_H2O/INPUT b/tests/deepks/601_PW_deepks_d_H2O/INPUT index ca3a961408..8cd4bf65e4 100644 --- a/tests/deepks/601_PW_deepks_d_H2O/INPUT +++ b/tests/deepks/601_PW_deepks_d_H2O/INPUT @@ -20,7 +20,7 @@ smearing_method gaussian smearing_sigma 0.1 #Parameters (5.Mixing) -mixing_type pulay +mixing_type broyden mixing_beta 0.4 #Parameters (6.File) diff --git a/tests/deepks/601_PW_deepks_d_H2O/README b/tests/deepks/601_PW_deepks_d_H2O/README index 9945e03bed..edbac8511e 100644 --- a/tests/deepks/601_PW_deepks_d_H2O/README +++ b/tests/deepks/601_PW_deepks_d_H2O/README @@ -6,5 +6,5 @@ This test for: *sg15 pseudopotential *smearing_method gauss *ks_solver cg -*mixing_type pulay +*mixing_type broyden *mixing_beta 0.4 diff --git a/tests/deepks/601_PW_deepks_p_H2O/INPUT b/tests/deepks/601_PW_deepks_p_H2O/INPUT index f8137c5a34..93595ffd33 100644 --- a/tests/deepks/601_PW_deepks_p_H2O/INPUT +++ b/tests/deepks/601_PW_deepks_p_H2O/INPUT @@ -21,7 +21,7 @@ smearing_method gaussian smearing_sigma 0.1 #Parameters (5.Mixing) -mixing_type pulay +mixing_type broyden mixing_beta 0.4 #Parameters (6.File) diff --git a/tests/deepks/601_PW_deepks_p_H2O/README b/tests/deepks/601_PW_deepks_p_H2O/README index 9945e03bed..edbac8511e 100644 --- a/tests/deepks/601_PW_deepks_p_H2O/README +++ b/tests/deepks/601_PW_deepks_p_H2O/README @@ -6,5 +6,5 @@ This test for: *sg15 pseudopotential *smearing_method gauss *ks_solver cg -*mixing_type pulay +*mixing_type broyden *mixing_beta 0.4 diff --git a/tests/deepks/601_PW_deepks_s_H2O/INPUT b/tests/deepks/601_PW_deepks_s_H2O/INPUT index 4a0ad831db..9f8840ad7b 100644 --- a/tests/deepks/601_PW_deepks_s_H2O/INPUT +++ b/tests/deepks/601_PW_deepks_s_H2O/INPUT @@ -21,7 +21,7 @@ smearing_method gaussian smearing_sigma 0.1 #Parameters (5.Mixing) -mixing_type pulay +mixing_type broyden mixing_beta 0.4 #Parameters (6.File) diff --git a/tests/deepks/601_PW_deepks_s_H2O/README b/tests/deepks/601_PW_deepks_s_H2O/README index 9945e03bed..edbac8511e 100644 --- a/tests/deepks/601_PW_deepks_s_H2O/README +++ b/tests/deepks/601_PW_deepks_s_H2O/README @@ -6,5 +6,5 @@ This test for: *sg15 pseudopotential *smearing_method gauss *ks_solver cg -*mixing_type pulay +*mixing_type broyden *mixing_beta 0.4 diff --git a/tests/deepks/602_NO_deepks_d_H2O_scf_lda2pbe/INPUT b/tests/deepks/602_NO_deepks_d_H2O_scf_lda2pbe/INPUT index 8290c2d2c3..e83f234188 100644 --- a/tests/deepks/602_NO_deepks_d_H2O_scf_lda2pbe/INPUT +++ b/tests/deepks/602_NO_deepks_d_H2O_scf_lda2pbe/INPUT @@ -22,7 +22,7 @@ smearing_method gaussian smearing_sigma 0.02 #Parameters (5.Mixing) -mixing_type pulay +mixing_type broyden mixing_beta 0.4 #Parameters (6.File) diff --git a/tests/deepks/603_NO_deepks_CH4/INPUT b/tests/deepks/603_NO_deepks_CH4/INPUT index d68fcdae4c..88c140b038 100644 --- a/tests/deepks/603_NO_deepks_CH4/INPUT +++ b/tests/deepks/603_NO_deepks_CH4/INPUT @@ -26,7 +26,7 @@ smearing_method gaussian smearing_sigma 0.02 #Parameters (5.Mixing) -mixing_type pulay +mixing_type broyden mixing_beta 0.4 deepks_scf 1 diff --git a/tests/deepks/603_NO_deepks_H2O_bandgap/INPUT b/tests/deepks/603_NO_deepks_H2O_bandgap/INPUT index 5263cf9c8b..74ce7b0ba3 100644 --- a/tests/deepks/603_NO_deepks_H2O_bandgap/INPUT +++ b/tests/deepks/603_NO_deepks_H2O_bandgap/INPUT @@ -10,7 +10,7 @@ orbital_dir ../../PP_ORB basis_type lcao dft_functional pbe gamma_only 1 -mixing_type pulay +mixing_type broyden mixing_beta 0.400000 smearing_method gaussian smearing_sigma 0.020000 diff --git a/tests/deepks/603_NO_deepks_H2O_multik/INPUT b/tests/deepks/603_NO_deepks_H2O_multik/INPUT index f71b811609..18d203c96b 100644 --- a/tests/deepks/603_NO_deepks_H2O_multik/INPUT +++ b/tests/deepks/603_NO_deepks_H2O_multik/INPUT @@ -10,7 +10,7 @@ orbital_dir ../../PP_ORB basis_type lcao dft_functional pbe gamma_only 0 -mixing_type pulay +mixing_type broyden mixing_beta 0.400000 smearing_method gaussian smearing_sigma 0.020000 diff --git a/tests/deepks/603_NO_deepks_SiO2_bandgap_multik/INPUT b/tests/deepks/603_NO_deepks_SiO2_bandgap_multik/INPUT index a168f05633..fa62e537bb 100644 --- a/tests/deepks/603_NO_deepks_SiO2_bandgap_multik/INPUT +++ b/tests/deepks/603_NO_deepks_SiO2_bandgap_multik/INPUT @@ -10,7 +10,7 @@ scf_nmax 35 basis_type lcao dft_functional lda gamma_only 0 -mixing_type pulay +mixing_type broyden mixing_beta 0.400000 smearing_method gaussian smearing_sigma 0.020000 diff --git a/tests/deepks/603_NO_deepks_ethanol/INPUT b/tests/deepks/603_NO_deepks_ethanol/INPUT index 62a127fb94..05a4fc3595 100644 --- a/tests/deepks/603_NO_deepks_ethanol/INPUT +++ b/tests/deepks/603_NO_deepks_ethanol/INPUT @@ -23,7 +23,7 @@ smearing_method gaussian smearing_sigma 0.02 #Parameters (5.Mixing) -mixing_type pulay +mixing_type broyden mixing_beta 0.4 #Parameters (6.File) diff --git a/tests/deepks/603_NO_deepks_watertrimer/INPUT b/tests/deepks/603_NO_deepks_watertrimer/INPUT index 69ca690011..86e6cd48ea 100644 --- a/tests/deepks/603_NO_deepks_watertrimer/INPUT +++ b/tests/deepks/603_NO_deepks_watertrimer/INPUT @@ -10,7 +10,7 @@ scf_nmax 50 basis_type lcao dft_functional lda gamma_only 1 -mixing_type pulay +mixing_type broyden mixing_beta 0.400000 nbands 18 smearing_method gaussian diff --git a/tests/integrate/101_PW_15_f_pseudopots/INPUT b/tests/integrate/101_PW_15_f_pseudopots/INPUT index 1acfc35502..0e0bc273d2 100644 --- a/tests/integrate/101_PW_15_f_pseudopots/INPUT +++ b/tests/integrate/101_PW_15_f_pseudopots/INPUT @@ -20,6 +20,6 @@ smearing_method gauss smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type pulay +mixing_type broyden mixing_beta 0.7 diff --git a/tests/integrate/101_PW_15_f_pseudopots/README b/tests/integrate/101_PW_15_f_pseudopots/README index 773abcdc3c..a160db7610 100644 --- a/tests/integrate/101_PW_15_f_pseudopots/README +++ b/tests/integrate/101_PW_15_f_pseudopots/README @@ -1,5 +1,5 @@ This test for: *fcc Ce *SG15 pseudopotential containing f electron -*mixing_type pulay +*mixing_type broyden *mixing_beta 0.7 diff --git a/tests/integrate/101_PW_15_lowz/INPUT b/tests/integrate/101_PW_15_lowz/INPUT index 57ebe6fdfb..fda37553da 100644 --- a/tests/integrate/101_PW_15_lowz/INPUT +++ b/tests/integrate/101_PW_15_lowz/INPUT @@ -22,7 +22,7 @@ smearing_method fd smearing_sigma 0.1 #Parameters (5.Mixing) -mixing_type pulay +mixing_type broyden mixing_beta 0.7 nx 24 diff --git a/tests/integrate/101_PW_15_pseudopots/INPUT b/tests/integrate/101_PW_15_pseudopots/INPUT index d84cc13f3b..a2944455c4 100644 --- a/tests/integrate/101_PW_15_pseudopots/INPUT +++ b/tests/integrate/101_PW_15_pseudopots/INPUT @@ -21,5 +21,5 @@ smearing_method gauss smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type pulay +mixing_type broyden mixing_beta 0.7 diff --git a/tests/integrate/101_PW_15_pseudopots/README b/tests/integrate/101_PW_15_pseudopots/README index 8c54a94ef3..a90db711bb 100644 --- a/tests/integrate/101_PW_15_pseudopots/README +++ b/tests/integrate/101_PW_15_pseudopots/README @@ -1,5 +1,5 @@ This test for: *Si-diamond *sg15 pseudopotential -*mixing_type pulay-kerker +*mixing_type broyden-kerker *mixing_beta 0.7 diff --git a/tests/integrate/101_PW_15_pseudopots_LDA/INPUT b/tests/integrate/101_PW_15_pseudopots_LDA/INPUT index 63311248e6..d8d0178ab1 100644 --- a/tests/integrate/101_PW_15_pseudopots_LDA/INPUT +++ b/tests/integrate/101_PW_15_pseudopots_LDA/INPUT @@ -21,7 +21,7 @@ smearing_method gauss smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type pulay +mixing_type broyden mixing_beta 0.7 dft_functional pz diff --git a/tests/integrate/101_PW_15_pseudopots_LDA/README b/tests/integrate/101_PW_15_pseudopots_LDA/README index 8c54a94ef3..a90db711bb 100644 --- a/tests/integrate/101_PW_15_pseudopots_LDA/README +++ b/tests/integrate/101_PW_15_pseudopots_LDA/README @@ -1,5 +1,5 @@ This test for: *Si-diamond *sg15 pseudopotential -*mixing_type pulay-kerker +*mixing_type broyden-kerker *mixing_beta 0.7 diff --git a/tests/integrate/101_PW_15_pseudopots_LibxcLDA/INPUT b/tests/integrate/101_PW_15_pseudopots_LibxcLDA/INPUT index bd7a0fd445..96a7d117e1 100644 --- a/tests/integrate/101_PW_15_pseudopots_LibxcLDA/INPUT +++ b/tests/integrate/101_PW_15_pseudopots_LibxcLDA/INPUT @@ -21,7 +21,7 @@ smearing_method gauss smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type pulay +mixing_type broyden mixing_beta 0.7 dft_functional XC_LDA_X+XC_LDA_C_PZ diff --git a/tests/integrate/101_PW_15_pseudopots_LibxcLDA/README b/tests/integrate/101_PW_15_pseudopots_LibxcLDA/README index 8c54a94ef3..a90db711bb 100644 --- a/tests/integrate/101_PW_15_pseudopots_LibxcLDA/README +++ b/tests/integrate/101_PW_15_pseudopots_LibxcLDA/README @@ -1,5 +1,5 @@ This test for: *Si-diamond *sg15 pseudopotential -*mixing_type pulay-kerker +*mixing_type broyden-kerker *mixing_beta 0.7 diff --git a/tests/integrate/101_PW_OU_pseudopots/INPUT b/tests/integrate/101_PW_OU_pseudopots/INPUT index dbe06b09dd..94d4346330 100644 --- a/tests/integrate/101_PW_OU_pseudopots/INPUT +++ b/tests/integrate/101_PW_OU_pseudopots/INPUT @@ -21,7 +21,7 @@ smearing_method gauss smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type pulay +mixing_type broyden mixing_beta 0.7 cal_force 1 diff --git a/tests/integrate/101_PW_VW_pseudopots/INPUT b/tests/integrate/101_PW_VW_pseudopots/INPUT index b8094f4126..746a32b8ce 100644 --- a/tests/integrate/101_PW_VW_pseudopots/INPUT +++ b/tests/integrate/101_PW_VW_pseudopots/INPUT @@ -21,6 +21,6 @@ smearing_method gauss smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type pulay +mixing_type broyden mixing_beta 0.7 diff --git a/tests/integrate/101_PW_blps_pseudopots/INPUT b/tests/integrate/101_PW_blps_pseudopots/INPUT index 2fc2e5c232..decaeb9d91 100644 --- a/tests/integrate/101_PW_blps_pseudopots/INPUT +++ b/tests/integrate/101_PW_blps_pseudopots/INPUT @@ -22,5 +22,5 @@ smearing_method gauss smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type pulay +mixing_type broyden mixing_beta 0.7 diff --git a/tests/integrate/101_PW_blps_pseudopots/README b/tests/integrate/101_PW_blps_pseudopots/README index c33728c7d3..30643c29d3 100644 --- a/tests/integrate/101_PW_blps_pseudopots/README +++ b/tests/integrate/101_PW_blps_pseudopots/README @@ -1,5 +1,5 @@ This test for: *Si-diamond *BLPS (Bulk local pseudopotential) -*mixing_type pulay-kerker +*mixing_type broyden-kerker *mixing_beta 0.7 diff --git a/tests/integrate/101_PW_upf100_Al_pseudopots/INPUT b/tests/integrate/101_PW_upf100_Al_pseudopots/INPUT index 64a463811f..459347bea3 100644 --- a/tests/integrate/101_PW_upf100_Al_pseudopots/INPUT +++ b/tests/integrate/101_PW_upf100_Al_pseudopots/INPUT @@ -21,5 +21,5 @@ smearing_method gauss smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type pulay +mixing_type broyden mixing_beta 0.7 diff --git a/tests/integrate/101_PW_upf201_Al_pseudopots/INPUT b/tests/integrate/101_PW_upf201_Al_pseudopots/INPUT index fd4f881197..8a3a962f7a 100644 --- a/tests/integrate/101_PW_upf201_Al_pseudopots/INPUT +++ b/tests/integrate/101_PW_upf201_Al_pseudopots/INPUT @@ -21,5 +21,5 @@ smearing_method gauss smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type pulay +mixing_type broyden mixing_beta 0.7 diff --git a/tests/integrate/101_PW_upf201_Al_pseudopots/README b/tests/integrate/101_PW_upf201_Al_pseudopots/README index aec0a51874..eb66dbf457 100644 --- a/tests/integrate/101_PW_upf201_Al_pseudopots/README +++ b/tests/integrate/101_PW_upf201_Al_pseudopots/README @@ -1,5 +1,5 @@ This test for: *Al-fcc *upf201 pseudopotential -*mixing_type pulay-kerker +*mixing_type broyden-kerker *mixing_beta 0.7 diff --git a/tests/integrate/101_PW_upf201_Eu_pseudopots/INPUT b/tests/integrate/101_PW_upf201_Eu_pseudopots/INPUT index bff204fd90..19bb36bf6a 100644 --- a/tests/integrate/101_PW_upf201_Eu_pseudopots/INPUT +++ b/tests/integrate/101_PW_upf201_Eu_pseudopots/INPUT @@ -14,5 +14,5 @@ basis_type pw smearing_method gauss smearing_sigma 0.002 -mixing_type pulay // about charge mixing +mixing_type broyden // about charge mixing mixing_beta 0.7 diff --git a/tests/integrate/101_PW_upf201_blps_pseudopots/INPUT b/tests/integrate/101_PW_upf201_blps_pseudopots/INPUT index 31855196ab..e53d3ae6d8 100644 --- a/tests/integrate/101_PW_upf201_blps_pseudopots/INPUT +++ b/tests/integrate/101_PW_upf201_blps_pseudopots/INPUT @@ -18,5 +18,5 @@ smearing_method gauss smearing_sigma 0.0074 #Parameters (5.Mixing) -mixing_type pulay +mixing_type broyden mixing_beta 0.7 diff --git a/tests/integrate/101_PW_upf201_pseudopots/INPUT b/tests/integrate/101_PW_upf201_pseudopots/INPUT index d84cc13f3b..a2944455c4 100644 --- a/tests/integrate/101_PW_upf201_pseudopots/INPUT +++ b/tests/integrate/101_PW_upf201_pseudopots/INPUT @@ -21,5 +21,5 @@ smearing_method gauss smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type pulay +mixing_type broyden mixing_beta 0.7 diff --git a/tests/integrate/101_PW_upf201_pseudopots/README b/tests/integrate/101_PW_upf201_pseudopots/README index c67e544f9e..a122821854 100644 --- a/tests/integrate/101_PW_upf201_pseudopots/README +++ b/tests/integrate/101_PW_upf201_pseudopots/README @@ -1,5 +1,5 @@ This test for: *Si-diamond *upf201 pseudopotential -*mixing_type pulay-kerker +*mixing_type broyden-kerker *mixing_beta 0.7 diff --git a/tests/integrate/101_PW_upf201_upf100_pseudopots/INPUT b/tests/integrate/101_PW_upf201_upf100_pseudopots/INPUT index 31855196ab..e53d3ae6d8 100644 --- a/tests/integrate/101_PW_upf201_upf100_pseudopots/INPUT +++ b/tests/integrate/101_PW_upf201_upf100_pseudopots/INPUT @@ -18,5 +18,5 @@ smearing_method gauss smearing_sigma 0.0074 #Parameters (5.Mixing) -mixing_type pulay +mixing_type broyden mixing_beta 0.7 diff --git a/tests/integrate/102_PW_BPCG/INPUT b/tests/integrate/102_PW_BPCG/INPUT index 40cd9894fc..e6e0327ceb 100644 --- a/tests/integrate/102_PW_BPCG/INPUT +++ b/tests/integrate/102_PW_BPCG/INPUT @@ -29,6 +29,6 @@ cal_force 1 cal_stress 1 #test_stress 1 -mixing_type pulay +mixing_type broyden mixing_beta 0.4 mixing_gg0 1.5 diff --git a/tests/integrate/102_PW_BPCG/README b/tests/integrate/102_PW_BPCG/README index c0ee456189..b8f97be67a 100644 --- a/tests/integrate/102_PW_BPCG/README +++ b/tests/integrate/102_PW_BPCG/README @@ -5,5 +5,5 @@ This test for: *sg15 pseudopotential *smearing_method gauss *ks_solver bpcg -*mixing_type pulay-kerker +*mixing_type broyden-kerker *mixing_beta 0.4 diff --git a/tests/integrate/103_PW_15_CS_CF/INPUT b/tests/integrate/103_PW_15_CS_CF/INPUT index 8793d0a6ce..c783334fe8 100644 --- a/tests/integrate/103_PW_15_CS_CF/INPUT +++ b/tests/integrate/103_PW_15_CS_CF/INPUT @@ -28,6 +28,6 @@ cal_force 1 cal_stress 1 #test_stress 1 -mixing_type pulay +mixing_type broyden mixing_beta 0.4 mixing_gg0 1.5 diff --git a/tests/integrate/103_PW_15_CS_CF/README b/tests/integrate/103_PW_15_CS_CF/README index 841c845d53..84a084c7b0 100644 --- a/tests/integrate/103_PW_15_CS_CF/README +++ b/tests/integrate/103_PW_15_CS_CF/README @@ -5,5 +5,5 @@ This test for: *sg15 pseudopotential *smearing_method gauss *ks_solver cg -*mixing_type pulay-kerker +*mixing_type broyden-kerker *mixing_beta 0.4 diff --git a/tests/integrate/103_PW_15_CS_CF_bspline/INPUT b/tests/integrate/103_PW_15_CS_CF_bspline/INPUT index fe96013582..b4034e604b 100644 --- a/tests/integrate/103_PW_15_CS_CF_bspline/INPUT +++ b/tests/integrate/103_PW_15_CS_CF_bspline/INPUT @@ -28,7 +28,7 @@ cal_force 1 cal_stress 1 #test_stress 1 -mixing_type pulay +mixing_type broyden mixing_beta 0.4 mixing_gg0 1.5 nbspline 20 diff --git a/tests/integrate/103_PW_15_CS_CF_bspline/README b/tests/integrate/103_PW_15_CS_CF_bspline/README index aa31ae76af..eb210a33f3 100644 --- a/tests/integrate/103_PW_15_CS_CF_bspline/README +++ b/tests/integrate/103_PW_15_CS_CF_bspline/README @@ -6,6 +6,6 @@ This test for: *sg15 pseudopotential *smearing_method gauss *ks_solver cg -*mixing_type pulay-kerker +*mixing_type broyden-kerker *mixing_beta 0.4 *nbspline 20 diff --git a/tests/integrate/103_PW_OU_CS_CF/INPUT b/tests/integrate/103_PW_OU_CS_CF/INPUT index dec437cf31..9b68f4388f 100644 --- a/tests/integrate/103_PW_OU_CS_CF/INPUT +++ b/tests/integrate/103_PW_OU_CS_CF/INPUT @@ -30,6 +30,6 @@ cal_force 1 cal_stress 1 #test_stress 1 -mixing_type pulay +mixing_type broyden mixing_beta 0.4 mixing_gg0 1.5 diff --git a/tests/integrate/103_PW_OU_CS_CF/README b/tests/integrate/103_PW_OU_CS_CF/README index b7ab2304fe..85c92533a6 100644 --- a/tests/integrate/103_PW_OU_CS_CF/README +++ b/tests/integrate/103_PW_OU_CS_CF/README @@ -5,5 +5,5 @@ This test for: *dojo pseudopotential *smearing_method gauss *ks_solver cg -*mixing_type pulay-kerker +*mixing_type broyden-kerker *mixing_beta 0.4 diff --git a/tests/integrate/104_PW_AF_magnetic/INPUT b/tests/integrate/104_PW_AF_magnetic/INPUT index f387898f40..ce42b39b6d 100644 --- a/tests/integrate/104_PW_AF_magnetic/INPUT +++ b/tests/integrate/104_PW_AF_magnetic/INPUT @@ -18,7 +18,7 @@ out_chg 0 smearing_method gaussian smearing_sigma 0.07 -mixing_type pulay +mixing_type broyden mixing_beta 0.5 mixing_ndim 10 diff --git a/tests/integrate/104_PW_FM_magnetic/INPUT b/tests/integrate/104_PW_FM_magnetic/INPUT index f387898f40..ce42b39b6d 100644 --- a/tests/integrate/104_PW_FM_magnetic/INPUT +++ b/tests/integrate/104_PW_FM_magnetic/INPUT @@ -18,7 +18,7 @@ out_chg 0 smearing_method gaussian smearing_sigma 0.07 -mixing_type pulay +mixing_type broyden mixing_beta 0.5 mixing_ndim 10 diff --git a/tests/integrate/104_PW_NC_magnetic/INPUT b/tests/integrate/104_PW_NC_magnetic/INPUT index 0ef3d0b935..622af75b86 100644 --- a/tests/integrate/104_PW_NC_magnetic/INPUT +++ b/tests/integrate/104_PW_NC_magnetic/INPUT @@ -18,7 +18,7 @@ noncolin 1 smearing_method gaussian smearing_sigma 0.07 -mixing_type pulay +mixing_type broyden mixing_beta 0.5 mixing_ndim 10 diff --git a/tests/integrate/105_PW_FD_smearing/INPUT b/tests/integrate/105_PW_FD_smearing/INPUT index c77c8b4524..aea44c4a4c 100644 --- a/tests/integrate/105_PW_FD_smearing/INPUT +++ b/tests/integrate/105_PW_FD_smearing/INPUT @@ -21,6 +21,6 @@ smearing_method fd smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type pulay +mixing_type broyden mixing_beta 0.6 mixing_gg0 2 diff --git a/tests/integrate/105_PW_GA_smearing/INPUT b/tests/integrate/105_PW_GA_smearing/INPUT index bb4dfa4d7c..149e0a585a 100644 --- a/tests/integrate/105_PW_GA_smearing/INPUT +++ b/tests/integrate/105_PW_GA_smearing/INPUT @@ -21,6 +21,6 @@ smearing_method gauss smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type pulay +mixing_type broyden mixing_beta 0.3 mixing_gg0 1.5 diff --git a/tests/integrate/106_PW_PK_chargemixing/INPUT b/tests/integrate/106_PW_PK_chargemixing/INPUT index 18729bf78e..2132fca512 100644 --- a/tests/integrate/106_PW_PK_chargemixing/INPUT +++ b/tests/integrate/106_PW_PK_chargemixing/INPUT @@ -21,7 +21,7 @@ smearing_method gauss smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type pulay +mixing_type broyden mixing_beta 0.7 mixing_gg0 1.5 diff --git a/tests/integrate/106_PW_PU_chargemixing/INPUT b/tests/integrate/106_PW_PU_chargemixing/INPUT index ec1d7406d7..0636e83165 100644 --- a/tests/integrate/106_PW_PU_chargemixing/INPUT +++ b/tests/integrate/106_PW_PU_chargemixing/INPUT @@ -21,6 +21,6 @@ smearing_method gauss smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type pulay +mixing_type broyden mixing_beta 0.7 diff --git a/tests/integrate/107_PW_CHG_mismatch/INPUT b/tests/integrate/107_PW_CHG_mismatch/INPUT index 4a2a9c180f..343b74c6a3 100644 --- a/tests/integrate/107_PW_CHG_mismatch/INPUT +++ b/tests/integrate/107_PW_CHG_mismatch/INPUT @@ -25,5 +25,5 @@ smearing_method gauss smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type pulay +mixing_type broyden mixing_beta 0.7 diff --git a/tests/integrate/108_PW_RE/INPUT b/tests/integrate/108_PW_RE/INPUT index 08e194ee7d..d57d243047 100644 --- a/tests/integrate/108_PW_RE/INPUT +++ b/tests/integrate/108_PW_RE/INPUT @@ -19,7 +19,7 @@ cal_force 1 force_thr_ev 1.0e-3 ks_solver cg -mixing_type pulay +mixing_type broyden mixing_beta 0.7 mixing_gg0 1.5 pseudo_dir ../../PP_ORB diff --git a/tests/integrate/108_PW_RE_MB/INPUT b/tests/integrate/108_PW_RE_MB/INPUT index b3625749e9..b83dea68c6 100644 --- a/tests/integrate/108_PW_RE_MB/INPUT +++ b/tests/integrate/108_PW_RE_MB/INPUT @@ -26,7 +26,7 @@ smearing_method gauss smearing_sigma 0.002 #Parameters (6.Mixing) -mixing_type pulay +mixing_type broyden mixing_beta 0.5 relax_new 0 diff --git a/tests/integrate/108_PW_RE_MB/README b/tests/integrate/108_PW_RE_MB/README index 2241bbce25..b7c389f4c2 100644 --- a/tests/integrate/108_PW_RE_MB/README +++ b/tests/integrate/108_PW_RE_MB/README @@ -5,5 +5,5 @@ This test for: *sg15 pseudopotential *smearing_method gauss *relax_method bfgs -*mixing_type pulay +*mixing_type broyden *mixing_beta 0.5 diff --git a/tests/integrate/108_PW_RE_MG/INPUT b/tests/integrate/108_PW_RE_MG/INPUT index 1a05ef9b48..af7cac0310 100644 --- a/tests/integrate/108_PW_RE_MG/INPUT +++ b/tests/integrate/108_PW_RE_MG/INPUT @@ -26,7 +26,7 @@ smearing_method gauss smearing_sigma 0.002 #Parameters (6.Mixing) -mixing_type pulay +mixing_type broyden mixing_beta 0.5 relax_new 0 diff --git a/tests/integrate/108_PW_RE_MG/README b/tests/integrate/108_PW_RE_MG/README index a730aa68ef..c0dc3300a0 100644 --- a/tests/integrate/108_PW_RE_MG/README +++ b/tests/integrate/108_PW_RE_MG/README @@ -5,5 +5,5 @@ This test for: *sg15 pseudopotential *smearing_method gauss *relax_method cg -*mixing_type pulay +*mixing_type broyden *mixing_beta 0.5 diff --git a/tests/integrate/109_PW_CR/INPUT b/tests/integrate/109_PW_CR/INPUT index ddbbfa027a..7db59dbd28 100644 --- a/tests/integrate/109_PW_CR/INPUT +++ b/tests/integrate/109_PW_CR/INPUT @@ -19,6 +19,6 @@ cal_force 1 force_thr_ev 1.0e-3 #ks_solver scalapack_gvx -mixing_type pulay +mixing_type broyden mixing_beta 0.7 mixing_gg0 1.5 diff --git a/tests/integrate/109_PW_CR/README b/tests/integrate/109_PW_CR/README index 4cd6861ff1..2b9f8142c9 100644 --- a/tests/integrate/109_PW_CR/README +++ b/tests/integrate/109_PW_CR/README @@ -5,5 +5,5 @@ This test for: cell-relax *sg15 pseudopotential *smearing_method gauss *ks_solver cg -*mixing_type pulay-kerker +*mixing_type broyden-kerker *mixing_beta 0.7 diff --git a/tests/integrate/109_PW_CR_fix_a/INPUT b/tests/integrate/109_PW_CR_fix_a/INPUT index 26a6074964..cd52204c96 100644 --- a/tests/integrate/109_PW_CR_fix_a/INPUT +++ b/tests/integrate/109_PW_CR_fix_a/INPUT @@ -20,7 +20,7 @@ stress_thr 1e-6 cal_force 1 force_thr_ev 1.0e-3 -mixing_type pulay +mixing_type broyden mixing_beta 0.7 mixing_gg0 1.5 diff --git a/tests/integrate/109_PW_CR_fix_a/README b/tests/integrate/109_PW_CR_fix_a/README index 51f7f09791..ece822ecbf 100644 --- a/tests/integrate/109_PW_CR_fix_a/README +++ b/tests/integrate/109_PW_CR_fix_a/README @@ -6,5 +6,5 @@ This test for: cell-relax *sg15 pseudopotential *smearing_method gauss *ks_solver cg -*mixing_type pulay-kerker +*mixing_type broyden-kerker *mixing_beta 0.7 diff --git a/tests/integrate/109_PW_CR_fix_ab/INPUT b/tests/integrate/109_PW_CR_fix_ab/INPUT index 69589c30cf..4d9b90c73c 100644 --- a/tests/integrate/109_PW_CR_fix_ab/INPUT +++ b/tests/integrate/109_PW_CR_fix_ab/INPUT @@ -20,7 +20,7 @@ stress_thr 1e-6 cal_force 1 force_thr_ev 1.0e-3 -mixing_type pulay +mixing_type broyden mixing_beta 0.7 mixing_gg0 1.5 diff --git a/tests/integrate/109_PW_CR_fix_ab/README b/tests/integrate/109_PW_CR_fix_ab/README index 762919a64b..3e6942ba21 100644 --- a/tests/integrate/109_PW_CR_fix_ab/README +++ b/tests/integrate/109_PW_CR_fix_ab/README @@ -6,5 +6,5 @@ This test for: cell-relax *sg15 pseudopotential *smearing_method gauss *ks_solver cg -*mixing_type pulay-kerker +*mixing_type broyden-kerker *mixing_beta 0.7 diff --git a/tests/integrate/109_PW_CR_fix_abc/INPUT b/tests/integrate/109_PW_CR_fix_abc/INPUT index 06b2e68478..e858f70d25 100644 --- a/tests/integrate/109_PW_CR_fix_abc/INPUT +++ b/tests/integrate/109_PW_CR_fix_abc/INPUT @@ -19,7 +19,7 @@ stress_thr 1e-6 cal_force 1 force_thr_ev 1.0e-3 -mixing_type pulay +mixing_type broyden mixing_beta 0.7 mixing_gg0 1.5 diff --git a/tests/integrate/109_PW_CR_fix_abc/README b/tests/integrate/109_PW_CR_fix_abc/README index c167c14902..d09a61c0c9 100644 --- a/tests/integrate/109_PW_CR_fix_abc/README +++ b/tests/integrate/109_PW_CR_fix_abc/README @@ -6,5 +6,5 @@ This test for: cell-relax *sg15 pseudopotential *smearing_method gauss *ks_solver cg -*mixing_type pulay-kerker +*mixing_type broyden-kerker *mixing_beta 0.7 diff --git a/tests/integrate/109_PW_CR_fix_ac/INPUT b/tests/integrate/109_PW_CR_fix_ac/INPUT index b1952b873e..d765b5784a 100644 --- a/tests/integrate/109_PW_CR_fix_ac/INPUT +++ b/tests/integrate/109_PW_CR_fix_ac/INPUT @@ -20,7 +20,7 @@ stress_thr 1e-6 cal_force 1 force_thr_ev 1.0e-3 -mixing_type pulay +mixing_type broyden mixing_beta 0.7 mixing_gg0 1.5 diff --git a/tests/integrate/109_PW_CR_fix_ac/README b/tests/integrate/109_PW_CR_fix_ac/README index ecfa404b70..df229e0ae5 100644 --- a/tests/integrate/109_PW_CR_fix_ac/README +++ b/tests/integrate/109_PW_CR_fix_ac/README @@ -6,5 +6,5 @@ This test for: cell-relax *sg15 pseudopotential *smearing_method gauss *ks_solver cg -*mixing_type pulay-kerker +*mixing_type broyden-kerker *mixing_beta 0.7 diff --git a/tests/integrate/109_PW_CR_fix_b/INPUT b/tests/integrate/109_PW_CR_fix_b/INPUT index 2300954809..39d2fdde1e 100644 --- a/tests/integrate/109_PW_CR_fix_b/INPUT +++ b/tests/integrate/109_PW_CR_fix_b/INPUT @@ -20,7 +20,7 @@ stress_thr 1e-6 cal_force 1 force_thr_ev 1.0e-3 -mixing_type pulay +mixing_type broyden mixing_beta 0.7 mixing_gg0 1.5 diff --git a/tests/integrate/109_PW_CR_fix_b/README b/tests/integrate/109_PW_CR_fix_b/README index 752aa130fc..5d0b29cfee 100644 --- a/tests/integrate/109_PW_CR_fix_b/README +++ b/tests/integrate/109_PW_CR_fix_b/README @@ -6,5 +6,5 @@ This test for: cell-relax *sg15 pseudopotential *smearing_method gauss *ks_solver cg -*mixing_type pulay-kerker +*mixing_type broyden-kerker *mixing_beta 0.7 diff --git a/tests/integrate/109_PW_CR_fix_bc/INPUT b/tests/integrate/109_PW_CR_fix_bc/INPUT index f9b524f305..db2fbe29ed 100644 --- a/tests/integrate/109_PW_CR_fix_bc/INPUT +++ b/tests/integrate/109_PW_CR_fix_bc/INPUT @@ -20,7 +20,7 @@ stress_thr 1e-6 cal_force 1 force_thr_ev 1.0e-3 -mixing_type pulay +mixing_type broyden mixing_beta 0.7 mixing_gg0 1.5 diff --git a/tests/integrate/109_PW_CR_fix_bc/README b/tests/integrate/109_PW_CR_fix_bc/README index 0665411292..de1bc30164 100644 --- a/tests/integrate/109_PW_CR_fix_bc/README +++ b/tests/integrate/109_PW_CR_fix_bc/README @@ -6,5 +6,5 @@ This test for: cell-relax *sg15 pseudopotential *smearing_method gauss *ks_solver cg -*mixing_type pulay-kerker +*mixing_type broyden-kerker *mixing_beta 0.7 diff --git a/tests/integrate/109_PW_CR_fix_c/INPUT b/tests/integrate/109_PW_CR_fix_c/INPUT index 1a1bdb611d..8afb54dc27 100644 --- a/tests/integrate/109_PW_CR_fix_c/INPUT +++ b/tests/integrate/109_PW_CR_fix_c/INPUT @@ -20,7 +20,7 @@ stress_thr 1e-6 cal_force 1 force_thr_ev 1.0e-3 -mixing_type pulay +mixing_type broyden mixing_beta 0.7 mixing_gg0 1.5 diff --git a/tests/integrate/109_PW_CR_fix_c/README b/tests/integrate/109_PW_CR_fix_c/README index d516f9c54a..ea2abbebf3 100644 --- a/tests/integrate/109_PW_CR_fix_c/README +++ b/tests/integrate/109_PW_CR_fix_c/README @@ -6,5 +6,5 @@ This test for: cell-relax *sg15 pseudopotential *smearing_method gauss *ks_solver cg -*mixing_type pulay-kerker +*mixing_type broyden-kerker *mixing_beta 0.7 diff --git a/tests/integrate/109_PW_CR_moveatoms/INPUT b/tests/integrate/109_PW_CR_moveatoms/INPUT index c60b67e116..dd42ff24a0 100644 --- a/tests/integrate/109_PW_CR_moveatoms/INPUT +++ b/tests/integrate/109_PW_CR_moveatoms/INPUT @@ -19,6 +19,6 @@ cal_force 1 force_thr_ev 1.0e-1 #ks_solver scalapack_gvx -mixing_type pulay +mixing_type broyden mixing_beta 0.7 mixing_gg0 1.5 diff --git a/tests/integrate/109_PW_CR_moveatoms/README b/tests/integrate/109_PW_CR_moveatoms/README index 4cd6861ff1..2b9f8142c9 100644 --- a/tests/integrate/109_PW_CR_moveatoms/README +++ b/tests/integrate/109_PW_CR_moveatoms/README @@ -5,5 +5,5 @@ This test for: cell-relax *sg15 pseudopotential *smearing_method gauss *ks_solver cg -*mixing_type pulay-kerker +*mixing_type broyden-kerker *mixing_beta 0.7 diff --git a/tests/integrate/110_PW_SY/INPUT b/tests/integrate/110_PW_SY/INPUT index e016d49f6f..933789c832 100644 --- a/tests/integrate/110_PW_SY/INPUT +++ b/tests/integrate/110_PW_SY/INPUT @@ -18,7 +18,7 @@ smearing_method gauss smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type pulay +mixing_type broyden mixing_beta 0.7 dft_functional XC_GGA_X_PBE+XC_GGA_C_PBE diff --git a/tests/integrate/110_PW_SY/jd b/tests/integrate/110_PW_SY/jd index 7ba78c0cf8..a6feca03d1 100644 --- a/tests/integrate/110_PW_SY/jd +++ b/tests/integrate/110_PW_SY/jd @@ -1 +1 @@ -Func:PW/mixing_type=pulay,symmetry=1; Sys:Si16 Ref:energy +Func:PW/mixing_type=broyden,symmetry=1; Sys:Si16 Ref:energy diff --git a/tests/integrate/112_PW_dipole/INPUT b/tests/integrate/112_PW_dipole/INPUT index 3045ed8999..d77b2b5de6 100644 --- a/tests/integrate/112_PW_dipole/INPUT +++ b/tests/integrate/112_PW_dipole/INPUT @@ -19,7 +19,7 @@ basis_type pw smearing_method fixed #Parameters (5.Mixing) -mixing_type pulay +mixing_type broyden mixing_beta 0.7 efield_flag 1 diff --git a/tests/integrate/112_PW_dipole/README b/tests/integrate/112_PW_dipole/README index 909cac1f8b..904f934b7d 100644 --- a/tests/integrate/112_PW_dipole/README +++ b/tests/integrate/112_PW_dipole/README @@ -5,5 +5,5 @@ This test for: dipole correction *sg15 pseudopotential *smearing_method fixed *ks_solver cg -*mixing_type pulay +*mixing_type broyden *mixing_beta 0.7 diff --git a/tests/integrate/112_PW_efield/INPUT b/tests/integrate/112_PW_efield/INPUT index 70b063f7c7..f674fe18bb 100644 --- a/tests/integrate/112_PW_efield/INPUT +++ b/tests/integrate/112_PW_efield/INPUT @@ -19,7 +19,7 @@ basis_type pw smearing_method fixed #Parameters (5.Mixing) -mixing_type pulay +mixing_type broyden mixing_beta 0.7 efield_amp 0.01 diff --git a/tests/integrate/112_PW_efield/README b/tests/integrate/112_PW_efield/README index 0cf758067c..5678dd6222 100644 --- a/tests/integrate/112_PW_efield/README +++ b/tests/integrate/112_PW_efield/README @@ -5,5 +5,5 @@ This test for: electric field *sg15 pseudopotential *smearing_method fixed *ks_solver cg -*mixing_type pulay +*mixing_type broyden *mixing_beta 0.7 diff --git a/tests/integrate/113_PW_gatefield/INPUT b/tests/integrate/113_PW_gatefield/INPUT index 672fa1f6a6..8d04668a9e 100644 --- a/tests/integrate/113_PW_gatefield/INPUT +++ b/tests/integrate/113_PW_gatefield/INPUT @@ -20,7 +20,7 @@ smearing_method gauss smearing_sigma 0.001 #Parameters (5.Mixing) -mixing_type pulay +mixing_type broyden mixing_beta 0.7 efield_flag 1 diff --git a/tests/integrate/113_PW_gatefield/README b/tests/integrate/113_PW_gatefield/README index c219403d21..d541335f3d 100644 --- a/tests/integrate/113_PW_gatefield/README +++ b/tests/integrate/113_PW_gatefield/README @@ -6,5 +6,5 @@ This test for: gate field (compensating charge) *smearing_method gauss *smearing_sigma 0.001 *ks_solver cg -*mixing_type pulay +*mixing_type broyden *mixing_beta 0.7 diff --git a/tests/integrate/116_PW_scan_Si2/INPUT b/tests/integrate/116_PW_scan_Si2/INPUT index 70d05f4f13..8135ff1341 100644 --- a/tests/integrate/116_PW_scan_Si2/INPUT +++ b/tests/integrate/116_PW_scan_Si2/INPUT @@ -21,7 +21,7 @@ smearing_method gauss smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type pulay +mixing_type broyden mixing_beta 0.7 cal_force 1 diff --git a/tests/integrate/116_PW_scan_Si2_nspin2/INPUT b/tests/integrate/116_PW_scan_Si2_nspin2/INPUT index d50dedb413..50d31d350f 100644 --- a/tests/integrate/116_PW_scan_Si2_nspin2/INPUT +++ b/tests/integrate/116_PW_scan_Si2_nspin2/INPUT @@ -22,7 +22,7 @@ smearing_method gauss smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type pulay +mixing_type broyden mixing_beta 0.7 cal_force 1 diff --git a/tests/integrate/117_PW_out_pot/INPUT b/tests/integrate/117_PW_out_pot/INPUT index aad2a79f1e..413f883fac 100644 --- a/tests/integrate/117_PW_out_pot/INPUT +++ b/tests/integrate/117_PW_out_pot/INPUT @@ -21,6 +21,6 @@ smearing_method gauss smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type pulay +mixing_type broyden mixing_beta 0.7 diff --git a/tests/integrate/117_PW_out_pot/README b/tests/integrate/117_PW_out_pot/README index 773abcdc3c..a160db7610 100644 --- a/tests/integrate/117_PW_out_pot/README +++ b/tests/integrate/117_PW_out_pot/README @@ -1,5 +1,5 @@ This test for: *fcc Ce *SG15 pseudopotential containing f electron -*mixing_type pulay +*mixing_type broyden *mixing_beta 0.7 diff --git a/tests/integrate/120_PW_KP_MD_MSST/INPUT b/tests/integrate/120_PW_KP_MD_MSST/INPUT index 7d4641f694..8d1269b65f 100644 --- a/tests/integrate/120_PW_KP_MD_MSST/INPUT +++ b/tests/integrate/120_PW_KP_MD_MSST/INPUT @@ -21,7 +21,7 @@ cal_stress 1 cal_force 1 ks_solver cg -mixing_type pulay +mixing_type broyden mixing_beta 0.7 md_type msst diff --git a/tests/integrate/120_PW_KP_MD_MSST_level2/INPUT b/tests/integrate/120_PW_KP_MD_MSST_level2/INPUT index 71a41a7fd3..a6864bdfa8 100644 --- a/tests/integrate/120_PW_KP_MD_MSST_level2/INPUT +++ b/tests/integrate/120_PW_KP_MD_MSST_level2/INPUT @@ -10,7 +10,7 @@ ecutwfc 20 scf_nmax 20 basis_type pw ks_solver cg -mixing_type pulay +mixing_type broyden mixing_beta 0.7 smearing_method gauss smearing_sigma 0.001 diff --git a/tests/integrate/120_PW_KP_MD_NPT/INPUT b/tests/integrate/120_PW_KP_MD_NPT/INPUT index 7adf791964..9b9f0cabc5 100644 --- a/tests/integrate/120_PW_KP_MD_NPT/INPUT +++ b/tests/integrate/120_PW_KP_MD_NPT/INPUT @@ -13,7 +13,7 @@ erf_sigma 2 scf_nmax 20 basis_type pw ks_solver cg -mixing_type pulay +mixing_type broyden mixing_beta 0.7 cal_stress 1 diff --git a/tests/integrate/120_PW_KP_MD_NVT/INPUT b/tests/integrate/120_PW_KP_MD_NVT/INPUT index dc59f4dc6a..0ab2beb4c8 100644 --- a/tests/integrate/120_PW_KP_MD_NVT/INPUT +++ b/tests/integrate/120_PW_KP_MD_NVT/INPUT @@ -20,7 +20,7 @@ cal_force 1 force_thr_ev 1.0e-3 ks_solver cg -mixing_type pulay +mixing_type broyden mixing_beta 0.7 md_tchain 4 diff --git a/tests/integrate/127_PW_15_PK_AF/INPUT b/tests/integrate/127_PW_15_PK_AF/INPUT index 72923e06ed..979a280f7b 100644 --- a/tests/integrate/127_PW_15_PK_AF/INPUT +++ b/tests/integrate/127_PW_15_PK_AF/INPUT @@ -22,7 +22,7 @@ smearing_sigma 0.07 #relax_method cg #relax_bfgs_init 0.5 -mixing_type pulay +mixing_type broyden mixing_beta 0.3 ks_solver cg diff --git a/tests/integrate/128_PW_zero_ntype/INPUT b/tests/integrate/128_PW_zero_ntype/INPUT index b303e401c9..6fe76d0d5e 100644 --- a/tests/integrate/128_PW_zero_ntype/INPUT +++ b/tests/integrate/128_PW_zero_ntype/INPUT @@ -17,5 +17,5 @@ smearing_method gauss smearing_sigma 0.0074 #Parameters (5.Mixing) -mixing_type pulay +mixing_type broyden mixing_beta 0.7 diff --git a/tests/integrate/133_PW_DJ_PK/INPUT b/tests/integrate/133_PW_DJ_PK/INPUT index dd9627dd90..fd6ca418c7 100644 --- a/tests/integrate/133_PW_DJ_PK/INPUT +++ b/tests/integrate/133_PW_DJ_PK/INPUT @@ -15,6 +15,6 @@ relax_nmax 1 #init_wfc random ks_solver cg -mixing_type pulay +mixing_type broyden mixing_beta 0.7 mixing_gg0 1.5 diff --git a/tests/integrate/133_PW_DJ_PK/README b/tests/integrate/133_PW_DJ_PK/README index c6b39b9155..c02bf41552 100644 --- a/tests/integrate/133_PW_DJ_PK/README +++ b/tests/integrate/133_PW_DJ_PK/README @@ -5,5 +5,5 @@ This test for: *dojo pseudopotential *smearing_method gauss *ks_solver cg -*mixing_type pulay-kerker +*mixing_type broyden-kerker *mixing_beta 0.7 diff --git a/tests/integrate/135_PW_15_PK/INPUT b/tests/integrate/135_PW_15_PK/INPUT index a41fe09439..956bf7a4fe 100644 --- a/tests/integrate/135_PW_15_PK/INPUT +++ b/tests/integrate/135_PW_15_PK/INPUT @@ -33,7 +33,7 @@ out_dm 0 pw_diag_thr 0.00001 -mixing_type pulay +mixing_type broyden mixing_beta 0.4 mixing_gg0 1.5 diff --git a/tests/integrate/135_PW_15_PK/README b/tests/integrate/135_PW_15_PK/README index ed6205ce8e..f0bf2abab4 100644 --- a/tests/integrate/135_PW_15_PK/README +++ b/tests/integrate/135_PW_15_PK/README @@ -5,5 +5,5 @@ This test for: *dojo pseudopotential *smearing_method gauss *ks_solver cg -*mixing_type pulay-kerker +*mixing_type broyden-kerker *mixing_beta 0.4 diff --git a/tests/integrate/140_PW_15_SO/INPUT b/tests/integrate/140_PW_15_SO/INPUT index 72f336d380..542d862194 100644 --- a/tests/integrate/140_PW_15_SO/INPUT +++ b/tests/integrate/140_PW_15_SO/INPUT @@ -36,6 +36,6 @@ chg_extrap second-order out_dm 0 pw_diag_thr 0.00001 -mixing_type pulay +mixing_type broyden mixing_beta 0.4 mixing_gg0 1.5 diff --git a/tests/integrate/140_PW_15_SO/README b/tests/integrate/140_PW_15_SO/README index 7b3799a0aa..f91fcf91b3 100644 --- a/tests/integrate/140_PW_15_SO/README +++ b/tests/integrate/140_PW_15_SO/README @@ -5,5 +5,5 @@ This test for: *sg15 pseudopotential *smearing_method gauss *ks_solver cg -*mixing_type pulay-kerker +*mixing_type broyden-kerker *mixing_beta 0.4 diff --git a/tests/integrate/140_PW_15_SO_average/INPUT b/tests/integrate/140_PW_15_SO_average/INPUT index 8e0127f373..f62758a50b 100644 --- a/tests/integrate/140_PW_15_SO_average/INPUT +++ b/tests/integrate/140_PW_15_SO_average/INPUT @@ -36,6 +36,6 @@ chg_extrap second-order out_dm 0 pw_diag_thr 0.00001 -mixing_type pulay +mixing_type broyden mixing_beta 0.4 mixing_gg0 1.5 diff --git a/tests/integrate/140_PW_15_SO_average/README b/tests/integrate/140_PW_15_SO_average/README index 7b3799a0aa..f91fcf91b3 100644 --- a/tests/integrate/140_PW_15_SO_average/README +++ b/tests/integrate/140_PW_15_SO_average/README @@ -5,5 +5,5 @@ This test for: *sg15 pseudopotential *smearing_method gauss *ks_solver cg -*mixing_type pulay-kerker +*mixing_type broyden-kerker *mixing_beta 0.4 diff --git a/tests/integrate/150_PW_15_CR_VDW3/INPUT b/tests/integrate/150_PW_15_CR_VDW3/INPUT index 596cf0a736..75926221a8 100644 --- a/tests/integrate/150_PW_15_CR_VDW3/INPUT +++ b/tests/integrate/150_PW_15_CR_VDW3/INPUT @@ -8,7 +8,7 @@ ks_solver cg smearing_method gaussian relax_nmax 1 smearing_sigma 0.02 -mixing_type pulay +mixing_type broyden mixing_beta 0.4 vdw_method d3_0 fixed_axes c diff --git a/tests/integrate/170_PW_MD_1O/INPUT b/tests/integrate/170_PW_MD_1O/INPUT index d9d2f72695..7cdcde35fe 100644 --- a/tests/integrate/170_PW_MD_1O/INPUT +++ b/tests/integrate/170_PW_MD_1O/INPUT @@ -18,7 +18,7 @@ stress_thr 1e-6 cal_force 1 force_thr_ev 1.0e-3 -mixing_type pulay +mixing_type broyden mixing_beta 0.7 chg_extrap first-order diff --git a/tests/integrate/170_PW_MD_2O/INPUT b/tests/integrate/170_PW_MD_2O/INPUT index 078f72c4ce..f49e82d94d 100644 --- a/tests/integrate/170_PW_MD_2O/INPUT +++ b/tests/integrate/170_PW_MD_2O/INPUT @@ -18,7 +18,7 @@ stress_thr 1e-6 cal_force 1 force_thr_ev 1.0e-3 -mixing_type pulay +mixing_type broyden mixing_beta 0.7 chg_extrap second-order diff --git a/tests/integrate/201_NO_15_f_pseudopots/INPUT b/tests/integrate/201_NO_15_f_pseudopots/INPUT index 8b054e922f..6b52938fe8 100644 --- a/tests/integrate/201_NO_15_f_pseudopots/INPUT +++ b/tests/integrate/201_NO_15_f_pseudopots/INPUT @@ -21,7 +21,7 @@ smearing_method gauss smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type pulay +mixing_type broyden mixing_beta 0.7 out_pot 2 diff --git a/tests/integrate/201_NO_15_pseudopots/INPUT b/tests/integrate/201_NO_15_pseudopots/INPUT index dd60ce3965..46db64be67 100644 --- a/tests/integrate/201_NO_15_pseudopots/INPUT +++ b/tests/integrate/201_NO_15_pseudopots/INPUT @@ -22,5 +22,5 @@ smearing_method gauss smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type pulay +mixing_type broyden mixing_beta 0.3 diff --git a/tests/integrate/201_NO_KP_15_CF_CS_Si/INPUT b/tests/integrate/201_NO_KP_15_CF_CS_Si/INPUT index d63528a211..4f0cca65d3 100644 --- a/tests/integrate/201_NO_KP_15_CF_CS_Si/INPUT +++ b/tests/integrate/201_NO_KP_15_CF_CS_Si/INPUT @@ -23,7 +23,7 @@ smearing_method gauss smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type pulay +mixing_type broyden mixing_beta 0.7 mixing_gg0 1.5 diff --git a/tests/integrate/201_NO_KP_15_CF_CS_Si/README b/tests/integrate/201_NO_KP_15_CF_CS_Si/README index c973dbb5ce..fb46934400 100644 --- a/tests/integrate/201_NO_KP_15_CF_CS_Si/README +++ b/tests/integrate/201_NO_KP_15_CF_CS_Si/README @@ -5,5 +5,5 @@ This test for: *sg15 pseudopotential *smearing_method gauss *ks_solver genelpa -*mixing_type pulay-kerker +*mixing_type broyden-kerker *mixing_beta 0.7 diff --git a/tests/integrate/201_NO_KP_DJ_CF_CS_GaAs/INPUT b/tests/integrate/201_NO_KP_DJ_CF_CS_GaAs/INPUT index 0a5a4a3126..228224e2c1 100644 --- a/tests/integrate/201_NO_KP_DJ_CF_CS_GaAs/INPUT +++ b/tests/integrate/201_NO_KP_DJ_CF_CS_GaAs/INPUT @@ -30,7 +30,7 @@ chg_extrap second-order out_dm 0 pw_diag_thr 0.00001 -mixing_type pulay +mixing_type broyden mixing_beta 0.4 mixing_ndim 5 diff --git a/tests/integrate/201_NO_KP_DJ_CF_CS_GaAs/README b/tests/integrate/201_NO_KP_DJ_CF_CS_GaAs/README index 66f621df34..1c9f12d2f6 100644 --- a/tests/integrate/201_NO_KP_DJ_CF_CS_GaAs/README +++ b/tests/integrate/201_NO_KP_DJ_CF_CS_GaAs/README @@ -4,5 +4,5 @@ This test for: *dojo pseudopotential *smearing_method gauss *ks_solver genelpa -*mixing_type pulay-kerker +*mixing_type broyden-kerker *mixing_beta 0.4 diff --git a/tests/integrate/201_NO_KP_DJ_Si/INPUT b/tests/integrate/201_NO_KP_DJ_Si/INPUT index 0ec130e3ff..88679b14f2 100644 --- a/tests/integrate/201_NO_KP_DJ_Si/INPUT +++ b/tests/integrate/201_NO_KP_DJ_Si/INPUT @@ -15,6 +15,6 @@ basis_type lcao relax_nmax 1 ks_solver scalapack_gvx -mixing_type pulay +mixing_type broyden mixing_beta 0.7 mixing_gg0 1.5 diff --git a/tests/integrate/201_NO_KP_DJ_Si/README b/tests/integrate/201_NO_KP_DJ_Si/README index a1229776bb..2d43688284 100644 --- a/tests/integrate/201_NO_KP_DJ_Si/README +++ b/tests/integrate/201_NO_KP_DJ_Si/README @@ -5,5 +5,5 @@ This test for: *dojo pseudopotential *smearing_method gauss *ks_solver genelpa -*mixing_type pulay-kerker +*mixing_type broyden-kerker *mixing_beta 0.7 diff --git a/tests/integrate/201_NO_OU_pseudopots/INPUT b/tests/integrate/201_NO_OU_pseudopots/INPUT index 47288a7a3d..42f1db6e6c 100644 --- a/tests/integrate/201_NO_OU_pseudopots/INPUT +++ b/tests/integrate/201_NO_OU_pseudopots/INPUT @@ -22,7 +22,7 @@ smearing_method gauss smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type pulay +mixing_type broyden mixing_beta 0.3 cal_force 1 diff --git a/tests/integrate/201_NO_upf201_pseudopots/INPUT b/tests/integrate/201_NO_upf201_pseudopots/INPUT index 5997bbe1d4..dc5939dfb8 100644 --- a/tests/integrate/201_NO_upf201_pseudopots/INPUT +++ b/tests/integrate/201_NO_upf201_pseudopots/INPUT @@ -20,7 +20,7 @@ smearing_method gauss smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type pulay +mixing_type broyden mixing_beta 0.7 pseudo_dir ../../PP_ORB orbital_dir ../../PP_ORB diff --git a/tests/integrate/202_NO_KP_HP_hpseps/INPUT b/tests/integrate/202_NO_KP_HP_hpseps/INPUT index b279c1caaf..8c6d722930 100644 --- a/tests/integrate/202_NO_KP_HP_hpseps/INPUT +++ b/tests/integrate/202_NO_KP_HP_hpseps/INPUT @@ -22,7 +22,7 @@ smearing_method gauss smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type pulay +mixing_type broyden mixing_beta 0.4 ks_solver hpseps diff --git a/tests/integrate/202_NO_KP_HP_hpseps/README b/tests/integrate/202_NO_KP_HP_hpseps/README index b148e0493d..824b1a6727 100644 --- a/tests/integrate/202_NO_KP_HP_hpseps/README +++ b/tests/integrate/202_NO_KP_HP_hpseps/README @@ -5,5 +5,5 @@ This test for: *sg15 pseudopotential *smearing_method gauss *ks_solver hpseps -*mixing_type pulay-kerker +*mixing_type broyden-kerker *mixing_beta 0.7 diff --git a/tests/integrate/203_NO_bspline/INPUT b/tests/integrate/203_NO_bspline/INPUT index 074526ef58..5ab4795fcf 100644 --- a/tests/integrate/203_NO_bspline/INPUT +++ b/tests/integrate/203_NO_bspline/INPUT @@ -22,6 +22,6 @@ cal_force 1 cal_stress 1 #test_stress 1 -mixing_type pulay +mixing_type broyden mixing_beta 0.4 nbspline 10 diff --git a/tests/integrate/204_NO_KP_AFM/INPUT b/tests/integrate/204_NO_KP_AFM/INPUT index 2a648684b2..b888b2af95 100644 --- a/tests/integrate/204_NO_KP_AFM/INPUT +++ b/tests/integrate/204_NO_KP_AFM/INPUT @@ -21,7 +21,7 @@ smearing_method gauss smearing_sigma 0.02 #Parameters (5.Mixing) -mixing_type pulay +mixing_type broyden mixing_beta 0.4 mixing_gg0 1.5 diff --git a/tests/integrate/204_NO_KP_FM/INPUT b/tests/integrate/204_NO_KP_FM/INPUT index 838850029e..5eb89d942c 100644 --- a/tests/integrate/204_NO_KP_FM/INPUT +++ b/tests/integrate/204_NO_KP_FM/INPUT @@ -23,6 +23,6 @@ smearing_method gauss smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type pulay +mixing_type broyden mixing_beta 0.7 diff --git a/tests/integrate/204_NO_NC_magnetic/INPUT b/tests/integrate/204_NO_NC_magnetic/INPUT index 30bcced8ad..d2f6350531 100644 --- a/tests/integrate/204_NO_NC_magnetic/INPUT +++ b/tests/integrate/204_NO_NC_magnetic/INPUT @@ -17,7 +17,7 @@ noncolin 1 smearing_method gaussian smearing_sigma 0.07 -mixing_type pulay +mixing_type broyden mixing_beta 0.5 mixing_ndim 10 diff --git a/tests/integrate/205_NO_FD_smearing/INPUT b/tests/integrate/205_NO_FD_smearing/INPUT index 7cccd61aa3..27959fa8a5 100644 --- a/tests/integrate/205_NO_FD_smearing/INPUT +++ b/tests/integrate/205_NO_FD_smearing/INPUT @@ -22,6 +22,6 @@ smearing_method fd smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type pulay +mixing_type broyden mixing_beta 0.6 mixing_gg0 2 diff --git a/tests/integrate/205_NO_GA_smearing/INPUT b/tests/integrate/205_NO_GA_smearing/INPUT index a82ad28351..19fb4a1424 100644 --- a/tests/integrate/205_NO_GA_smearing/INPUT +++ b/tests/integrate/205_NO_GA_smearing/INPUT @@ -22,6 +22,6 @@ smearing_method gauss smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type pulay +mixing_type broyden mixing_beta 0.3 mixing_gg0 1.5 diff --git a/tests/integrate/206_NO_PK_chargemixing/INPUT b/tests/integrate/206_NO_PK_chargemixing/INPUT index 1c8e57fbf5..679d6a1f77 100644 --- a/tests/integrate/206_NO_PK_chargemixing/INPUT +++ b/tests/integrate/206_NO_PK_chargemixing/INPUT @@ -22,6 +22,6 @@ smearing_method gauss smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type pulay +mixing_type broyden mixing_beta 0.7 mixing_gg0 1.5 diff --git a/tests/integrate/206_NO_PU_chargemixing/INPUT b/tests/integrate/206_NO_PU_chargemixing/INPUT index a1fc7bb20b..1d79c866f2 100644 --- a/tests/integrate/206_NO_PU_chargemixing/INPUT +++ b/tests/integrate/206_NO_PU_chargemixing/INPUT @@ -22,6 +22,6 @@ smearing_method gauss smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type pulay +mixing_type broyden mixing_beta 0.7 diff --git a/tests/integrate/207_NO_KP_OB/INPUT b/tests/integrate/207_NO_KP_OB/INPUT index 435743b219..af4926dee5 100644 --- a/tests/integrate/207_NO_KP_OB/INPUT +++ b/tests/integrate/207_NO_KP_OB/INPUT @@ -29,7 +29,7 @@ smearing_method gauss smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type pulay +mixing_type broyden mixing_beta 0.7 mixing_gg0 1.5 diff --git a/tests/integrate/207_NO_KP_OD/INPUT b/tests/integrate/207_NO_KP_OD/INPUT index 5024958bed..591771d87b 100644 --- a/tests/integrate/207_NO_KP_OD/INPUT +++ b/tests/integrate/207_NO_KP_OD/INPUT @@ -28,7 +28,7 @@ smearing_method gauss smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type pulay +mixing_type broyden mixing_beta 0.7 mixing_gg0 1.5 diff --git a/tests/integrate/207_NO_KP_OD/README b/tests/integrate/207_NO_KP_OD/README index 49687c22f5..d15ae35cef 100644 --- a/tests/integrate/207_NO_KP_OD/README +++ b/tests/integrate/207_NO_KP_OD/README @@ -5,7 +5,7 @@ This test for: DOS *sg15 pseudopotential *smearing_method gauss *ks_solver genelpa -*mixing_type pulay-kerker +*mixing_type broyden-kerker *mixing_beta 0.7 *restart from 4*4*4kpoint consequence *do nscf diff --git a/tests/integrate/207_NO_KP_OH/INPUT b/tests/integrate/207_NO_KP_OH/INPUT index b68d796135..4cb6a73b1e 100644 --- a/tests/integrate/207_NO_KP_OH/INPUT +++ b/tests/integrate/207_NO_KP_OH/INPUT @@ -22,7 +22,7 @@ smearing_method gauss smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type pulay +mixing_type broyden mixing_beta 0.7 out_mat_hs 1 diff --git a/tests/integrate/207_NO_KP_OH2/INPUT b/tests/integrate/207_NO_KP_OH2/INPUT index e7997ff0db..ac07aa5885 100644 --- a/tests/integrate/207_NO_KP_OH2/INPUT +++ b/tests/integrate/207_NO_KP_OH2/INPUT @@ -22,7 +22,7 @@ smearing_method gauss smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type pulay +mixing_type broyden mixing_beta 0.7 out_mat_hs2 1 diff --git a/tests/integrate/207_NO_OK/INPUT b/tests/integrate/207_NO_OK/INPUT index 2e37f31d52..31d95f7695 100644 --- a/tests/integrate/207_NO_OK/INPUT +++ b/tests/integrate/207_NO_OK/INPUT @@ -25,5 +25,5 @@ smearing_method gauss smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type pulay +mixing_type broyden mixing_beta 0.7 diff --git a/tests/integrate/208_NO_KP_CF_RE/INPUT b/tests/integrate/208_NO_KP_CF_RE/INPUT index 2110fd712b..05fdf47166 100644 --- a/tests/integrate/208_NO_KP_CF_RE/INPUT +++ b/tests/integrate/208_NO_KP_CF_RE/INPUT @@ -19,7 +19,7 @@ cal_force 1 force_thr_ev 1.0e-3 ks_solver scalapack_gvx -mixing_type pulay +mixing_type broyden mixing_beta 0.7 relax_new 0 diff --git a/tests/integrate/208_NO_KP_CF_RE/README b/tests/integrate/208_NO_KP_CF_RE/README index 05c65da82d..793d214b2a 100644 --- a/tests/integrate/208_NO_KP_CF_RE/README +++ b/tests/integrate/208_NO_KP_CF_RE/README @@ -5,5 +5,5 @@ This test for: *sg15 pseudopotential *smearing_method gauss *ks_solver genelpa -*mixing_type pulay-kerker +*mixing_type broyden-kerker *mixing_beta 0.7 diff --git a/tests/integrate/208_NO_KP_CS_CR/INPUT b/tests/integrate/208_NO_KP_CS_CR/INPUT index 574b830cb4..16a7d1e2cd 100644 --- a/tests/integrate/208_NO_KP_CS_CR/INPUT +++ b/tests/integrate/208_NO_KP_CS_CR/INPUT @@ -19,7 +19,7 @@ cal_force 1 force_thr_ev 1.0e-3 ks_solver scalapack_gvx -mixing_type pulay +mixing_type broyden mixing_beta 0.7 relax_new 0 diff --git a/tests/integrate/208_NO_KP_CS_CR/README b/tests/integrate/208_NO_KP_CS_CR/README index 1c0a8d2aef..45e2a90ce5 100644 --- a/tests/integrate/208_NO_KP_CS_CR/README +++ b/tests/integrate/208_NO_KP_CS_CR/README @@ -5,5 +5,5 @@ This test for: cell-relax *sg15 pseudopotential *smearing_method gauss *ks_solver genelpa -*mixing_type pulay-kerker +*mixing_type broyden-kerker *mixing_beta 0.7 diff --git a/tests/integrate/208_NO_KP_RE_MB/INPUT b/tests/integrate/208_NO_KP_RE_MB/INPUT index 65a03f691a..9569bc5165 100644 --- a/tests/integrate/208_NO_KP_RE_MB/INPUT +++ b/tests/integrate/208_NO_KP_RE_MB/INPUT @@ -27,7 +27,7 @@ smearing_method gauss smearing_sigma 0.002 #Parameters (6.Mixing) -mixing_type pulay +mixing_type broyden mixing_beta 0.5 relax_new 0 diff --git a/tests/integrate/216_NO_scan_Si2/INPUT b/tests/integrate/216_NO_scan_Si2/INPUT index 44e7f2b05f..9d9b1ee4d9 100644 --- a/tests/integrate/216_NO_scan_Si2/INPUT +++ b/tests/integrate/216_NO_scan_Si2/INPUT @@ -21,7 +21,7 @@ smearing_method gauss smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type pulay +mixing_type broyden mixing_beta 0.7 cal_force 1 diff --git a/tests/integrate/217_NO_out_pot/INPUT b/tests/integrate/217_NO_out_pot/INPUT index 5c5d6b5616..5c83920650 100644 --- a/tests/integrate/217_NO_out_pot/INPUT +++ b/tests/integrate/217_NO_out_pot/INPUT @@ -23,5 +23,5 @@ smearing_method gauss smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type pulay +mixing_type broyden mixing_beta 0.3 diff --git a/tests/integrate/220_NO_KP_MD_MSST/INPUT b/tests/integrate/220_NO_KP_MD_MSST/INPUT index ae4762dee7..4e0207e13c 100644 --- a/tests/integrate/220_NO_KP_MD_MSST/INPUT +++ b/tests/integrate/220_NO_KP_MD_MSST/INPUT @@ -19,7 +19,7 @@ cal_stress 1 cal_force 1 ks_solver scalapack_gvx -mixing_type pulay +mixing_type broyden mixing_beta 0.7 smearing_method gauss smearing_sigma 0.001 diff --git a/tests/integrate/220_NO_KP_MD_MSST_level2/INPUT b/tests/integrate/220_NO_KP_MD_MSST_level2/INPUT index 95613e35a0..d0a2963f45 100644 --- a/tests/integrate/220_NO_KP_MD_MSST_level2/INPUT +++ b/tests/integrate/220_NO_KP_MD_MSST_level2/INPUT @@ -14,7 +14,7 @@ scf_nmax 20 basis_type lcao ks_solver scalapack_gvx -mixing_type pulay +mixing_type broyden mixing_beta 0.7 smearing_method gauss diff --git a/tests/integrate/220_NO_KP_MD_NVT/INPUT b/tests/integrate/220_NO_KP_MD_NVT/INPUT index 01c9b1e130..a25cc88823 100644 --- a/tests/integrate/220_NO_KP_MD_NVT/INPUT +++ b/tests/integrate/220_NO_KP_MD_NVT/INPUT @@ -21,7 +21,7 @@ cal_force 1 force_thr_ev 1.0e-3 ks_solver scalapack_gvx -mixing_type pulay +mixing_type broyden mixing_beta 0.7 md_tchain 4 diff --git a/tests/integrate/220_NO_KP_MD_wfc_out/INPUT b/tests/integrate/220_NO_KP_MD_wfc_out/INPUT index bf96b2cda8..88eff5100b 100644 --- a/tests/integrate/220_NO_KP_MD_wfc_out/INPUT +++ b/tests/integrate/220_NO_KP_MD_wfc_out/INPUT @@ -21,7 +21,7 @@ cal_force 1 force_thr_ev 1.0e-3 ks_solver scalapack_gvx -mixing_type pulay +mixing_type broyden mixing_beta 0.7 out_wfc_lcao 1 diff --git a/tests/integrate/240_NO_KP_15_SO/INPUT b/tests/integrate/240_NO_KP_15_SO/INPUT index d3edeed426..2024919f1b 100644 --- a/tests/integrate/240_NO_KP_15_SO/INPUT +++ b/tests/integrate/240_NO_KP_15_SO/INPUT @@ -40,7 +40,7 @@ out_dm 0 pw_diag_thr 0.00001 -mixing_type pulay +mixing_type broyden mixing_beta 0.4 mixing_gg0 1.5 diff --git a/tests/integrate/240_NO_KP_15_SO/README b/tests/integrate/240_NO_KP_15_SO/README index 56e6de07ab..ed80e27110 100644 --- a/tests/integrate/240_NO_KP_15_SO/README +++ b/tests/integrate/240_NO_KP_15_SO/README @@ -5,5 +5,5 @@ This test for: *sg15 pseudopotential *smearing_method gauss *ks_solver genelpa -*mixing_type pulay-kerker +*mixing_type broyden-kerker *mixing_beta 0.4 diff --git a/tests/integrate/240_NO_KP_15_SO_average/INPUT b/tests/integrate/240_NO_KP_15_SO_average/INPUT index 72f2cee21f..683544e484 100644 --- a/tests/integrate/240_NO_KP_15_SO_average/INPUT +++ b/tests/integrate/240_NO_KP_15_SO_average/INPUT @@ -40,7 +40,7 @@ out_dm 0 pw_diag_thr 0.00001 -mixing_type pulay +mixing_type broyden mixing_beta 0.4 mixing_gg0 1.5 diff --git a/tests/integrate/240_NO_KP_15_SO_average/README b/tests/integrate/240_NO_KP_15_SO_average/README index 1a6b704cc2..42a23a912a 100644 --- a/tests/integrate/240_NO_KP_15_SO_average/README +++ b/tests/integrate/240_NO_KP_15_SO_average/README @@ -5,7 +5,7 @@ This test for: *sg15 pseudopotential *smearing_method gauss *ks_solver genelpa -*mixing_type pulay-kerker +*mixing_type broyden-kerker *mixing_beta 0.4 Compared with 240*SO, I added parameter soc_lambda = 0 to this test case, diff --git a/tests/integrate/250_NO_KP_CR_VDW2/INPUT b/tests/integrate/250_NO_KP_CR_VDW2/INPUT index 872bb6fb5c..e3d377da05 100644 --- a/tests/integrate/250_NO_KP_CR_VDW2/INPUT +++ b/tests/integrate/250_NO_KP_CR_VDW2/INPUT @@ -8,7 +8,7 @@ ks_solver scalapack_gvx smearing_method gaussian relax_nmax 1 smearing_sigma 0.02 -mixing_type pulay +mixing_type broyden mixing_beta 0.4 vdw_method d2 fixed_axes c diff --git a/tests/integrate/250_NO_KP_CR_VDW3/INPUT b/tests/integrate/250_NO_KP_CR_VDW3/INPUT index ed2b9a090e..a78cb664fb 100644 --- a/tests/integrate/250_NO_KP_CR_VDW3/INPUT +++ b/tests/integrate/250_NO_KP_CR_VDW3/INPUT @@ -8,7 +8,7 @@ ks_solver scalapack_gvx smearing_method gaussian relax_nmax 1 smearing_sigma 0.02 -mixing_type pulay +mixing_type broyden mixing_beta 0.4 vdw_method d3_0 fixed_axes c diff --git a/tests/integrate/250_NO_KP_CR_VDW3ABC/INPUT b/tests/integrate/250_NO_KP_CR_VDW3ABC/INPUT index 69eccef57b..7a1ecc4762 100644 --- a/tests/integrate/250_NO_KP_CR_VDW3ABC/INPUT +++ b/tests/integrate/250_NO_KP_CR_VDW3ABC/INPUT @@ -7,7 +7,7 @@ ks_solver scalapack_gvx smearing_method gaussian relax_nmax 1 smearing_sigma 0.02 -mixing_type pulay +mixing_type broyden mixing_beta 0.4 vdw_method d3_0 vdw_abc 1 diff --git a/tests/integrate/250_NO_KP_CR_VDW3BJ/INPUT b/tests/integrate/250_NO_KP_CR_VDW3BJ/INPUT index 33a8908cf2..0fb4640f28 100644 --- a/tests/integrate/250_NO_KP_CR_VDW3BJ/INPUT +++ b/tests/integrate/250_NO_KP_CR_VDW3BJ/INPUT @@ -8,7 +8,7 @@ ks_solver scalapack_gvx smearing_method gaussian relax_nmax 1 smearing_sigma 0.02 -mixing_type pulay +mixing_type broyden mixing_beta 0.4 vdw_method d3_bj fixed_axes c diff --git a/tests/integrate/260_NO_15_PK_PU_AF/INPUT b/tests/integrate/260_NO_15_PK_PU_AF/INPUT index c73ee9e4f9..b49841472d 100644 --- a/tests/integrate/260_NO_15_PK_PU_AF/INPUT +++ b/tests/integrate/260_NO_15_PK_PU_AF/INPUT @@ -22,7 +22,7 @@ smearing_sigma 0.07 #relax_method cg #relax_bfgs_init 0.5 -mixing_type pulay +mixing_type broyden mixing_beta 0.4 #mixing_gg0 1.5 diff --git a/tests/integrate/270_NO_MD_1O/INPUT b/tests/integrate/270_NO_MD_1O/INPUT index 474b4855ae..e461339601 100644 --- a/tests/integrate/270_NO_MD_1O/INPUT +++ b/tests/integrate/270_NO_MD_1O/INPUT @@ -20,7 +20,7 @@ force_thr_ev 1.0e-3 smearing_method gaussian smearing_sigma 0.002 -mixing_type pulay +mixing_type broyden mixing_beta 0.7 md_tfirst 10 diff --git a/tests/integrate/270_NO_MD_2O/INPUT b/tests/integrate/270_NO_MD_2O/INPUT index 8c9821ccda..ef1b49219a 100644 --- a/tests/integrate/270_NO_MD_2O/INPUT +++ b/tests/integrate/270_NO_MD_2O/INPUT @@ -20,7 +20,7 @@ force_thr_ev 1.0e-3 smearing_method gaussian smearing_sigma 0.002 -mixing_type pulay +mixing_type broyden mixing_beta 0.7 md_tfreq 0.1 diff --git a/tests/integrate/281_NO_KP_HSE/INPUT b/tests/integrate/281_NO_KP_HSE/INPUT index 6ef86684dd..909d639542 100644 --- a/tests/integrate/281_NO_KP_HSE/INPUT +++ b/tests/integrate/281_NO_KP_HSE/INPUT @@ -24,7 +24,7 @@ smearing_method gauss smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type pulay +mixing_type broyden #Parameters (7.Hybrid) dft_functional hse diff --git a/tests/integrate/282_NO_KP_HSE_complex/INPUT b/tests/integrate/282_NO_KP_HSE_complex/INPUT index 100832eede..886e3529eb 100644 --- a/tests/integrate/282_NO_KP_HSE_complex/INPUT +++ b/tests/integrate/282_NO_KP_HSE_complex/INPUT @@ -22,7 +22,7 @@ smearing_method gauss smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type pulay +mixing_type broyden #Parameters (7.Hybrid) dft_functional hse diff --git a/tests/integrate/283_NO_KP_HF/INPUT b/tests/integrate/283_NO_KP_HF/INPUT index b9a3432cc8..270c26ab10 100644 --- a/tests/integrate/283_NO_KP_HF/INPUT +++ b/tests/integrate/283_NO_KP_HF/INPUT @@ -22,7 +22,7 @@ smearing_method gauss smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type pulay +mixing_type broyden #Parameters (7.Hybrid) dft_functional hf diff --git a/tests/integrate/283_NO_restart/INPUT b/tests/integrate/283_NO_restart/INPUT index d56d82bbcf..03af018e36 100644 --- a/tests/integrate/283_NO_restart/INPUT +++ b/tests/integrate/283_NO_restart/INPUT @@ -18,7 +18,7 @@ smearing_method gauss smearing_sigma 0.01 #Parameters (5.Mixing) -mixing_type pulay +mixing_type broyden mixing_beta 0.7 pseudo_mesh 1 diff --git a/tests/integrate/284_NO_KP_PBE0/INPUT b/tests/integrate/284_NO_KP_PBE0/INPUT index a4c9daf26c..dfd65c52a2 100644 --- a/tests/integrate/284_NO_KP_PBE0/INPUT +++ b/tests/integrate/284_NO_KP_PBE0/INPUT @@ -22,7 +22,7 @@ smearing_method gauss smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type pulay +mixing_type broyden #Parameters (7.Hybrid) dft_functional pbe0 diff --git a/tests/integrate/284_NO_KP_symmetry/INPUT b/tests/integrate/284_NO_KP_symmetry/INPUT index 46adcb0ef3..921d7a9617 100644 --- a/tests/integrate/284_NO_KP_symmetry/INPUT +++ b/tests/integrate/284_NO_KP_symmetry/INPUT @@ -22,6 +22,6 @@ smearing_method gauss smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type pulay +mixing_type broyden mixing_beta 0.1 ks_solver genelpa \ No newline at end of file diff --git a/tests/integrate/285_NO_KP_RE_HSE/INPUT b/tests/integrate/285_NO_KP_RE_HSE/INPUT index da713b6d69..2039fb72d9 100644 --- a/tests/integrate/285_NO_KP_RE_HSE/INPUT +++ b/tests/integrate/285_NO_KP_RE_HSE/INPUT @@ -23,7 +23,7 @@ smearing_method gauss smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type pulay +mixing_type broyden #Parameters (7.Hybrid) dft_functional hse diff --git a/tests/integrate/286_NO_KP_CR_HSE/INPUT b/tests/integrate/286_NO_KP_CR_HSE/INPUT index 0885c393c9..d593db6568 100644 --- a/tests/integrate/286_NO_KP_CR_HSE/INPUT +++ b/tests/integrate/286_NO_KP_CR_HSE/INPUT @@ -23,7 +23,7 @@ smearing_method gauss smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type pulay +mixing_type broyden #Parameters (7.Hybrid) dft_functional hse diff --git a/tests/integrate/301_NO_GO_15_CF_CS/INPUT b/tests/integrate/301_NO_GO_15_CF_CS/INPUT index 328c26cdbf..6039d0d4a3 100644 --- a/tests/integrate/301_NO_GO_15_CF_CS/INPUT +++ b/tests/integrate/301_NO_GO_15_CF_CS/INPUT @@ -22,7 +22,7 @@ smearing_method gauss smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type pulay +mixing_type broyden mixing_beta 0.4 ks_solver scalapack_gvx diff --git a/tests/integrate/301_NO_GO_15_CF_CS/README b/tests/integrate/301_NO_GO_15_CF_CS/README index b391f78193..ef80b143f3 100644 --- a/tests/integrate/301_NO_GO_15_CF_CS/README +++ b/tests/integrate/301_NO_GO_15_CF_CS/README @@ -5,5 +5,5 @@ This test for: *sg15 pseudopotential *smearing_method gauss *ks_solver genelpa -*mixing_type pulay-kerker +*mixing_type broyden-kerker *mixing_beta 0.7 diff --git a/tests/integrate/301_NO_GO_DJ_Si/INPUT b/tests/integrate/301_NO_GO_DJ_Si/INPUT index 0e746be3f4..e1e56e9fb9 100644 --- a/tests/integrate/301_NO_GO_DJ_Si/INPUT +++ b/tests/integrate/301_NO_GO_DJ_Si/INPUT @@ -15,6 +15,6 @@ basis_type lcao relax_nmax 1 ks_solver scalapack_gvx -mixing_type pulay +mixing_type broyden mixing_beta 0.7 mixing_gg0 1.5 diff --git a/tests/integrate/301_NO_GO_DJ_Si/README b/tests/integrate/301_NO_GO_DJ_Si/README index a1229776bb..2d43688284 100644 --- a/tests/integrate/301_NO_GO_DJ_Si/README +++ b/tests/integrate/301_NO_GO_DJ_Si/README @@ -5,5 +5,5 @@ This test for: *dojo pseudopotential *smearing_method gauss *ks_solver genelpa -*mixing_type pulay-kerker +*mixing_type broyden-kerker *mixing_beta 0.7 diff --git a/tests/integrate/303_NO_GO_HP_15/INPUT b/tests/integrate/303_NO_GO_HP_15/INPUT index 83f2d82bd0..4acd748452 100644 --- a/tests/integrate/303_NO_GO_HP_15/INPUT +++ b/tests/integrate/303_NO_GO_HP_15/INPUT @@ -23,7 +23,7 @@ smearing_method gauss smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type pulay +mixing_type broyden mixing_beta 0.7 mixing_gg0 1.5 diff --git a/tests/integrate/303_NO_GO_HP_15/README b/tests/integrate/303_NO_GO_HP_15/README index 27edd892b0..3dd14f9007 100644 --- a/tests/integrate/303_NO_GO_HP_15/README +++ b/tests/integrate/303_NO_GO_HP_15/README @@ -5,5 +5,5 @@ This test for: *sg15 pseudopotential *smearing_method gauss *ks_solver hpseps -*mixing_type pulay-kerker +*mixing_type broyden-kerker *mixing_beta 0.7 diff --git a/tests/integrate/304_NO_GO_AF/INPUT b/tests/integrate/304_NO_GO_AF/INPUT index 547c1bcdf0..3922d2a111 100644 --- a/tests/integrate/304_NO_GO_AF/INPUT +++ b/tests/integrate/304_NO_GO_AF/INPUT @@ -21,7 +21,7 @@ smearing_sigma 0.02 #relax_method cg #relax_bfgs_init 0.5 -mixing_type pulay +mixing_type broyden mixing_beta 0.4 diff --git a/tests/integrate/304_NO_GO_AF_atommag/INPUT b/tests/integrate/304_NO_GO_AF_atommag/INPUT index 73136aab82..a8e580be14 100644 --- a/tests/integrate/304_NO_GO_AF_atommag/INPUT +++ b/tests/integrate/304_NO_GO_AF_atommag/INPUT @@ -22,7 +22,7 @@ smearing_sigma 0.02 #relax_method cg #relax_bfgs_init 0.5 -mixing_type pulay +mixing_type broyden mixing_beta 0.4 diff --git a/tests/integrate/307_NO_GO_OH/INPUT b/tests/integrate/307_NO_GO_OH/INPUT index 2923245f33..b8f45d0fd4 100644 --- a/tests/integrate/307_NO_GO_OH/INPUT +++ b/tests/integrate/307_NO_GO_OH/INPUT @@ -25,7 +25,7 @@ smearing_sigma 0.002 out_mat_hs 1 #Parameters (5.Mixing) -mixing_type pulay +mixing_type broyden mixing_beta 0.7 mixing_gg0 1.5 diff --git a/tests/integrate/308_NO_GO_CF_RE/INPUT b/tests/integrate/308_NO_GO_CF_RE/INPUT index 009cc3eee3..552f908890 100644 --- a/tests/integrate/308_NO_GO_CF_RE/INPUT +++ b/tests/integrate/308_NO_GO_CF_RE/INPUT @@ -28,7 +28,7 @@ smearing_method gauss smearing_sigma 0.002 #Parameters (6.Mixing) -mixing_type pulay +mixing_type broyden mixing_beta 0.5 gamma_only 1 diff --git a/tests/integrate/308_NO_GO_CF_RE/README b/tests/integrate/308_NO_GO_CF_RE/README index 05c65da82d..793d214b2a 100644 --- a/tests/integrate/308_NO_GO_CF_RE/README +++ b/tests/integrate/308_NO_GO_CF_RE/README @@ -5,5 +5,5 @@ This test for: *sg15 pseudopotential *smearing_method gauss *ks_solver genelpa -*mixing_type pulay-kerker +*mixing_type broyden-kerker *mixing_beta 0.7 diff --git a/tests/integrate/308_NO_GO_CS_CR/INPUT b/tests/integrate/308_NO_GO_CS_CR/INPUT index 53c6cedbb3..b630e4f87d 100644 --- a/tests/integrate/308_NO_GO_CS_CR/INPUT +++ b/tests/integrate/308_NO_GO_CS_CR/INPUT @@ -19,7 +19,7 @@ cal_force 1 force_thr_ev 1.0e-3 ks_solver scalapack_gvx -mixing_type pulay +mixing_type broyden mixing_beta 0.7 gamma_only 1 diff --git a/tests/integrate/308_NO_GO_RE_MB/INPUT b/tests/integrate/308_NO_GO_RE_MB/INPUT index 86852ccf68..71cb9f7036 100644 --- a/tests/integrate/308_NO_GO_RE_MB/INPUT +++ b/tests/integrate/308_NO_GO_RE_MB/INPUT @@ -27,7 +27,7 @@ smearing_method gauss smearing_sigma 0.002 #Parameters (6.Mixing) -mixing_type pulay +mixing_type broyden mixing_beta 0.5 gamma_only 1 diff --git a/tests/integrate/316_NO_scan_Si2/INPUT b/tests/integrate/316_NO_scan_Si2/INPUT index f4f19847eb..6fb49b54b0 100644 --- a/tests/integrate/316_NO_scan_Si2/INPUT +++ b/tests/integrate/316_NO_scan_Si2/INPUT @@ -22,7 +22,7 @@ smearing_method gauss smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type pulay +mixing_type broyden mixing_beta 0.7 cal_force 1 diff --git a/tests/integrate/320_NO_GO_MD_MSST/INPUT b/tests/integrate/320_NO_GO_MD_MSST/INPUT index 0895a08a9a..bf0bde9d3c 100644 --- a/tests/integrate/320_NO_GO_MD_MSST/INPUT +++ b/tests/integrate/320_NO_GO_MD_MSST/INPUT @@ -23,7 +23,7 @@ cal_stress 1 cal_force 1 ks_solver scalapack_gvx -mixing_type pulay +mixing_type broyden mixing_beta 0.3 md_type msst diff --git a/tests/integrate/320_NO_GO_MD_MSST_level2/INPUT b/tests/integrate/320_NO_GO_MD_MSST_level2/INPUT index 3fdaf29b09..e75e4d6324 100644 --- a/tests/integrate/320_NO_GO_MD_MSST_level2/INPUT +++ b/tests/integrate/320_NO_GO_MD_MSST_level2/INPUT @@ -15,7 +15,7 @@ gamma_only 1 basis_type lcao ks_solver scalapack_gvx -mixing_type pulay +mixing_type broyden mixing_beta 0.4 smearing_method gauss diff --git a/tests/integrate/320_NO_GO_MD_NVT/INPUT b/tests/integrate/320_NO_GO_MD_NVT/INPUT index 63bf2b93fa..1634c0d8a3 100644 --- a/tests/integrate/320_NO_GO_MD_NVT/INPUT +++ b/tests/integrate/320_NO_GO_MD_NVT/INPUT @@ -22,7 +22,7 @@ cal_force 1 force_thr_ev 1.0e-3 ks_solver genelpa -mixing_type pulay +mixing_type broyden mixing_beta 0.7 md_tchain 4 diff --git a/tests/integrate/360_NO_15_GO_PU_AF/INPUT b/tests/integrate/360_NO_15_GO_PU_AF/INPUT index 44ccc67d2a..583b5c9f2d 100644 --- a/tests/integrate/360_NO_15_GO_PU_AF/INPUT +++ b/tests/integrate/360_NO_15_GO_PU_AF/INPUT @@ -22,7 +22,7 @@ cal_stress 0 #relax_method cg #relax_bfgs_init 0.5 -mixing_type pulay +mixing_type broyden mixing_beta 0.4 #mixing_gg0 1.5 diff --git a/tests/integrate/381_NO_GO_S1_HSE/INPUT b/tests/integrate/381_NO_GO_S1_HSE/INPUT index 03fd12fddc..08c24a85c4 100644 --- a/tests/integrate/381_NO_GO_S1_HSE/INPUT +++ b/tests/integrate/381_NO_GO_S1_HSE/INPUT @@ -24,7 +24,7 @@ smearing_method gaussian smearing_sigma 0.02 #Parameters (7.Charge Mixing) -mixing_type pulay +mixing_type broyden mixing_beta 0.4 #Parameters (14.exx) diff --git a/tests/integrate/382_NO_GO_S2_HSE/INPUT b/tests/integrate/382_NO_GO_S2_HSE/INPUT index a0ef5a24f4..9c9886ee57 100644 --- a/tests/integrate/382_NO_GO_S2_HSE/INPUT +++ b/tests/integrate/382_NO_GO_S2_HSE/INPUT @@ -24,7 +24,7 @@ smearing_method gaussian smearing_sigma 0.02 #Parameters (7.Charge Mixing) -mixing_type pulay +mixing_type broyden mixing_beta 0.4 #Parameters (14.exx) diff --git a/tests/integrate/383_NO_GO_SO_HSE/INPUT b/tests/integrate/383_NO_GO_SO_HSE/INPUT index 6cfc5cb3d0..1f016e3bda 100644 --- a/tests/integrate/383_NO_GO_SO_HSE/INPUT +++ b/tests/integrate/383_NO_GO_SO_HSE/INPUT @@ -26,7 +26,7 @@ smearing_method gaussian smearing_sigma 0.02 #Parameters (7.Charge Mixing) -mixing_type pulay +mixing_type broyden mixing_beta 0.4 #Parameters (14.exx) diff --git a/tests/integrate/384_NO_GO_S1_HSE_loop0_PU/INPUT b/tests/integrate/384_NO_GO_S1_HSE_loop0_PU/INPUT index 77c29cf9ed..271c8765a7 100644 --- a/tests/integrate/384_NO_GO_S1_HSE_loop0_PU/INPUT +++ b/tests/integrate/384_NO_GO_S1_HSE_loop0_PU/INPUT @@ -24,7 +24,7 @@ smearing_method gaussian smearing_sigma 0.02 #Parameters (7.Charge Mixing) -mixing_type pulay +mixing_type broyden mixing_beta 0.4 #Parameters (14.exx) diff --git a/tests/integrate/385_NO_GO_RE_S1_HSE/INPUT b/tests/integrate/385_NO_GO_RE_S1_HSE/INPUT index 35b83abed6..4b5a1a1c4a 100644 --- a/tests/integrate/385_NO_GO_RE_S1_HSE/INPUT +++ b/tests/integrate/385_NO_GO_RE_S1_HSE/INPUT @@ -25,7 +25,7 @@ smearing_method gaussian smearing_sigma 0.02 #Parameters (7.Charge Mixing) -mixing_type pulay +mixing_type broyden mixing_beta 0.4 #Parameters (14.exx) diff --git a/tests/integrate/386_NO_GO_MD_S1_HSE/INPUT b/tests/integrate/386_NO_GO_MD_S1_HSE/INPUT index b2b7881cfc..6a5a86e176 100644 --- a/tests/integrate/386_NO_GO_MD_S1_HSE/INPUT +++ b/tests/integrate/386_NO_GO_MD_S1_HSE/INPUT @@ -24,7 +24,7 @@ smearing_method gaussian smearing_sigma 0.02 #Parameters (7.Charge Mixing) -mixing_type pulay +mixing_type broyden mixing_beta 0.4 #Parameters (9.Molecular dynamics) diff --git a/tests/integrate/401_NP_KP_sp/INPUT b/tests/integrate/401_NP_KP_sp/INPUT index 5dfd8739bc..9efb37c613 100644 --- a/tests/integrate/401_NP_KP_sp/INPUT +++ b/tests/integrate/401_NP_KP_sp/INPUT @@ -24,6 +24,6 @@ smearing_method gauss smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type pulay +mixing_type broyden mixing_beta 0.7 mixing_gg0 1.5 diff --git a/tests/integrate/401_NP_KP_sp/README b/tests/integrate/401_NP_KP_sp/README index 1276bbdcf0..427ae8f094 100644 --- a/tests/integrate/401_NP_KP_sp/README +++ b/tests/integrate/401_NP_KP_sp/README @@ -5,5 +5,5 @@ This test for: *sg15 pseudopotential *smearing_method gauss *ks_solver lapack -*mixing_type pulay-kerker +*mixing_type broyden-kerker *mixing_beta 0.7 diff --git a/tests/integrate/401_NP_KP_spd/INPUT b/tests/integrate/401_NP_KP_spd/INPUT index 5dfd8739bc..9efb37c613 100644 --- a/tests/integrate/401_NP_KP_spd/INPUT +++ b/tests/integrate/401_NP_KP_spd/INPUT @@ -24,6 +24,6 @@ smearing_method gauss smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type pulay +mixing_type broyden mixing_beta 0.7 mixing_gg0 1.5 diff --git a/tests/integrate/401_NP_KP_spd/README b/tests/integrate/401_NP_KP_spd/README index b42c28e809..0413052101 100644 --- a/tests/integrate/401_NP_KP_spd/README +++ b/tests/integrate/401_NP_KP_spd/README @@ -5,5 +5,5 @@ This test for: *sg15 pseudopotential *smearing_method gauss *ks_solver lapack -*mixing_type pulay-kerker +*mixing_type broyden-kerker *mixing_beta 0.7 diff --git a/tests/integrate/501_NO_neighboring_GaAs512/INPUT b/tests/integrate/501_NO_neighboring_GaAs512/INPUT index 7dd13c5a38..6e205ba58f 100644 --- a/tests/integrate/501_NO_neighboring_GaAs512/INPUT +++ b/tests/integrate/501_NO_neighboring_GaAs512/INPUT @@ -28,7 +28,7 @@ basis_type lcao chg_extrap second-order out_dm 0 -mixing_type pulay +mixing_type broyden mixing_beta 0.4 mixing_ndim 5 diff --git a/tests/integrate/601_NO_TDDFT_CO/INPUT b/tests/integrate/601_NO_TDDFT_CO/INPUT index 4be03b6c24..813d27bbde 100755 --- a/tests/integrate/601_NO_TDDFT_CO/INPUT +++ b/tests/integrate/601_NO_TDDFT_CO/INPUT @@ -17,7 +17,7 @@ basis_type lcao gamma_only 0 md_nstep 2 -mixing_type pulay +mixing_type broyden mixing_beta 0.7 scf_thr 1.0e-6 diff --git a/tests/integrate/601_NO_TDDFT_CO_occ/INPUT b/tests/integrate/601_NO_TDDFT_CO_occ/INPUT index 005c370a36..3c5f187fc4 100755 --- a/tests/integrate/601_NO_TDDFT_CO_occ/INPUT +++ b/tests/integrate/601_NO_TDDFT_CO_occ/INPUT @@ -18,7 +18,7 @@ basis_type lcao gamma_only 0 md_nstep 2 -mixing_type pulay +mixing_type broyden mixing_beta 0.7 scf_thr 1.0e-6 #out_alllog 1 diff --git a/tests/integrate/601_NO_TDDFT_H2/INPUT b/tests/integrate/601_NO_TDDFT_H2/INPUT index 29ec1e8a29..0571253908 100755 --- a/tests/integrate/601_NO_TDDFT_H2/INPUT +++ b/tests/integrate/601_NO_TDDFT_H2/INPUT @@ -17,7 +17,7 @@ basis_type lcao gamma_only 0 md_nstep 2 -mixing_type pulay +mixing_type broyden mixing_beta 0.7 scf_thr 1.0e-6 diff --git a/tests/integrate/601_NO_TDDFT_H2_etrs/INPUT b/tests/integrate/601_NO_TDDFT_H2_etrs/INPUT index ed03e4ec72..42c092f82e 100755 --- a/tests/integrate/601_NO_TDDFT_H2_etrs/INPUT +++ b/tests/integrate/601_NO_TDDFT_H2_etrs/INPUT @@ -17,7 +17,7 @@ basis_type lcao gamma_only 0 md_nstep 2 -mixing_type pulay +mixing_type broyden mixing_beta 0.7 scf_thr 1.0e-6 diff --git a/tests/integrate/601_NO_TDDFT_H2_kpoint/INPUT b/tests/integrate/601_NO_TDDFT_H2_kpoint/INPUT index a33bf2300a..9b0879d4ee 100755 --- a/tests/integrate/601_NO_TDDFT_H2_kpoint/INPUT +++ b/tests/integrate/601_NO_TDDFT_H2_kpoint/INPUT @@ -17,7 +17,7 @@ basis_type lcao gamma_only 0 md_nstep 2 -mixing_type pulay +mixing_type broyden mixing_beta 0.7 scf_thr 1.0e-6 diff --git a/tests/integrate/601_NO_TDDFT_H2_len_gauss/INPUT b/tests/integrate/601_NO_TDDFT_H2_len_gauss/INPUT index 90205524ec..7e9cfac1ec 100755 --- a/tests/integrate/601_NO_TDDFT_H2_len_gauss/INPUT +++ b/tests/integrate/601_NO_TDDFT_H2_len_gauss/INPUT @@ -16,7 +16,7 @@ basis_type lcao gamma_only 0 md_nstep 2 -mixing_type pulay +mixing_type broyden mixing_beta 0.7 scf_thr 1.0e-6 diff --git a/tests/integrate/601_NO_TDDFT_H2_len_gauss_dire/INPUT b/tests/integrate/601_NO_TDDFT_H2_len_gauss_dire/INPUT index 4deb3c98fc..29d554186c 100755 --- a/tests/integrate/601_NO_TDDFT_H2_len_gauss_dire/INPUT +++ b/tests/integrate/601_NO_TDDFT_H2_len_gauss_dire/INPUT @@ -17,7 +17,7 @@ basis_type lcao gamma_only 0 md_nstep 2 -mixing_type pulay +mixing_type broyden mixing_beta 0.7 scf_thr 1.0e-6 diff --git a/tests/integrate/601_NO_TDDFT_H2_len_heavi/INPUT b/tests/integrate/601_NO_TDDFT_H2_len_heavi/INPUT index 3f8cc99aee..c40954ccd4 100755 --- a/tests/integrate/601_NO_TDDFT_H2_len_heavi/INPUT +++ b/tests/integrate/601_NO_TDDFT_H2_len_heavi/INPUT @@ -17,7 +17,7 @@ basis_type lcao gamma_only 0 md_nstep 2 -mixing_type pulay +mixing_type broyden mixing_beta 0.7 scf_thr 1.0e-6 diff --git a/tests/integrate/601_NO_TDDFT_H2_len_hhg/INPUT b/tests/integrate/601_NO_TDDFT_H2_len_hhg/INPUT index bd6dceaf9e..d6e6360c0a 100755 --- a/tests/integrate/601_NO_TDDFT_H2_len_hhg/INPUT +++ b/tests/integrate/601_NO_TDDFT_H2_len_hhg/INPUT @@ -16,7 +16,7 @@ basis_type lcao gamma_only 0 md_nstep 2 -mixing_type pulay +mixing_type broyden mixing_beta 0.7 scf_thr 1.0e-6 diff --git a/tests/integrate/601_NO_TDDFT_H2_len_trape/INPUT b/tests/integrate/601_NO_TDDFT_H2_len_trape/INPUT index f07759286e..a57bb8a27b 100755 --- a/tests/integrate/601_NO_TDDFT_H2_len_trape/INPUT +++ b/tests/integrate/601_NO_TDDFT_H2_len_trape/INPUT @@ -16,7 +16,7 @@ basis_type lcao gamma_only 0 md_nstep 2 -mixing_type pulay +mixing_type broyden mixing_beta 0.7 scf_thr 1.0e-6 diff --git a/tests/integrate/601_NO_TDDFT_H2_len_trigo/INPUT b/tests/integrate/601_NO_TDDFT_H2_len_trigo/INPUT index 859e54bb0d..97acff3ac0 100755 --- a/tests/integrate/601_NO_TDDFT_H2_len_trigo/INPUT +++ b/tests/integrate/601_NO_TDDFT_H2_len_trigo/INPUT @@ -16,7 +16,7 @@ basis_type lcao gamma_only 0 md_nstep 2 -mixing_type pulay +mixing_type broyden mixing_beta 0.7 scf_thr 1.0e-6 diff --git a/tests/integrate/601_NO_TDDFT_H2_oldedm/INPUT b/tests/integrate/601_NO_TDDFT_H2_oldedm/INPUT index c54e6feeba..46017b24e9 100755 --- a/tests/integrate/601_NO_TDDFT_H2_oldedm/INPUT +++ b/tests/integrate/601_NO_TDDFT_H2_oldedm/INPUT @@ -17,7 +17,7 @@ basis_type lcao gamma_only 0 md_nstep 2 -mixing_type pulay +mixing_type broyden mixing_beta 0.7 scf_thr 1.0e-6 diff --git a/tests/integrate/601_NO_TDDFT_H2_restart/INPUT b/tests/integrate/601_NO_TDDFT_H2_restart/INPUT index 95ae764234..1d0af3ecf0 100755 --- a/tests/integrate/601_NO_TDDFT_H2_restart/INPUT +++ b/tests/integrate/601_NO_TDDFT_H2_restart/INPUT @@ -17,7 +17,7 @@ basis_type lcao gamma_only 0 md_nstep 7 -mixing_type pulay +mixing_type broyden mixing_beta 0.7 scf_thr 1.0e-6 diff --git a/tests/integrate/601_NO_TDDFT_H2_taylor/INPUT b/tests/integrate/601_NO_TDDFT_H2_taylor/INPUT index 52793a8880..4a9ad73c0a 100755 --- a/tests/integrate/601_NO_TDDFT_H2_taylor/INPUT +++ b/tests/integrate/601_NO_TDDFT_H2_taylor/INPUT @@ -17,7 +17,7 @@ basis_type lcao gamma_only 0 md_nstep 2 -mixing_type pulay +mixing_type broyden mixing_beta 0.7 scf_thr 1.0e-6 diff --git a/tests/integrate/601_NO_TDDFT_O3/INPUT b/tests/integrate/601_NO_TDDFT_O3/INPUT index d171b0d19f..2e35e0da3b 100755 --- a/tests/integrate/601_NO_TDDFT_O3/INPUT +++ b/tests/integrate/601_NO_TDDFT_O3/INPUT @@ -18,7 +18,7 @@ out_chg 1 gamma_only 0 md_nstep 2 -mixing_type pulay +mixing_type broyden mixing_beta 0.7 scf_thr 1.0e-6 diff --git a/tests/integrate/601_NO_TDDFT_graphene_kpoint/INPUT b/tests/integrate/601_NO_TDDFT_graphene_kpoint/INPUT index 8b9ec83971..2cb0516a56 100755 --- a/tests/integrate/601_NO_TDDFT_graphene_kpoint/INPUT +++ b/tests/integrate/601_NO_TDDFT_graphene_kpoint/INPUT @@ -20,7 +20,7 @@ basis_type lcao gamma_only 0 md_nstep 2 -mixing_type pulay +mixing_type broyden mixing_beta 0.7 scf_thr 1.0e-6 diff --git a/tests/performance/P000_si16_pw/INPUT b/tests/performance/P000_si16_pw/INPUT index 4f9efe946c..0b669f4e03 100644 --- a/tests/performance/P000_si16_pw/INPUT +++ b/tests/performance/P000_si16_pw/INPUT @@ -20,6 +20,6 @@ smearing_method gauss smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type pulay +mixing_type broyden mixing_beta 0.3 ks_solver dav diff --git a/tests/performance/P001_si32_pw/INPUT b/tests/performance/P001_si32_pw/INPUT index 8ff7bad71c..783c0cb3dd 100644 --- a/tests/performance/P001_si32_pw/INPUT +++ b/tests/performance/P001_si32_pw/INPUT @@ -20,5 +20,5 @@ smearing_method gauss smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type pulay +mixing_type broyden mixing_beta 0.3 diff --git a/tests/performance/P002_si64_pw/INPUT b/tests/performance/P002_si64_pw/INPUT index 8ff7bad71c..783c0cb3dd 100644 --- a/tests/performance/P002_si64_pw/INPUT +++ b/tests/performance/P002_si64_pw/INPUT @@ -20,5 +20,5 @@ smearing_method gauss smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type pulay +mixing_type broyden mixing_beta 0.3 diff --git a/tests/performance/P003_si128_pw/INPUT b/tests/performance/P003_si128_pw/INPUT index 4f9efe946c..0b669f4e03 100644 --- a/tests/performance/P003_si128_pw/INPUT +++ b/tests/performance/P003_si128_pw/INPUT @@ -20,6 +20,6 @@ smearing_method gauss smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type pulay +mixing_type broyden mixing_beta 0.3 ks_solver dav diff --git a/tests/performance/P004_cu4_pw/INPUT b/tests/performance/P004_cu4_pw/INPUT index 9ab9782a80..a92c76479c 100644 --- a/tests/performance/P004_cu4_pw/INPUT +++ b/tests/performance/P004_cu4_pw/INPUT @@ -20,5 +20,5 @@ smearing_method gauss smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type pulay +mixing_type broyden mixing_beta 0.3 diff --git a/tests/performance/P005_Bi2Se2Cu2O2_pw/INPUT b/tests/performance/P005_Bi2Se2Cu2O2_pw/INPUT index 074f13afca..b0c77edc4f 100644 --- a/tests/performance/P005_Bi2Se2Cu2O2_pw/INPUT +++ b/tests/performance/P005_Bi2Se2Cu2O2_pw/INPUT @@ -17,5 +17,5 @@ basis_type pw smearing_method fixed #Parameters (5.Mixing) -mixing_type pulay +mixing_type broyden mixing_beta 0.3 diff --git a/tests/performance/P006_Ge4As8_pw/INPUT b/tests/performance/P006_Ge4As8_pw/INPUT index 074f13afca..b0c77edc4f 100644 --- a/tests/performance/P006_Ge4As8_pw/INPUT +++ b/tests/performance/P006_Ge4As8_pw/INPUT @@ -17,5 +17,5 @@ basis_type pw smearing_method fixed #Parameters (5.Mixing) -mixing_type pulay +mixing_type broyden mixing_beta 0.3 diff --git a/tests/performance/P007_H2O_pw/INPUT b/tests/performance/P007_H2O_pw/INPUT index 02d76739d2..80bf96ddef 100644 --- a/tests/performance/P007_H2O_pw/INPUT +++ b/tests/performance/P007_H2O_pw/INPUT @@ -18,7 +18,7 @@ smearing_method gaussian smearing_sigma 0.02 #Parameters (5.Mixing) -mixing_type pulay +mixing_type broyden mixing_beta 0.4 #Parameters (6.Deepks) diff --git a/tests/performance/P008_C2H6O_pw/INPUT b/tests/performance/P008_C2H6O_pw/INPUT index 4b5757726e..3ea75302ce 100644 --- a/tests/performance/P008_C2H6O_pw/INPUT +++ b/tests/performance/P008_C2H6O_pw/INPUT @@ -18,7 +18,7 @@ smearing_method gaussian smearing_sigma 0.02 #Parameters (5.Mixing) -mixing_type pulay +mixing_type broyden mixing_beta 0.4 #Parameters (6.Deepks) diff --git a/tests/performance/P009_32H2O_pw/INPUT b/tests/performance/P009_32H2O_pw/INPUT index cb93be2174..aea806256f 100644 --- a/tests/performance/P009_32H2O_pw/INPUT +++ b/tests/performance/P009_32H2O_pw/INPUT @@ -21,7 +21,7 @@ smearing_method fixed #type of smearing_method: gauss; fd; #smearing_sigma 0.002 #energy range for smearing_method #Parameters (6.Charge Mixing) -mixing_type pulay #plain; kerker; pulay; pulay-kerker; broyden +mixing_type broyden #plain; kerker; pulay; pulay-kerker; broyden mixing_beta 0.7 #mixing parameter: 0 means no new charge bx 5 diff --git a/tests/performance/P010_si2_pw/INPUT b/tests/performance/P010_si2_pw/INPUT index 6113152228..056e5232c0 100644 --- a/tests/performance/P010_si2_pw/INPUT +++ b/tests/performance/P010_si2_pw/INPUT @@ -20,5 +20,5 @@ smearing_method gauss smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type pulay +mixing_type broyden mixing_beta 0.3 diff --git a/tests/performance/P100_si16_lcao/INPUT b/tests/performance/P100_si16_lcao/INPUT index 3381910218..824e290b9a 100644 --- a/tests/performance/P100_si16_lcao/INPUT +++ b/tests/performance/P100_si16_lcao/INPUT @@ -20,5 +20,5 @@ smearing_method gauss smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type pulay +mixing_type broyden mixing_beta 0.3 diff --git a/tests/performance/P101_si32_lcao/INPUT b/tests/performance/P101_si32_lcao/INPUT index 3381910218..824e290b9a 100644 --- a/tests/performance/P101_si32_lcao/INPUT +++ b/tests/performance/P101_si32_lcao/INPUT @@ -20,5 +20,5 @@ smearing_method gauss smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type pulay +mixing_type broyden mixing_beta 0.3 diff --git a/tests/performance/P102_si64_lcao/INPUT b/tests/performance/P102_si64_lcao/INPUT index ee10d2c793..98d12442f7 100644 --- a/tests/performance/P102_si64_lcao/INPUT +++ b/tests/performance/P102_si64_lcao/INPUT @@ -20,6 +20,6 @@ smearing_method gauss smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type pulay +mixing_type broyden mixing_beta 0.3 ks_solver scalapack_gvx diff --git a/tests/performance/P103_si128_lcao/INPUT b/tests/performance/P103_si128_lcao/INPUT index ee10d2c793..98d12442f7 100644 --- a/tests/performance/P103_si128_lcao/INPUT +++ b/tests/performance/P103_si128_lcao/INPUT @@ -20,6 +20,6 @@ smearing_method gauss smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type pulay +mixing_type broyden mixing_beta 0.3 ks_solver scalapack_gvx diff --git a/tests/performance/P104_si256_lcao/INPUT b/tests/performance/P104_si256_lcao/INPUT index ee10d2c793..98d12442f7 100644 --- a/tests/performance/P104_si256_lcao/INPUT +++ b/tests/performance/P104_si256_lcao/INPUT @@ -20,6 +20,6 @@ smearing_method gauss smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type pulay +mixing_type broyden mixing_beta 0.3 ks_solver scalapack_gvx diff --git a/tests/performance/P105_si512_lcao/INPUT b/tests/performance/P105_si512_lcao/INPUT index ee10d2c793..98d12442f7 100644 --- a/tests/performance/P105_si512_lcao/INPUT +++ b/tests/performance/P105_si512_lcao/INPUT @@ -20,6 +20,6 @@ smearing_method gauss smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type pulay +mixing_type broyden mixing_beta 0.3 ks_solver scalapack_gvx diff --git a/tests/performance/P106_Cu4_lcao/INPUT b/tests/performance/P106_Cu4_lcao/INPUT index 3381910218..824e290b9a 100644 --- a/tests/performance/P106_Cu4_lcao/INPUT +++ b/tests/performance/P106_Cu4_lcao/INPUT @@ -20,5 +20,5 @@ smearing_method gauss smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type pulay +mixing_type broyden mixing_beta 0.3 diff --git a/tests/performance/P107_Bi2Se2Cu2O2_lcao/INPUT b/tests/performance/P107_Bi2Se2Cu2O2_lcao/INPUT index ff96af960a..efce86ec99 100644 --- a/tests/performance/P107_Bi2Se2Cu2O2_lcao/INPUT +++ b/tests/performance/P107_Bi2Se2Cu2O2_lcao/INPUT @@ -19,5 +19,5 @@ smearing_method gauss smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type pulay +mixing_type broyden mixing_beta 0.3 diff --git a/tests/performance/P108_Ge4As8_lcao/INPUT b/tests/performance/P108_Ge4As8_lcao/INPUT index ff96af960a..efce86ec99 100644 --- a/tests/performance/P108_Ge4As8_lcao/INPUT +++ b/tests/performance/P108_Ge4As8_lcao/INPUT @@ -19,5 +19,5 @@ smearing_method gauss smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type pulay +mixing_type broyden mixing_beta 0.3 diff --git a/tests/performance/P109_H2O_lcao/INPUT b/tests/performance/P109_H2O_lcao/INPUT index 981b60857c..680100ca2e 100644 --- a/tests/performance/P109_H2O_lcao/INPUT +++ b/tests/performance/P109_H2O_lcao/INPUT @@ -18,7 +18,7 @@ smearing_method gaussian smearing_sigma 0.02 #Parameters (5.Mixing) -mixing_type pulay +mixing_type broyden mixing_beta 0.4 #Parameters (6.Deepks) diff --git a/tests/performance/P110_C2H6O_lcao/INPUT b/tests/performance/P110_C2H6O_lcao/INPUT index e74e0afb2c..c0a96e121b 100644 --- a/tests/performance/P110_C2H6O_lcao/INPUT +++ b/tests/performance/P110_C2H6O_lcao/INPUT @@ -18,7 +18,7 @@ smearing_method gaussian smearing_sigma 0.02 #Parameters (5.Mixing) -mixing_type pulay +mixing_type broyden mixing_beta 0.4 #Parameters (6.Deepks) diff --git a/tests/performance/P111_si32_lcaogo/INPUT b/tests/performance/P111_si32_lcaogo/INPUT index d1771f7390..a8f9f329b6 100644 --- a/tests/performance/P111_si32_lcaogo/INPUT +++ b/tests/performance/P111_si32_lcaogo/INPUT @@ -21,5 +21,5 @@ smearing_method gauss smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type pulay +mixing_type broyden mixing_beta 0.3 From ee4b507b0794464db14db0feff827a2deb674a31 Mon Sep 17 00:00:00 2001 From: Qianruipku Date: Wed, 20 Sep 2023 10:57:24 +0800 Subject: [PATCH 11/33] add unit test --- .../module_basis/module_pw/pw_transform.cpp | 12 +- .../module_basis/module_pw/pw_transform_k.cpp | 12 +- source/module_basis/module_pw/test/Makefile | 6 +- .../module_charge/charge_mixing.cpp | 49 ++- .../module_charge/charge_mixing.h | 12 +- .../test/charge_mixing_test.cpp | 392 +++++++++++++++++- source/module_ri/Mix_Matrix.cpp | 2 +- source/module_ri/test/dm_mixing_test.cpp | 317 ++++++-------- 8 files changed, 565 insertions(+), 237 deletions(-) diff --git a/source/module_basis/module_pw/pw_transform.cpp b/source/module_basis/module_pw/pw_transform.cpp index 86f4b9edca..ca523ace85 100644 --- a/source/module_basis/module_pw/pw_transform.cpp +++ b/source/module_basis/module_pw/pw_transform.cpp @@ -38,22 +38,24 @@ void PW_Basis::real2recip(const std::complex* in, if(add) { + FPTYPE tmpfac = factor / FPTYPE(this->nxyz); #ifdef _OPENMP #pragma omp parallel for schedule(static, 4096/sizeof(FPTYPE)) #endif for(int ig = 0 ; ig < this->npw ; ++ig) { - out[ig] += factor / FPTYPE(this->nxyz) * this->ft.get_auxg_data()[this->ig2isz[ig]]; + out[ig] += tmpfac * this->ft.get_auxg_data()[this->ig2isz[ig]]; } } else { + FPTYPE tmpfac = 1.0 / FPTYPE(this->nxyz); #ifdef _OPENMP #pragma omp parallel for schedule(static, 4096/sizeof(FPTYPE)) #endif for(int ig = 0 ; ig < this->npw ; ++ig) { - out[ig] = this->ft.get_auxg_data()[this->ig2isz[ig]] / FPTYPE(this->nxyz); + out[ig] = tmpfac * this->ft.get_auxg_data()[this->ig2isz[ig]]; } } ModuleBase::timer::tick(this->classname, "real2recip"); @@ -103,22 +105,24 @@ void PW_Basis::real2recip(const FPTYPE* in, std::complex* out, const boo if(add) { + FPTYPE tmpfac = factor / FPTYPE(this->nxyz); #ifdef _OPENMP #pragma omp parallel for schedule(static, 4096/sizeof(FPTYPE)) #endif for(int ig = 0 ; ig < this->npw ; ++ig) { - out[ig] += factor / FPTYPE(this->nxyz) * this->ft.get_auxg_data()[this->ig2isz[ig]]; + out[ig] += tmpfac * this->ft.get_auxg_data()[this->ig2isz[ig]]; } } else { + FPTYPE tmpfac = 1.0 / FPTYPE(this->nxyz); #ifdef _OPENMP #pragma omp parallel for schedule(static, 4096/sizeof(FPTYPE)) #endif for(int ig = 0 ; ig < this->npw ; ++ig) { - out[ig] = this->ft.get_auxg_data()[this->ig2isz[ig]] / FPTYPE(this->nxyz); + out[ig] = tmpfac * this->ft.get_auxg_data()[this->ig2isz[ig]]; } } ModuleBase::timer::tick(this->classname, "real2recip"); diff --git a/source/module_basis/module_pw/pw_transform_k.cpp b/source/module_basis/module_pw/pw_transform_k.cpp index 740165e386..4d22fd8b8d 100644 --- a/source/module_basis/module_pw/pw_transform_k.cpp +++ b/source/module_basis/module_pw/pw_transform_k.cpp @@ -45,21 +45,23 @@ void PW_Basis_K::real2recip(const std::complex* in, const int npwk = this->npwk[ik]; auto* auxg = this->ft.get_auxg_data(); if(add) { + FPTYPE tmpfac = factor / FPTYPE(this->nxyz); #ifdef _OPENMP #pragma omp parallel for schedule(static, 4096/sizeof(FPTYPE)) #endif for (int igl = 0; igl < npwk; ++igl) { - out[igl] += factor / FPTYPE(this->nxyz) * auxg[this->igl2isz_k[igl + startig]]; + out[igl] += tmpfac * auxg[this->igl2isz_k[igl + startig]]; } } else { + FPTYPE tmpfac = 1.0 / FPTYPE(this->nxyz); #ifdef _OPENMP #pragma omp parallel for schedule(static, 4096/sizeof(FPTYPE)) #endif for (int igl = 0; igl < npwk; ++igl) { - out[igl] = auxg[this->igl2isz_k[igl + startig]] / FPTYPE(this->nxyz); + out[igl] = tmpfac * auxg[this->igl2isz_k[igl + startig]]; } } ModuleBase::timer::tick(this->classname, "real2recip"); @@ -111,22 +113,24 @@ void PW_Basis_K::real2recip(const FPTYPE* in, auto* auxg = this->ft.get_auxg_data(); if(add) { + FPTYPE tmpfac = factor / FPTYPE(this->nxyz); #ifdef _OPENMP #pragma omp parallel for schedule(static, 4096/sizeof(FPTYPE)) #endif for (int igl = 0;igl < npwk; ++igl) { - out[igl] += factor / FPTYPE(this->nxyz) * auxg[this->igl2isz_k[igl + startig]]; + out[igl] += tmpfac * auxg[this->igl2isz_k[igl + startig]]; } } else { + FPTYPE tmpfac = 1.0 / FPTYPE(this->nxyz); #ifdef _OPENMP #pragma omp parallel for schedule(static, 4096/sizeof(FPTYPE)) #endif for (int igl = 0; igl < npwk; ++igl) { - out[igl] = auxg[this->igl2isz_k[igl + startig]] / FPTYPE(this->nxyz); + out[igl] = tmpfac * auxg[this->igl2isz_k[igl + startig]]; } } ModuleBase::timer::tick(this->classname, "real2recip"); diff --git a/source/module_basis/module_pw/test/Makefile b/source/module_basis/module_pw/test/Makefile index a7a6640fe4..13c4a1c80d 100644 --- a/source/module_basis/module_pw/test/Makefile +++ b/source/module_basis/module_pw/test/Makefile @@ -110,6 +110,10 @@ matrix3.o\ tool_quit.o\ mymath.o\ timer.o\ +formatter_fmt.o\ +formatter_physfmt.o\ +formatter_table.o\ +formatter_contextfmt.o\ pw_basis.o\ pw_distributer.o\ pw_init.o\ @@ -121,7 +125,7 @@ fft.o\ pw_basis_k.o\ pw_transform_k.o\ memory.o\ -memory_op.o\ +psi_memory_op.o\ depend_mock.o OTHER_OBJS0= diff --git a/source/module_elecstate/module_charge/charge_mixing.cpp b/source/module_elecstate/module_charge/charge_mixing.cpp index a1d7022d72..9311852f34 100644 --- a/source/module_elecstate/module_charge/charge_mixing.cpp +++ b/source/module_elecstate/module_charge/charge_mixing.cpp @@ -30,14 +30,17 @@ void Charge_Mixing::set_mixing(const std::string& mixing_mode_in, if (this->mixing_mode == "broyden") { + delete this->mixing; this->mixing = new Base_Mixing::Broyden_Mixing(this->mixing_ndim, this->mixing_beta); } else if (this->mixing_mode == "plain") { + delete this->mixing; this->mixing = new Base_Mixing::Plain_Mixing(this->mixing_beta); } // else if(this->mixing_mode == "pulay") // { + // delete this->mixing; // this->mixing = new Base_Mixing::Pulay_Mixing(this->mixing_ndim); // } else @@ -47,7 +50,8 @@ void Charge_Mixing::set_mixing(const std::string& mixing_mode_in, if (this->mixing_mode != "broyden") { - ModuleBase::WARNING("Charge_Mixing", "We recommend you to use broyden mixing_type. Other mixing methods are slow."); + ModuleBase::WARNING("Charge_Mixing", + "We recommend you to use broyden mixing_type. Other mixing methods are slow."); } if (GlobalV::SCF_THR_TYPE == 1) @@ -179,7 +183,9 @@ double Charge_Mixing::get_drho(Charge* chr, const double nelec) drho += std::abs(chr->rho[is][ir] - chr->rho_save[is][ir]); } } +#ifdef __MPI Parallel_Reduce::reduce_double_pool(drho); +#endif assert(nelec != 0); assert(GlobalC::ucell.omega > 0); assert(this->rhopw->nxyz > 0); @@ -200,6 +206,7 @@ void Charge_Mixing::mix_rho_recip(const int& iter, Charge* chr) auto screen = std::bind(&Charge_Mixing::Kerker_screen_recip, this, std::placeholders::_1); this->mixing->push_data(this->rho_mdata, rhog_in, rhog_out, screen, true); + assert(iter == this->rho_mdata.ndim_history); auto inner_dot = std::bind(&Charge_Mixing::inner_dot_recip, this, std::placeholders::_1, std::placeholders::_2); this->mixing->cal_coef(this->rho_mdata, inner_dot); @@ -244,6 +251,7 @@ void Charge_Mixing::mix_rho_real(const int& iter, Charge* chr) auto screen = std::bind(&Charge_Mixing::Kerker_screen_real, this, std::placeholders::_1); this->mixing->push_data(this->rho_mdata, rhor_in, rhor_out, screen, true); + assert(iter == this->rho_mdata.ndim_history); auto inner_dot = std::bind(&Charge_Mixing::inner_dot_real, this, std::placeholders::_1, std::placeholders::_2); this->mixing->cal_coef(this->rho_mdata, inner_dot); @@ -340,15 +348,44 @@ void Charge_Mixing::Kerker_screen_recip(std::complex* drhog) void Charge_Mixing::Kerker_screen_real(double* drhor) { + if (this->mixing_gg0 <= 0.0) + return; std::vector> drhog(this->rhopw->npw * GlobalV::NSPIN); + std::vector drhor_filter(this->rhopw->nrxx * GlobalV::NSPIN); for (int is = 0; is < GlobalV::NSPIN; ++is) { + // Note after this process some G which is higher than Gmax will be filtered. + // Thus we cannot use Kerker_screen_recip(drhog.data()) directly after it. this->rhopw->real2recip(drhor + is * this->rhopw->nrxx, drhog.data() + is * this->rhopw->npw); } - Kerker_screen_recip(drhog.data()); + // Kerker_screen_recip(drhog.data()); Note that we can not use it. + // However, we should rewrite it: + const double fac = this->mixing_gg0; + const double gg0 = std::pow(fac * 0.529177 / GlobalC::ucell.tpiba, 2); +#ifdef _OPENMP +#pragma omp parallel for collapse(2) schedule(static, 512) +#endif + for (int is=0; isrhopw->npw; ig++) + { + double gg = this->rhopw->gg[ig]; + double filter_g = std::max(gg / (gg + gg0), 0.1); + drhog[is * this->rhopw->npw + ig] *= (1 - filter_g); + } + } + for (int is = 0; is < GlobalV::NSPIN; ++is) { - this->rhopw->recip2real(drhog.data() + is * this->rhopw->npw, drhor + is * this->rhopw->nrxx); + this->rhopw->recip2real(drhog.data() + is * this->rhopw->npw, drhor_filter.data() + is * this->rhopw->nrxx); + } + +#ifdef _OPENMP +#pragma omp parallel for schedule(static, 512) +#endif + for (int ir = 0; ir < this->rhopw->nrxx*GlobalV::NSPIN; ir++) + { + drhor[ir] -= drhor_filter[ir]; } } @@ -377,7 +414,9 @@ double Charge_Mixing::inner_dot_real(double* rho1, double* rho2) { rnorm += rho1[ir] * rho2[ir]; } +#ifdef __MPI Parallel_Reduce::reduce_double_pool(rnorm); +#endif return rnorm; } @@ -501,9 +540,9 @@ double Charge_Mixing::rhog_dot_product(const std::complex* const* const } break; } - +#ifdef __MPI Parallel_Reduce::reduce_double_pool(sum); - +#endif ModuleBase::timer::tick("Charge_Mixing", "rhog_dot_product"); sum *= GlobalC::ucell.omega * 0.5; diff --git a/source/module_elecstate/module_charge/charge_mixing.h b/source/module_elecstate/module_charge/charge_mixing.h index 994081e1f0..2941e5d39d 100644 --- a/source/module_elecstate/module_charge/charge_mixing.h +++ b/source/module_elecstate/module_charge/charge_mixing.h @@ -55,13 +55,13 @@ class Charge_Mixing //====================================== // General parameters //====================================== - std::string mixing_mode; - double mixing_beta; - int mixing_ndim; - double mixing_gg0; // mohan add 2014-09-27 - bool mixing_tau; + std::string mixing_mode = "broyden"; + double mixing_beta = 0.7; + int mixing_ndim = 8; + double mixing_gg0 = 0.0; // mohan add 2014-09-27 + bool mixing_tau = false; - bool new_e_iteration; + bool new_e_iteration = true; ModulePW::PW_Basis* rhopw = nullptr; bool autoset = false; diff --git a/source/module_elecstate/test/charge_mixing_test.cpp b/source/module_elecstate/test/charge_mixing_test.cpp index c1c67900fa..1daeebc49a 100644 --- a/source/module_elecstate/test/charge_mixing_test.cpp +++ b/source/module_elecstate/test/charge_mixing_test.cpp @@ -1,51 +1,399 @@ #include "gmock/gmock.h" #include "gtest/gtest.h" -#include "module_hamilt_general/module_xc/xc_functional.h" +#include "module_base/module_mixing/broyden_mixing.h" #define private public #include "../module_charge/charge_mixing.h" +#include "module_basis/module_pw/pw_basis.h" +#include "module_hamilt_general/module_xc/xc_functional.h" + +int FUNC_TYPE = 1; // mock function -Magnetism::~Magnetism(){} -Magnetism::Magnetism(){} -int XC_Functional::get_func_type(){return 1;} +Magnetism::~Magnetism() +{ +} +Magnetism::Magnetism() +{ +} +Charge::~Charge() +{ +} +Charge::Charge() +{ +} +int XC_Functional::get_func_type() +{ + return FUNC_TYPE; +} #ifdef __LCAO -InfoNonlocal::InfoNonlocal(){} -InfoNonlocal::~InfoNonlocal(){} +InfoNonlocal::InfoNonlocal() +{ +} +InfoNonlocal::~InfoNonlocal() +{ +} #endif // mock class cell -namespace GlobalC{ - UnitCell ucell; +namespace GlobalC +{ +UnitCell ucell; }; - /************************************************ * unit test of charge_mixing.cpp ***********************************************/ /** * - Tested Functions: - * - SetMixingTest: Charge_Mixing::set_mixing(mixing_mode_in,mixing_beta_in,mixing_ndim_in,mixing_gg0_in,mixing_tau_in) + * - SetMixingTest: + * Charge_Mixing::set_mixing(mixing_mode_in,mixing_beta_in,mixing_ndim_in,mixing_gg0_in,mixing_tau_in) + * Charge_Mixing::set_rhopw(rhopw_in) + * Charge_Mixing::get_mixing_mode() + * Charge_Mixing::get_mixing_beta() + * Charge_Mixing::get_mixing_ndim() + * Charge_Mixing::get_mixing_gg0() * - set the basic parameters of class charge_mixing + * - AutoSetTest: Charge_Mixing::auto_set(bandgap_in, ucell_) + * Charge_Mixing::need_auto_set() + * - auto-set the parameters of class charge_mixing + * - KerkerScreenTest: Charge_Mixing::Kerker_screen_recip(drhog) + * Charge_Mixing::Kerker_screen_real(drhog) + * - screen drho with Kerker method + * - InnerDotTest: Charge_Mixing::inner_dot_recip(rhog1, rhog2) + * Charge_Mixing::rhog_dot_product(rhog1, rhog2) + * Charge_Mixing::inner_dot_real(rho1, rho2) + * - calculate the inner product of two vectors + * - MixRhoTest: Charge_Mixing::mix_rho(iter, chr) + * Charge_Mixing::mix_rho_recip(iter, chr) + * Charge_Mixing::mix_rho_real(iter, chr) + * - mix rho with different methods + * */ class ChargeMixingTest : public ::testing::Test { - + public: + ChargeMixingTest() + { + // Init pw_basis + pw_basis.initgrids(4, ModuleBase::Matrix3(1, 0, 0, 0, 1, 0, 0, 0, 1), 20); + pw_basis.initparameters(false, 20); + pw_basis.setuptransform(); + pw_basis.collect_local_pw(); + } + ModulePW::PW_Basis pw_basis; + Charge charge; }; -TEST_F(ChargeMixingTest,SetMixingTest) +TEST_F(ChargeMixingTest, SetMixingTest) +{ + GlobalV::NSPIN = 1; + Charge_Mixing CMtest; + CMtest.set_rhopw(&pw_basis); + double beta = 1.0; + int dim = 1; + double gg0 = 1; + + FUNC_TYPE = 1; + bool mixingtau = false; + GlobalV::SCF_THR_TYPE = 1; + std::string mode = "broyden"; + CMtest.set_mixing(mode, beta, dim, gg0, mixingtau); + EXPECT_EQ(CMtest.rho_mdata.length, pw_basis.npw); + + GlobalV::SCF_THR_TYPE = 2; + mode = "broyden"; + CMtest.set_mixing(mode, beta, dim, gg0, mixingtau); + EXPECT_EQ(CMtest.rho_mdata.length, pw_basis.nrxx); + EXPECT_EQ(CMtest.get_mixing_mode(), "broyden"); + EXPECT_EQ(CMtest.get_mixing_beta(), 1.0); + EXPECT_EQ(CMtest.get_mixing_ndim(), 1); + EXPECT_EQ(CMtest.get_mixing_gg0(), 1.0); + + FUNC_TYPE = 3; + mixingtau = true; + mode = "plain"; + GlobalV::SCF_THR_TYPE = 1; + CMtest.set_mixing(mode, beta, dim, gg0, mixingtau); + EXPECT_EQ(CMtest.tau_mdata.length, pw_basis.npw); + + GlobalV::SCF_THR_TYPE = 2; + CMtest.set_mixing(mode, beta, dim, gg0, mixingtau); + EXPECT_EQ(CMtest.tau_mdata.length, pw_basis.nrxx); + + mode = "nothing"; + std::string output; + testing::internal::CaptureStdout(); + EXPECT_EXIT(CMtest.set_mixing(mode, beta, dim, gg0, mixingtau);, ::testing::ExitedWithCode(0), ""); + output = testing::internal::GetCapturedStdout(); + EXPECT_THAT(output, testing::HasSubstr("This Mixing mode is not implemended yet,coming soon.")); +} + +TEST_F(ChargeMixingTest, AutoSetTest) { Charge_Mixing CMtest; - std::string mode ="1"; - double beta=1.0; - int dim=1; - double gg0=1; - bool tau= true; - CMtest.set_mixing(mode,beta,dim,gg0,tau); - EXPECT_EQ(CMtest.mixing_mode, "1"); + CMtest.set_rhopw(&pw_basis); + GlobalV::SCF_THR_TYPE = 1; + GlobalV::NSPIN = 1; + + CMtest.set_mixing("broyden", 1.0, 1, 0.2, false); + CMtest.auto_set(0.0, GlobalC::ucell); EXPECT_EQ(CMtest.mixing_beta, 1.0); - EXPECT_EQ(CMtest.mixing_ndim, 1); - EXPECT_EQ(CMtest.mixing_gg0, 1); - EXPECT_EQ(CMtest.mixing_tau, true); + EXPECT_EQ(CMtest.mixing_gg0, 0.2); + + CMtest.need_auto_set(); + CMtest.auto_set(0.0, GlobalC::ucell); + EXPECT_EQ(CMtest.mixing_beta, 0.2); + EXPECT_EQ(CMtest.mixing->mixing_beta, 0.2); + EXPECT_EQ(CMtest.mixing_gg0, 0.0); + + CMtest.need_auto_set(); + CMtest.auto_set(1.0, GlobalC::ucell); + EXPECT_EQ(CMtest.mixing_beta, 0.7); + EXPECT_EQ(CMtest.mixing->mixing_beta, 0.7); + EXPECT_EQ(CMtest.mixing_gg0, 0.0); + + GlobalC::ucell.atoms = new Atom[1]; + GlobalC::ucell.ntype = 1; + GlobalC::ucell.atoms[0].ncpp.psd = "Sc"; + CMtest.need_auto_set(); + CMtest.auto_set(1.0, GlobalC::ucell); + EXPECT_EQ(CMtest.mixing_gg0, 1.5); +} + +TEST_F(ChargeMixingTest, KerkerScreenRecipTest) +{ + Charge_Mixing CMtest; + CMtest.set_rhopw(&pw_basis); + GlobalV::NSPIN = 1; + GlobalC::ucell.tpiba = 1.0; + + CMtest.mixing_gg0 = 0.0; + std::complex* drhog = new std::complex[pw_basis.npw]; + std::complex* drhog_old = new std::complex[pw_basis.npw]; + double* drhor = new double[pw_basis.nrxx]; + double* drhor_ref = new double[pw_basis.nrxx]; + for (int i = 0; i < pw_basis.npw; ++i) + { + drhog_old[i] = drhog[i] = std::complex(1.0, 1.0); + } + CMtest.Kerker_screen_recip(drhog); + for (int i = 0; i < pw_basis.npw; ++i) + { + EXPECT_EQ(drhog[i], drhog_old[i]); + } + + // RECIPROCAL + CMtest.mixing_gg0 = 1.0; + CMtest.Kerker_screen_recip(drhog); + const double gg0 = std::pow(0.529177, 2); + for (int i = 0; i < pw_basis.npw; ++i) + { + std::complex ration = drhog[i] / drhog_old[i]; + double gg = this->pw_basis.gg[i]; + double ration_ref = std::max(gg / (gg + gg0), 0.1); + EXPECT_NEAR(ration.real(), ration_ref, 1e-10); + EXPECT_NEAR(ration.imag(), 0, 1e-10); + } + + // REAL + pw_basis.recip2real(drhog, drhor_ref); + pw_basis.recip2real(drhog_old, drhor); + + CMtest.mixing_gg0 = 0.0; + // nothing happens + CMtest.Kerker_screen_real(drhor); + + CMtest.mixing_gg0 = 1.0; + CMtest.Kerker_screen_real(drhor); + for (int i = 0; i < pw_basis.nrxx; ++i) + { + EXPECT_NEAR(drhor[i], drhor_ref[i], 1e-8); + } + + delete[] drhog; + delete[] drhog_old; + delete[] drhor; + delete[] drhor_ref; } +TEST_F(ChargeMixingTest, InnerDotTest) +{ + // REAL + Charge_Mixing CMtest; + CMtest.set_rhopw(&pw_basis); + GlobalV::NSPIN = 1; + std::vector drhor1(pw_basis.nrxx); + std::vector drhor2(pw_basis.nrxx); + for (int i = 0; i < pw_basis.nrxx; ++i) + { + drhor1[i] = 1.0; + drhor2[i] = double(i); + } + double inner = CMtest.inner_dot_real(drhor1.data(), drhor2.data()); + EXPECT_NEAR(inner, 0.5 * pw_basis.nrxx * (pw_basis.nrxx - 1), 1e-8); + + // RECIPROCAL + GlobalC::ucell.tpiba2 = 1.0; + GlobalC::ucell.omega = 2.0; + + GlobalV::NSPIN = 1; + std::vector> drhog1(pw_basis.npw); + std::vector> drhog2(pw_basis.npw); + for (int i = 0; i < pw_basis.nrxx; ++i) + { + drhor1[i] = 0.0; + } + drhor1[2] = 1.0; + pw_basis.real2recip(drhor1.data(), drhog1.data()); + pw_basis.real2recip(drhor2.data(), drhog2.data()); + + inner = CMtest.inner_dot_recip(drhog1.data(), drhog2.data()); + EXPECT_NEAR(inner, -0.3 * ModuleBase::e2 * ModuleBase::FOUR_PI, 1e-8); + + GlobalV::NSPIN = 2; + drhog1.resize(pw_basis.npw * GlobalV::NSPIN); + drhog2.resize(pw_basis.npw * GlobalV::NSPIN); + for (int i = 0; i < pw_basis.npw * GlobalV::NSPIN; ++i) + { + drhog1[i] = std::complex(1.0, double(i)); + drhog2[i] = std::complex(1.0, 1.0); + } + GlobalV::GAMMA_ONLY_PW = false; + inner = CMtest.inner_dot_recip(drhog1.data(), drhog2.data()); + EXPECT_NEAR(inner, 236763.82650318215, 1e-8); + GlobalV::GAMMA_ONLY_PW = true; + inner = CMtest.inner_dot_recip(drhog1.data(), drhog2.data()); + EXPECT_NEAR(inner, 236763.82650318215 * 2, 1e-8); + + GlobalV::NSPIN = 4; + drhog1.resize(pw_basis.npw * GlobalV::NSPIN); + drhog2.resize(pw_basis.npw * GlobalV::NSPIN); + for (int i = 0; i < pw_basis.npw * GlobalV::NSPIN; ++i) + { + drhog1[i] = std::complex(1.0, double(i)); + drhog2[i] = std::complex(1.0, 1.0); + } + + GlobalV::DOMAG = false; + GlobalV::DOMAG_Z = false; + inner = CMtest.inner_dot_recip(drhog1.data(), drhog2.data()); + EXPECT_NEAR(inner, 28260.091995611871, 1e-8); + GlobalV::GAMMA_ONLY_PW = true; + GlobalV::DOMAG = true; + GlobalV::DOMAG_Z = true; + inner = CMtest.inner_dot_recip(drhog1.data(), drhog2.data()); + EXPECT_NEAR(inner, 110668.61166927818, 1e-8); +} + +TEST_F(ChargeMixingTest, MixRhoTest) +{ + const int nspin = GlobalV::NSPIN = 1; + GlobalV::DOMAG_Z = false; + FUNC_TYPE = 3; + double beta = 0.7; + int dim = 1; + double gg0 = 0.0; + bool mixingtau = true; + std::string mode = "plain"; + const int nrxx = pw_basis.nrxx; + const int npw = pw_basis.npw; + charge._space_rho = new double[nspin * nrxx]; + charge._space_rho_save = new double[nspin * nrxx]; + charge._space_rhog = new std::complex[nspin * npw]; + charge._space_rhog_save = new std::complex[nspin * npw]; + charge._space_kin_r = new double[nspin * nrxx]; + charge._space_kin_r_save = new double[nspin * nrxx]; + charge.rho = new double*[nspin]; + charge.rhog = new std::complex*[nspin]; + charge.rho_save = new double*[nspin]; + charge.rhog_save = new std::complex*[nspin]; + charge.kin_r = new double*[nspin]; + charge.kin_r_save = new double*[nspin]; + for (int is = 0; is < nspin; is++) + { + charge.rho[is] = charge._space_rho + is * nrxx; + charge.rhog[is] = charge._space_rhog + is * npw; + charge.rho_save[is] = charge._space_rho_save + is * nrxx; + charge.rhog_save[is] = charge._space_rhog_save + is * npw; + charge.kin_r[is] = charge._space_kin_r + is * nrxx; + charge.kin_r_save[is] = charge._space_kin_r_save + is * nrxx; + } + std::vector real_ref(nspin * nrxx); + std::vector real_save_ref(nspin * nrxx); + std::vector> recip_ref(nspin * npw); + std::vector> recip_save_ref(nspin * npw); + for(int i = 0 ; i < nspin * npw; ++i) + { + recip_ref[i] = std::complex(double(i), 1.0); + recip_save_ref[i] = std::complex(double(i), 0.0); + } + for(int i = 0 ; i < nspin ; ++i) + { + pw_basis.recip2real(recip_ref.data() + i * npw, real_ref.data() + i * nrxx); + pw_basis.recip2real(recip_save_ref.data() + i * npw, real_save_ref.data() + i * nrxx); + } + //--------------------------------MAIN BODY-------------------------------- + // RECIPROCAL + Charge_Mixing CMtest_recip; + CMtest_recip.set_rhopw(&pw_basis); + GlobalV::SCF_THR_TYPE = 1; + CMtest_recip.set_mixing(mode, beta, dim, gg0, mixingtau); + for(int i = 0 ; i < nspin * npw; ++i) + { + charge._space_rhog[i] = recip_ref[i]; + charge._space_rhog_save[i] = recip_save_ref[i]; + } + for(int i = 0 ; i < nspin * nrxx; ++i) + { + charge._space_rho[i] = real_ref[i]; + charge._space_rho_save[i] = real_save_ref[i]; + } + CMtest_recip.mix_rho(1, &charge); + for(int is = 0 ; is < nspin; ++is) + { + for(int ir = 0 ; ir < nrxx ; ++ir) + { + EXPECT_NEAR(charge.rho_save[is][ir], real_ref[is*nrxx + ir], 1e-8); + } + for(int ig = 0; ig < npw ; ++ig) + { + EXPECT_NEAR(charge.rhog[is][ig].real(), recip_save_ref[is*npw + ig].real(), 1e-8); + EXPECT_NEAR(charge.rhog[is][ig].imag(), recip_save_ref[is*npw + ig].imag() + 0.7, 1e-8); + } + } + + // REAL + Charge_Mixing CMtest_real; + CMtest_real.set_rhopw(&pw_basis); + GlobalV::SCF_THR_TYPE = 2; + CMtest_real.set_mixing(mode, beta, dim, gg0, mixingtau); + for(int i = 0 ; i < nspin * nrxx; ++i) + { + charge._space_rho[i] = real_ref[i]; + charge._space_rho_save[i] = real_save_ref[i]; + } + CMtest_recip.mix_rho(1, &charge); + for(int is = 0 ; is < nspin; ++is) + { + for(int ir = 0 ; ir < nrxx ; ++ir) + { + EXPECT_NEAR(charge.rho_save[is][ir], real_ref[is*nrxx + ir], 1e-8); + EXPECT_NEAR(charge.rho[is][ir], 0.3*real_save_ref[is*nrxx+ir] + 0.7*real_ref[is*nrxx+ir], 1e-8); + } + } + + //------------------------------------------------------------------------- + delete[] charge._space_rho; + delete[] charge._space_rho_save; + delete[] charge._space_rhog; + delete[] charge._space_rhog_save; + delete[] charge._space_kin_r; + delete[] charge._space_kin_r_save; + delete[] charge.rho; + delete[] charge.rhog; + delete[] charge.rho_save; + delete[] charge.rhog_save; + delete[] charge.kin_r; + delete[] charge.kin_r_save; +} #undef private diff --git a/source/module_ri/Mix_Matrix.cpp b/source/module_ri/Mix_Matrix.cpp index eccbc2b864..b93f0d7294 100644 --- a/source/module_ri/Mix_Matrix.cpp +++ b/source/module_ri/Mix_Matrix.cpp @@ -28,7 +28,7 @@ void Mix_Matrix::mix(const Tdata &data_in, const bool flag_restart) else { this->mixing->push_data(this->matrix_data, data_out.c, data_in.c, nullptr, false); - this->mixing->mix_data(this->matrix_data, data_in.c); + this->mixing->mix_data(this->matrix_data, data_out.c); } if(separate_loop) diff --git a/source/module_ri/test/dm_mixing_test.cpp b/source/module_ri/test/dm_mixing_test.cpp index 508f7951c0..2274462324 100644 --- a/source/module_ri/test/dm_mixing_test.cpp +++ b/source/module_ri/test/dm_mixing_test.cpp @@ -1,231 +1,160 @@ -#include"gtest/gtest.h" #include "gmock/gmock.h" -#include "module_ri/Mix_Matrix.h" +#include "gtest/gtest.h" +#include "module_base/module_mixing/broyden_mixing.h" #include "module_ri/Mix_DMk_2D.h" +#include "module_ri/Mix_Matrix.h" -class Mock_Charge_Mixing -{ -public: - MOCK_METHOD0(get_mixing_ndim, int()); -}; - -enum class Mixing_Mode{No, Plain, Pulay}; - -class Charge_Mixing_Helper -{ -public: - Charge_Mixing_Helper(double mixing_beta, int mixing_ndim) : - mixing_beta(mixing_beta), mixing_ndim(mixing_ndim){} - ~Charge_Mixing_Helper() {} - double mixing_beta; - int mixing_ndim; - int get_mixing_ndim() const { return this->mixing_ndim; } -}; - -class DM_Mixing_Test : public testing::Test -{ -protected: - int nbasis = 2; - int maxiter = 6; - // params for pulay mixing - double mixing_beta = 0.4; - int mixing_ndim = 4; - int dstep = 3; - double alpha[3] = {0.25, -0.5, 1 }; - - void init_test(); - - std::map> data_ref_double - = {std::make_pair(Mixing_Mode::No, std::vector{ ModuleBase::matrix(nbasis, nbasis)}), - std::make_pair(Mixing_Mode::Plain, std::vector{ ModuleBase::matrix(nbasis, nbasis)}), - std::make_pair(Mixing_Mode::Pulay, std::vector{ ModuleBase::matrix(nbasis, nbasis)})}; - - std::map> data_ref_complex - = { std::make_pair(Mixing_Mode::No, std::vector{ ModuleBase::ComplexMatrix(nbasis, nbasis)}), - std::make_pair(Mixing_Mode::Plain, std::vector{ ModuleBase::ComplexMatrix(nbasis, nbasis)}), - std::make_pair(Mixing_Mode::Pulay, std::vector{ ModuleBase::ComplexMatrix(nbasis, nbasis)}) }; - - // for distinguishing different iters - ModuleBase::matrix mat1_double = ModuleBase::matrix(nbasis, nbasis); - ModuleBase::ComplexMatrix mat1_complex = ModuleBase::ComplexMatrix(nbasis, nbasis); - - // for class Mix_Matrix - Mix_Matrix mix_data_double; - Mix_Matrix mix_data_complex; +/************************************************ + * unit test of charge_mixing.cpp & Mix_DMk_2D.cpp + ***********************************************/ - // for pulay mixing - std::vector simplemix_double; - std::vector simplemix_complex; -}; +/** + * - Tested Functions: + * - Mix_Matrix::mix: + * mix the matrix data according to the set mixing mode. + * - Mix_DMk_2D::mix: + * mix the density matrix data according to the set mixing mode. + * + */ -void DM_Mixing_Test::init_test() +class DM_Mixing_Test : public ::testing::Test { - // set mixing_beta - this->mix_data_double.mixing_beta = this->mixing_beta; - this->mix_data_complex.mixing_beta = this->mixing_beta; - // allocate memory for each iter - for (auto mode : { Mixing_Mode::No, Mixing_Mode::Plain, Mixing_Mode::Pulay }) + public: + DM_Mixing_Test() { - this->data_ref_double[mode].resize(this->maxiter); - this->data_ref_double[mode][0] = ModuleBase::matrix(nbasis, nbasis); - this->data_ref_complex[mode].resize(this->maxiter); - this->data_ref_complex[mode][0] = ModuleBase::ComplexMatrix(nbasis, nbasis); - for (int i = 0;i < nbasis;++i) + mixing = new Base_Mixing::Broyden_Mixing(ndim, mixing_beta); + mix_data = std::vector(2); + mix_complexdata = std::vector(3); + mix_data[0].create(nr, nc); + mix_data[1].create(nr, nc); + for (int i = 0; i < nr; ++i) { - for(int j=0;jdata_ref_double[mode][0](i, j) = 0.1 * (i * nbasis + j + 1); - this->data_ref_complex[mode][0](i, j) = std::complex(0.1 * (i * nbasis + j + 1), -0.1 * (i * nbasis + j + 1)); - this->mat1_double(i, j) = 0.01; - this->mat1_complex(i, j) = std::complex(0.01, -0.01); + mix_data[0](i, j) = i * nc + j; + mix_data[1](i, j) = i * nc + j + 0.2; } } - } - - // init data_ref - for (int iter = 1;iter < this->maxiter;++iter) - { - ModuleBase::matrix& dm_in_double = this->data_ref_double[Mixing_Mode::No][iter]; - ModuleBase::ComplexMatrix& dm_in_complex = this->data_ref_complex[Mixing_Mode::No][iter]; - - // No: dm_in for each iter - dm_in_double = this->data_ref_double[Mixing_Mode::No][iter - 1] + mat1_double; - dm_in_complex = this->data_ref_complex[Mixing_Mode::No][iter - 1] + mat1_complex; - // Plain: beta*dm_in + (1-beta)*dm_out for each iter - this->data_ref_double[Mixing_Mode::Plain][iter] = dm_in_double * this->mixing_beta - + (1 - this->mixing_beta) * this->data_ref_double[Mixing_Mode::Plain][iter-1]; - this->data_ref_complex[Mixing_Mode::Plain][iter] = dm_in_complex * this->mixing_beta - + (1 - this->mixing_beta) * this->data_ref_complex[Mixing_Mode::Plain][iter-1]; - //Pulay: directly using alpha - this->simplemix_double.push_back(dm_in_double * this->mixing_beta - + (1 - this->mixing_beta) * this->data_ref_double[Mixing_Mode::Pulay][iter - 1]); - this->simplemix_complex.push_back(dm_in_complex * this->mixing_beta - + (1 - this->mixing_beta) * this->data_ref_complex[Mixing_Mode::Pulay][iter - 1]); - this->data_ref_double[Mixing_Mode::Pulay][iter] = this->simplemix_double[iter - 1]; - this->data_ref_complex[Mixing_Mode::Pulay][iter] = this->simplemix_complex[iter - 1]; - int mix_size = std::min(iter - 1, this->mixing_ndim); - int tmp_idstep = (iter + 1) % dstep; - for (int m = iter - 2;m > iter - 2 - mix_size;--m) + mix_complexdata[0].create(nr, nc); + mix_complexdata[1].create(nr, nc); + mix_complexdata[2].create(nr, nc); + for (int i = 0; i < nr; ++i) { - int alpha_index = (tmp_idstep + (dstep - mix_size)+ m ) % dstep; // dstep = mixing_ndim -1 - this->data_ref_double[Mixing_Mode::Pulay][iter] += this->alpha[alpha_index] * (this->simplemix_double[m + 1] - this->simplemix_double[m]); - this->data_ref_complex[Mixing_Mode::Pulay][iter] += this->alpha[alpha_index] * (this->simplemix_complex[m + 1] - this->simplemix_complex[m]); + for (int j = 0; j < nc; ++j) + { + mix_complexdata[0](i, j) = std::complex{double(i), double(j)}; + mix_complexdata[1](i, j) = std::complex{double(i), double(j) + 0.2}; + mix_complexdata[2](i, j) = std::complex{double(i) + 0.8, double(j)}; + } } - } -} - + }; + ~DM_Mixing_Test() + { + delete mixing; + }; + Base_Mixing::Mixing* mixing = nullptr; + const int nr = 2; + const int nc = 2; + const int ndim = 1; + const double mixing_beta = 0.3; + + protected: + std::vector mix_data; + std::vector mix_complexdata; +}; -// for class Mixing_data -TEST_F(DM_Mixing_Test, MixDataTest) +TEST_F(DM_Mixing_Test, Mix_Matrix) { - this->init_test(); - - // init mock - Charge_Mixing_Helper chr_mix(mixing_beta, mixing_ndim); - Mock_Charge_Mixing mock_chr_mix; - - EXPECT_CALL(mock_chr_mix, get_mixing_ndim()).WillRepeatedly(testing::Invoke(&chr_mix, &Charge_Mixing_Helper::get_mixing_ndim)); + // Separete loop + Mix_Matrix mix_matrix; + mix_matrix.init(nullptr); + mix_matrix.mixing_beta = mixing_beta; + for (int istep = 0; istep < 2; ++istep) + { + mix_matrix.mix(mix_data[istep], (istep == 0)); + } - //1. double - for (auto mode : { Mixing_Mode::No, Mixing_Mode::Plain, Mixing_Mode::Pulay }) + ModuleBase::matrix data_out = mix_matrix.get_data_out(); + for (int i = 0; i < nr; ++i) { - for (int iter = 1;iter < this->maxiter;++iter) + for (int j = 0; j < nc; ++j) { - bool flag_restart = (iter == 1); - this->mix_data_double.mix(data_ref_double[Mixing_Mode::No][iter - 1], flag_restart); - ModuleBase::matrix data_out_double = mix_data_double.get_data_out(); - for (int i = 0;i < nbasis;++i) - for (int j = 0;j < nbasis;++j) - EXPECT_NEAR(data_out_double(i, j), data_ref_double[mode][iter - 1](i, j), 1e-8); + EXPECT_DOUBLE_EQ(data_out(i, j), (1 - mixing_beta) * mix_data[0](i, j) + mixing_beta * mix_data[1](i, j)); } } - // 2. complex - for (auto mode : { Mixing_Mode::No, Mixing_Mode::Plain, Mixing_Mode::Pulay }) + + // Broyden mix + Mix_Matrix mix_complexmatrix; + mix_complexmatrix.init(mixing); + mixing->coef = {1.1, -0.1}; + for (int istep = 0; istep < 3; ++istep) + { + mix_complexmatrix.mix(mix_complexdata[istep], (istep == 0)); + } + ModuleBase::ComplexMatrix com_data_out = mix_complexmatrix.get_data_out(); + for (int i = 0; i < nr; ++i) { - for (int iter = 1;iter < this->maxiter;++iter) + for (int j = 0; j < nc; ++j) { - bool flag_restart = (iter == 1); - this->mix_data_complex.mix(data_ref_complex[Mixing_Mode::No][iter - 1], flag_restart); - ModuleBase::ComplexMatrix data_out_complex = mix_data_complex.get_data_out(); - for (int i = 0;i < nbasis;++i) - for (int j = 0;j < nbasis;++j) - { - EXPECT_NEAR(data_out_complex(i, j).real(), data_ref_complex[mode][iter - 1](i, j).real(), 1e-8); - EXPECT_NEAR(data_out_complex(i, j).imag(), data_ref_complex[mode][iter - 1](i, j).imag(), 1e-8); - } - + std::complex first_step_result + = (1 - mixing_beta) * mix_complexdata[0](i, j) + mixing_beta * mix_complexdata[1](i, j); + std::complex second_step_result + = (1 - mixing_beta) * first_step_result + mixing_beta * mix_complexdata[2](i, j); + std::complex ref = second_step_result * mixing->coef[1] + first_step_result * mixing->coef[0]; + EXPECT_DOUBLE_EQ(com_data_out(i, j).real(), ref.real()); + EXPECT_DOUBLE_EQ(com_data_out(i, j).imag(), ref.imag()); } } - } -TEST_F(DM_Mixing_Test, MixDMk2D) +TEST_F(DM_Mixing_Test, Mix_DMk_2D) { - this->init_test(); - - // init mock - Charge_Mixing_Helper chr_mix(mixing_beta, mixing_ndim); - Mock_Charge_Mixing mock_chr_mix; - - EXPECT_CALL(mock_chr_mix, get_mixing_ndim()).WillRepeatedly(testing::Invoke(&chr_mix, &Charge_Mixing_Helper::get_mixing_ndim)); - - //1. double - Mix_DMk_2D mix_dm_gamma_2d; - int nks = 1; - mix_dm_gamma_2d.set_nks(nks, true); - - for (auto mode : { Mixing_Mode::No, Mixing_Mode::Plain, Mixing_Mode::Pulay }) + //Gamma only + Mix_DMk_2D mix_dmk_gamma; + mix_dmk_gamma.set_nks(1, true); + mix_dmk_gamma.set_mixing(nullptr); + mix_dmk_gamma.set_mixing_beta(mixing_beta); + std::vector> dm_gamma(2); + dm_gamma[0] = std::vector(1); + dm_gamma[0][0] = mix_data[0]; + dm_gamma[1] = std::vector(1); + dm_gamma[1][0] = mix_data[1]; + for (int istep = 0; istep < 2; ++istep) + { + mix_dmk_gamma.mix(dm_gamma[istep], (istep == 0)); + } + std::vector dm_gamma_out = mix_dmk_gamma.get_DMk_gamma_out(); + for (int i = 0; i < nr; ++i) { - mix_dm_gamma_2d.set_mixing_beta(this->mixing_beta); - for (int iter = 1;iter < this->maxiter;++iter) + for (int j = 0; j < nc; ++j) { - - std::vector dm_gamma_in(nks); - for (int ik = 0;ik < nks;++ik) dm_gamma_in[ik] = this->data_ref_double[Mixing_Mode::No][iter-1]; - - bool flag_restart = (iter == 1); - mix_dm_gamma_2d.mix(dm_gamma_in, flag_restart); - - std::vector dm_gamma_out = mix_dm_gamma_2d.get_DMk_gamma_out(); - for (int ik = 0;ik < nks;++ik) - for (int i = 0;i < nbasis;++i) - for (int j = 0;j < nbasis;++j) - EXPECT_NEAR((*dm_gamma_out[ik])(i, j), data_ref_double[mode][iter - 1](i, j), 1e-8); + EXPECT_DOUBLE_EQ(dm_gamma_out[0][0](i, j), (1 - mixing_beta) * mix_data[0](i, j) + mixing_beta * mix_data[1](i, j)); } } - //2. complex - Mix_DMk_2D mix_dm_k_2d; - nks = 2; - mix_dm_k_2d.set_nks(nks, false); - - for (auto mode : { Mixing_Mode::No, Mixing_Mode::Plain, Mixing_Mode::Pulay }) + // not Gamma only + Mix_DMk_2D mix_dmk; + mix_dmk.set_nks(1, false); + mix_dmk.set_mixing(nullptr); + mix_dmk.set_mixing_beta(mixing_beta); + std::vector> dm(2); + dm[0] = std::vector(1); + dm[0][0] = mix_complexdata[0]; + dm[1] = std::vector(1); + dm[1][0] = mix_complexdata[1]; + for (int istep = 0; istep < 2; ++istep) { - mix_dm_k_2d.set_mixing_beta(this->mixing_beta); - for (int iter = 1;iter < this->maxiter;++iter) + mix_dmk.mix(dm[istep], (istep == 0)); + } + std::vector dm_out = mix_dmk.get_DMk_k_out(); + for (int i = 0; i < nr; ++i) + { + for (int j = 0; j < nc; ++j) { - - std::vector dm_k_in(nks); - for (int ik = 0;ik < nks;++ik) dm_k_in[ik] = this->data_ref_complex[Mixing_Mode::No][iter - 1]; - - bool flag_restart = (iter == 1); - mix_dm_k_2d.mix(dm_k_in, flag_restart); - - std::vector dm_k_out = mix_dm_k_2d.get_DMk_k_out(); - for (int ik = 0;ik < nks;++ik) - for (int i = 0;i < nbasis;++i) - for (int j = 0;j < nbasis;++j) - { - EXPECT_NEAR((*dm_k_out[ik])(i, j).real(), data_ref_complex[mode][iter - 1](i, j).real(), 1e-8); - EXPECT_NEAR((*dm_k_out[ik])(i, j).imag(), data_ref_complex[mode][iter - 1](i, j).imag(), 1e-8); - } + std::complex first_step_result + = (1 - mixing_beta) * mix_complexdata[0](i, j) + mixing_beta * mix_complexdata[1](i, j); + EXPECT_DOUBLE_EQ(dm_out[0][0](i, j).real(), first_step_result.real()); + EXPECT_DOUBLE_EQ(dm_out[0][0](i, j).imag(), first_step_result.imag()); } } - -} - -int main(int argc, char** argv) -{ - testing::InitGoogleTest(&argc, argv); - return RUN_ALL_TESTS(); } \ No newline at end of file From 84da34ac119d734240f63ab2639e252829183740 Mon Sep 17 00:00:00 2001 From: Qianruipku Date: Wed, 20 Sep 2023 11:41:11 +0800 Subject: [PATCH 12/33] add DCOPY --- source/module_base/global_function.h | 11 ++++++++++- 1 file changed, 10 insertions(+), 1 deletion(-) diff --git a/source/module_base/global_function.h b/source/module_base/global_function.h index 051bfce457..c815c61e1d 100644 --- a/source/module_base/global_function.h +++ b/source/module_base/global_function.h @@ -164,7 +164,16 @@ void SCAN_END(std::ifstream &ifs, const std::string &TargetName, const bool ifwa // ifwarn: whether to call GlobalV::ofs_warning when the TargetName is not found, used to avoid invalid warning. template -static inline void DCOPY( const T * a, T *b, const int &dim) +static inline void DCOPY( const T *a, T *b, const int &dim) +{ +#ifdef _OPENMP +#pragma omp parallel for schedule(static, 128) +#endif + for (int i=0; i +static inline void DCOPY( const T &a, T &b, const int &dim) { #ifdef _OPENMP #pragma omp parallel for schedule(static, 128) From 21c2d9a21f334962c542abd0e48a575a00f7f8e8 Mon Sep 17 00:00:00 2001 From: sunliang98 <1700011430@pku.edu.cn> Date: Wed, 20 Sep 2023 11:44:15 +0800 Subject: [PATCH 13/33] Update pulay mixing --- .../module_base/module_mixing/pulay_mixing.h | 91 ++++++++++++------- .../module_charge/charge_mixing.cpp | 2 +- 2 files changed, 58 insertions(+), 35 deletions(-) diff --git a/source/module_base/module_mixing/pulay_mixing.h b/source/module_base/module_mixing/pulay_mixing.h index cb7c0dd217..ab34025dd9 100644 --- a/source/module_base/module_mixing/pulay_mixing.h +++ b/source/module_base/module_mixing/pulay_mixing.h @@ -23,9 +23,11 @@ namespace Base_Mixing class Pulay_Mixing : public Mixing { public: - Pulay_Mixing(const int& mixing_ndim) + Pulay_Mixing(const int& mixing_ndim, const double& mixing_beta) { this->mixing_ndim = mixing_ndim; + this->data_ndim = mixing_ndim; + this->mixing_beta = mixing_beta; this->coef = std::vector(mixing_ndim); this->beta = ModuleBase::matrix(mixing_ndim, mixing_ndim, true); } @@ -109,27 +111,15 @@ class Pulay_Mixing : public Mixing // allocate if (F != nullptr) free(F); - F = malloc(sizeof(FPTYPE) * length); + F = malloc(sizeof(FPTYPE) * length * mixing_ndim); FP_F = static_cast(F); -#ifdef _OPENMP -#pragma omp parallel for schedule(static, 128) -#endif - for (int i = 0; i < length; ++i) - { - FP_F[i] = F_tmp[i]; - } + ModuleBase::GlobalFunc::DCOPY(F_tmp.data(), FP_F, length); } else { - const int previous = mdata.index_move(-1); -#ifdef _OPENMP -#pragma omp parallel for schedule(static, 128) -#endif - for (int i = 0; i < length; ++i) - { - FP_F[i] = F_tmp[i]; - } + start_F = (this->start_F + 1) % this->mixing_ndim; + ModuleBase::GlobalFunc::DCOPY(F_tmp.data(), FP_F + start_F * length, length); } }; @@ -143,67 +133,96 @@ class Pulay_Mixing : public Mixing "Mixing", "One Mixing object can only bind one Mixing_Data object to calculate coefficients"); const int length = mdata.length; - const int start = mdata.start; FPTYPE* FP_F = static_cast(F); - if (mdata.ndim_previous > 0) + // std::cout << 1 << std::endl; + std::cout << "ndim_use " << mdata.ndim_use << std::endl; + std::cout << "ndim_tot " << mdata.ndim_tot << std::endl; + + if (mdata.ndim_use > 1) { - const int ndim_previous = mdata.ndim_previous; - ModuleBase::matrix beta_tmp(ndim_previous, ndim_previous); + std::cout << "beta" << std::endl; + const int ndim_use = mdata.ndim_use; + ModuleBase::matrix beta_tmp(ndim_use, ndim_use); //beta(i, j) = - for (int i = 0; i < ndim_previous; ++i) + for (int i = 0; i < ndim_use; ++i) { FPTYPE* Fi = FP_F + i * length; - for (int j = i; j < ndim_previous; ++j) + for (int j = i; j < ndim_use; ++j) { - if (i < ndim_previous - 1 && j < ndim_previous - 1) + if (i < ndim_use - 1 && j < ndim_use - 1) { beta_tmp(i, j) = beta(i, j); } FPTYPE* Fj = FP_F + j * length; beta(i, j) = beta_tmp(i, j) = inner_dot(Fi, Fj); + std::cout << beta(i,j) << "\t"; if (j != i) { beta(j, i) = beta_tmp(j, i) = beta_tmp(i, j); } } + std::cout << "\n"; } - double* work = new double[ndim_previous]; - int* iwork = new int[ndim_previous]; + std::cout << "\n"; + + // std::cout << 2 << std::endl; + + double* work = new double[ndim_use]; + int* iwork = new int[ndim_use]; char uu = 'U'; int info; - dsytrf_(&uu, &ndim_previous, beta_tmp.c, &ndim_previous, iwork, work, &ndim_previous, &info); + dsytrf_(&uu, &ndim_use, beta_tmp.c, &ndim_use, iwork, work, &ndim_use, &info); if (info != 0) ModuleBase::WARNING_QUIT("Charge_Mixing", "Error when factorizing beta."); - dsytri_(&uu, &ndim_previous, beta_tmp.c, &ndim_previous, iwork, work, &info); + dsytri_(&uu, &ndim_use, beta_tmp.c, &ndim_use, iwork, work, &info); if (info != 0) ModuleBase::WARNING_QUIT("Charge_Mixing", "Error when DSYTRI beta."); - for (int i = 0; i < ndim_previous; ++i) + for (int i = 0; i < ndim_use; ++i) { - for (int j = i + 1; j < ndim_previous; ++j) + for (int j = i + 1; j < ndim_use; ++j) { beta_tmp(i, j) = beta_tmp(j, i); } } + + std::cout << "beta^-1" << std::endl; + for (int i = 0; i < ndim_use; ++i) + { + for (int j = i; j < ndim_use; ++j) + { + std::cout << beta_tmp(i,j) << "\t"; + } + std::cout << "\n"; + } + std::cout << "\n"; + // coef{i} = \sum_j beta{ij} / \sum_k \sum_j beta{kj} double sum_beta = 0.; - for (int i = 0; i < ndim_previous; ++i) + for (int i = 0; i < ndim_use; ++i) { - for (int j = 0; j < ndim_previous; ++j) + for (int j = 0; j < ndim_use; ++j) { sum_beta += beta_tmp(j, i); } } - for (int i = 0; i < ndim_previous; ++i) + std::cout << "sum_beta " << sum_beta << std::endl; + + std::cout << "alpha" << std::endl; + for (int i = 0; i < ndim_use; ++i) { coef[i] = 0.; - for (int j = 0; j < ndim_previous; ++j) + for (int j = 0; j < ndim_use; ++j) { coef[i] += beta_tmp(i,j); } coef[i] /= sum_beta; + std::cout << coef[i] << "\t"; } + std::cout << "\n"; delete[] work; delete[] iwork; + // std::cout << 3 << std::endl; + } else { @@ -219,6 +238,10 @@ class Pulay_Mixing : public Mixing Mixing_Data* address = nullptr; // beta_ij = ModuleBase::matrix beta; + // mixing_ndim = data_ndim - 1 + int mixing_ndim = -1; + // start index for F + int start_F = 0; }; } #endif \ No newline at end of file diff --git a/source/module_elecstate/module_charge/charge_mixing.cpp b/source/module_elecstate/module_charge/charge_mixing.cpp index 36378c6bbd..37a40ab788 100644 --- a/source/module_elecstate/module_charge/charge_mixing.cpp +++ b/source/module_elecstate/module_charge/charge_mixing.cpp @@ -39,7 +39,7 @@ void Charge_Mixing::set_mixing(const std::string& mixing_mode_in, } else if(this->mixing_mode == "pulay") { - this->mixing = new Base_Mixing::Pulay_Mixing(this->mixing_ndim); + this->mixing = new Base_Mixing::Pulay_Mixing(this->mixing_ndim, this->mixing_beta); } else { From be0520a39280f369dc0f615bae0c65988f0e1028 Mon Sep 17 00:00:00 2001 From: sunliang98 <1700011430@pku.edu.cn> Date: Wed, 20 Sep 2023 16:30:21 +0800 Subject: [PATCH 14/33] Add unit tests for plain, pulay, and broyden mixing. --- source/module_base/CMakeLists.txt | 1 + .../module_base/module_mixing/pulay_mixing.h | 27 ------ .../module_mixing/test/CMakeLists.txt | 16 +++ .../test/broyden_mixing_test.cpp | 97 +++++++++++++++++++ .../module_mixing/test/plain_mixing_test.cpp | 96 ++++++++++++++++++ .../module_mixing/test/pulay_mixing_test.cpp | 97 +++++++++++++++++++ 6 files changed, 307 insertions(+), 27 deletions(-) create mode 100644 source/module_base/module_mixing/test/CMakeLists.txt create mode 100644 source/module_base/module_mixing/test/broyden_mixing_test.cpp create mode 100644 source/module_base/module_mixing/test/plain_mixing_test.cpp create mode 100644 source/module_base/module_mixing/test/pulay_mixing_test.cpp diff --git a/source/module_base/CMakeLists.txt b/source/module_base/CMakeLists.txt index 795ff0e771..f3bd53aee2 100644 --- a/source/module_base/CMakeLists.txt +++ b/source/module_base/CMakeLists.txt @@ -75,6 +75,7 @@ if(BUILD_TESTING) add_subdirectory(test) add_subdirectory(test_parallel) add_subdirectory(kernels/test) + add_subdirectory(module_mixing/test) if (USE_ABACUS_LIBM) add_subdirectory(libm/test) endif() diff --git a/source/module_base/module_mixing/pulay_mixing.h b/source/module_base/module_mixing/pulay_mixing.h index ab34025dd9..25752e3f3c 100644 --- a/source/module_base/module_mixing/pulay_mixing.h +++ b/source/module_base/module_mixing/pulay_mixing.h @@ -134,13 +134,9 @@ class Pulay_Mixing : public Mixing "One Mixing object can only bind one Mixing_Data object to calculate coefficients"); const int length = mdata.length; FPTYPE* FP_F = static_cast(F); - // std::cout << 1 << std::endl; - std::cout << "ndim_use " << mdata.ndim_use << std::endl; - std::cout << "ndim_tot " << mdata.ndim_tot << std::endl; if (mdata.ndim_use > 1) { - std::cout << "beta" << std::endl; const int ndim_use = mdata.ndim_use; ModuleBase::matrix beta_tmp(ndim_use, ndim_use); //beta(i, j) = @@ -155,17 +151,12 @@ class Pulay_Mixing : public Mixing } FPTYPE* Fj = FP_F + j * length; beta(i, j) = beta_tmp(i, j) = inner_dot(Fi, Fj); - std::cout << beta(i,j) << "\t"; if (j != i) { beta(j, i) = beta_tmp(j, i) = beta_tmp(i, j); } } - std::cout << "\n"; } - std::cout << "\n"; - - // std::cout << 2 << std::endl; double* work = new double[ndim_use]; int* iwork = new int[ndim_use]; @@ -185,17 +176,6 @@ class Pulay_Mixing : public Mixing } } - std::cout << "beta^-1" << std::endl; - for (int i = 0; i < ndim_use; ++i) - { - for (int j = i; j < ndim_use; ++j) - { - std::cout << beta_tmp(i,j) << "\t"; - } - std::cout << "\n"; - } - std::cout << "\n"; - // coef{i} = \sum_j beta{ij} / \sum_k \sum_j beta{kj} double sum_beta = 0.; for (int i = 0; i < ndim_use; ++i) @@ -205,9 +185,6 @@ class Pulay_Mixing : public Mixing sum_beta += beta_tmp(j, i); } } - std::cout << "sum_beta " << sum_beta << std::endl; - - std::cout << "alpha" << std::endl; for (int i = 0; i < ndim_use; ++i) { coef[i] = 0.; @@ -216,13 +193,9 @@ class Pulay_Mixing : public Mixing coef[i] += beta_tmp(i,j); } coef[i] /= sum_beta; - std::cout << coef[i] << "\t"; } - std::cout << "\n"; delete[] work; delete[] iwork; - // std::cout << 3 << std::endl; - } else { diff --git a/source/module_base/module_mixing/test/CMakeLists.txt b/source/module_base/module_mixing/test/CMakeLists.txt new file mode 100644 index 0000000000..96a3437efd --- /dev/null +++ b/source/module_base/module_mixing/test/CMakeLists.txt @@ -0,0 +1,16 @@ +remove_definitions(-D__MPI) +AddTest( + TARGET base_broyden_mixing + LIBS base device ${math_libs} + SOURCES broyden_mixing_test.cpp +) +AddTest( + TARGET base_pulay_mixing + LIBS base device ${math_libs} + SOURCES pulay_mixing_test.cpp +) +AddTest( + TARGET base_plain_mixing + LIBS ${math_libs} + SOURCES plain_mixing_test.cpp ../mixing_data.cpp +) \ No newline at end of file diff --git a/source/module_base/module_mixing/test/broyden_mixing_test.cpp b/source/module_base/module_mixing/test/broyden_mixing_test.cpp new file mode 100644 index 0000000000..387b20a930 --- /dev/null +++ b/source/module_base/module_mixing/test/broyden_mixing_test.cpp @@ -0,0 +1,97 @@ +#include "gtest/gtest.h" +#include "../broyden_mixing.h" + +#define DOUBLETHRESHOLD 1e-8 + +class Broyden_Mixing_Test : public testing::Test +{ +protected: + const double mixing_beta = 0.8; + const int mixing_ndim = 7; + Base_Mixing::Mixing_Data xdata; + Base_Mixing::Broyden_Mixing* broyden = nullptr; + + double thr = 1e-5; + int niter = 0; + int maxiter = 50; + double* x_out = nullptr; + + void SetUp() + { + this->broyden = new Base_Mixing::Broyden_Mixing(this->mixing_ndim, this->mixing_beta); + } + void TearDown() + { + delete this->broyden; + delete[] this->x_out; + } + + void solve() + { + double* x_in = new double[3]; + this->x_out = new double[3]; + double* delta_x = new double[3]; + for (int i = 0; i < 3; ++i) + x_in[i] = x_out[i] = 0.; + + auto screen = std::bind(&Broyden_Mixing_Test::Kerker_mock, this, std::placeholders::_1); + auto inner_dot = std::bind(&Broyden_Mixing_Test::inner_dot_mock, this, std::placeholders::_1, std::placeholders::_2); + this->xdata.resize(this->mixing_ndim, 3, sizeof(double)); + + double residual = 10.; + + while (niter < maxiter) + { + this->iteration(x_in, x_out); + niter++; + + for (int i = 0; i < 3; ++i) + { + delta_x[i] = x_out[i] - x_in[i]; + } + residual = this->inner_dot_mock(delta_x, delta_x); + if (residual <= thr) + { + break; + } + + this->broyden->push_data(this->xdata, x_in, x_out, screen, true); + + this->broyden->cal_coef(this->xdata, inner_dot); + + this->broyden->mix_data(this->xdata, x_in); + } + + delete[] x_in; + delete[] delta_x; + } + + void iteration(double* x_in, double* x_out) + { + x_out[0] = (3. * x_in[1] - 2. * x_in[2] + 20.) / 8.; + x_out[1] = (-4. * x_out[0] + 1. * x_in[2] + 33.) / 11.; + x_out[2] = (-6. * x_out[0] - 3. * x_out[1] + 36.) / 12.; + } + + void Kerker_mock(double *drho){} + + double inner_dot_mock(double* x1, double* x2) + { + double xnorm = 0.0; + for (int ir = 0; ir < 3; ++ir) + { + xnorm += x1[ir] * x2[ir]; + } + return xnorm; + } +}; + + +TEST_F(Broyden_Mixing_Test, Solve_LinearEq) +{ + solve(); + EXPECT_NEAR(x_out[0], 3., DOUBLETHRESHOLD); + EXPECT_NEAR(x_out[1], 2., DOUBLETHRESHOLD); + EXPECT_NEAR(x_out[2], 1., DOUBLETHRESHOLD); + ASSERT_EQ(niter, 5); +} diff --git a/source/module_base/module_mixing/test/plain_mixing_test.cpp b/source/module_base/module_mixing/test/plain_mixing_test.cpp new file mode 100644 index 0000000000..538e63d155 --- /dev/null +++ b/source/module_base/module_mixing/test/plain_mixing_test.cpp @@ -0,0 +1,96 @@ +#include "gtest/gtest.h" +#include "../plain_mixing.h" + +#define DOUBLETHRESHOLD 1e-8 + +class Plain_Mixing_Test : public testing::Test +{ +protected: + const double mixing_beta = 0.8; + Base_Mixing::Mixing_Data xdata; + Base_Mixing::Plain_Mixing* plain = nullptr; + + double thr = 1e-5; + int niter = 0; + int maxiter = 50; + double* x_out = nullptr; + + void SetUp() + { + this->plain = new Base_Mixing::Plain_Mixing(this->mixing_beta); + } + void TearDown() + { + delete this->plain; + delete[] this->x_out; + } + + void solve() + { + double* x_in = new double[3]; + this->x_out = new double[3]; + double* delta_x = new double[3]; + for (int i = 0; i < 3; ++i) + x_in[i] = x_out[i] = 0.; + + auto screen = std::bind(&Plain_Mixing_Test::Kerker_mock, this, std::placeholders::_1); + auto inner_dot = std::bind(&Plain_Mixing_Test::inner_dot_mock, this, std::placeholders::_1, std::placeholders::_2); + this->xdata.resize(1, 3, sizeof(double)); + + double residual = 10.; + + while (niter < maxiter) + { + this->iteration(x_in, x_out); + niter++; + + for (int i = 0; i < 3; ++i) + { + delta_x[i] = x_out[i] - x_in[i]; + } + residual = this->inner_dot_mock(delta_x, delta_x); + if (residual <= thr) + { + break; + } + + this->plain->push_data(this->xdata, x_in, x_out, screen, true); + + this->plain->cal_coef(this->xdata, inner_dot); + + this->plain->mix_data(this->xdata, x_in); + } + + delete[] x_in; + delete[] delta_x; + } + + void iteration(double* x_in, double* x_out) + { + x_out[0] = (3. * x_in[1] - 2. * x_in[2] + 20.) / 8.; + x_out[1] = (-4. * x_out[0] + 1. * x_in[2] + 33.) / 11.; + x_out[2] = (-6. * x_out[0] - 3. * x_out[1] + 36.) / 12.; + } + + void Kerker_mock(double *drho){} + + double inner_dot_mock(double* x1, double* x2) + { + double xnorm = 0.0; + for (int ir = 0; ir < 3; ++ir) + { + xnorm += x1[ir] * x2[ir]; + } + return xnorm; + } +}; + + +TEST_F(Plain_Mixing_Test, Solve_LinearEq) +{ + solve(); + EXPECT_NEAR(x_out[0], 3.0000363451961291616, DOUBLETHRESHOLD); + EXPECT_NEAR(x_out[1], 1.999993538038743468, DOUBLETHRESHOLD); + EXPECT_NEAR(x_out[2], 0.99998344289224938564, DOUBLETHRESHOLD); + ASSERT_EQ(niter, 7); +} diff --git a/source/module_base/module_mixing/test/pulay_mixing_test.cpp b/source/module_base/module_mixing/test/pulay_mixing_test.cpp new file mode 100644 index 0000000000..c8a2a16945 --- /dev/null +++ b/source/module_base/module_mixing/test/pulay_mixing_test.cpp @@ -0,0 +1,97 @@ +#include "gtest/gtest.h" +#include "../pulay_mixing.h" + +#define DOUBLETHRESHOLD 1e-8 + +class Pulay_Mixing_Test : public testing::Test +{ +protected: + const double mixing_beta = 0.8; + const int mixing_ndim = 7; + Base_Mixing::Mixing_Data xdata; + Base_Mixing::Pulay_Mixing* pulay = nullptr; + + double thr = 1e-5; + int niter = 0; + int maxiter = 50; + double* x_out = nullptr; + + void SetUp() + { + this->pulay = new Base_Mixing::Pulay_Mixing(this->mixing_ndim, this->mixing_beta); + } + void TearDown() + { + delete this->pulay; + delete[] this->x_out; + } + + void solve() + { + double* x_in = new double[3]; + this->x_out = new double[3]; + double* delta_x = new double[3]; + for (int i = 0; i < 3; ++i) + x_in[i] = x_out[i] = 0.; + + auto screen = std::bind(&Pulay_Mixing_Test::Kerker_mock, this, std::placeholders::_1); + auto inner_dot = std::bind(&Pulay_Mixing_Test::inner_dot_mock, this, std::placeholders::_1, std::placeholders::_2); + this->xdata.resize(this->mixing_ndim, 3, sizeof(double)); + + double residual = 10.; + + while (niter < maxiter) + { + this->iteration(x_in, x_out); + niter++; + + for (int i = 0; i < 3; ++i) + { + delta_x[i] = x_out[i] - x_in[i]; + } + residual = this->inner_dot_mock(delta_x, delta_x); + if (residual <= thr) + { + break; + } + + this->pulay->push_data(this->xdata, x_in, x_out, screen, true); + + this->pulay->cal_coef(this->xdata, inner_dot); + + this->pulay->mix_data(this->xdata, x_in); + } + + delete[] x_in; + delete[] delta_x; + } + + void iteration(double* x_in, double* x_out) + { + x_out[0] = (3. * x_in[1] - 2. * x_in[2] + 20.) / 8.; + x_out[1] = (-4. * x_out[0] + 1. * x_in[2] + 33.) / 11.; + x_out[2] = (-6. * x_out[0] - 3. * x_out[1] + 36.) / 12.; + } + + void Kerker_mock(double *drho){} + + double inner_dot_mock(double* x1, double* x2) + { + double xnorm = 0.0; + for (int ir = 0; ir < 3; ++ir) + { + xnorm += x1[ir] * x2[ir]; + } + return xnorm; + } +}; + + +TEST_F(Pulay_Mixing_Test, Solve_LinearEq) +{ + solve(); + EXPECT_NEAR(x_out[0], 3., DOUBLETHRESHOLD); + EXPECT_NEAR(x_out[1], 2., DOUBLETHRESHOLD); + EXPECT_NEAR(x_out[2], 1., DOUBLETHRESHOLD); + ASSERT_EQ(niter, 5); +} From 4195040673efee2a5bd77cefd179e7419fd99431 Mon Sep 17 00:00:00 2001 From: Qianruipku Date: Wed, 20 Sep 2023 16:52:12 +0800 Subject: [PATCH 15/33] fix bug in relax & add reset function --- source/module_base/module_mixing/broyden_mixing.h | 6 ++++++ source/module_base/module_mixing/mixing.h | 2 +- source/module_base/module_mixing/mixing_data.cpp | 1 + source/module_base/module_mixing/mixing_data.h | 3 ++- source/module_base/module_mixing/plain_mixing.h | 4 ++++ source/module_elecstate/module_charge/charge_mixing.cpp | 8 ++++++++ source/module_hamilt_pw/hamilt_pwdft/stress_func_kin.cpp | 1 + 7 files changed, 23 insertions(+), 2 deletions(-) diff --git a/source/module_base/module_mixing/broyden_mixing.h b/source/module_base/module_mixing/broyden_mixing.h index 5c7047d540..ee4a007ae4 100644 --- a/source/module_base/module_mixing/broyden_mixing.h +++ b/source/module_base/module_mixing/broyden_mixing.h @@ -45,6 +45,12 @@ class Broyden_Mixing : public Mixing if (dF != nullptr) free(dF); }; + virtual void reset() override + { + this->ndim_cal_dF = 0; + this->start_dF = -1; + this->address = nullptr; + } virtual void push_data(Mixing_Data& mdata, const double* data_in, const double* data_out, diff --git a/source/module_base/module_mixing/mixing.h b/source/module_base/module_mixing/mixing.h index 221e2b950b..dcb9102565 100644 --- a/source/module_base/module_mixing/mixing.h +++ b/source/module_base/module_mixing/mixing.h @@ -124,7 +124,7 @@ class Mixing * @brief reset mixing * */ - void reset(); + virtual void reset() = 0; public: // mixing_beta from INPUT diff --git a/source/module_base/module_mixing/mixing_data.cpp b/source/module_base/module_mixing/mixing_data.cpp index 6e329b9782..a257f4e788 100644 --- a/source/module_base/module_mixing/mixing_data.cpp +++ b/source/module_base/module_mixing/mixing_data.cpp @@ -25,6 +25,7 @@ void Mixing_Data::resize(const int& ndim, const int& length, const size_t &type_ this->data = malloc(ndim * length * type_size); this->start = -1; this->ndim_use = 0; + this->ndim_history = 0; } diff --git a/source/module_base/module_mixing/mixing_data.h b/source/module_base/module_mixing/mixing_data.h index 31ed9cb99e..c3b7204dcd 100644 --- a/source/module_base/module_mixing/mixing_data.h +++ b/source/module_base/module_mixing/mixing_data.h @@ -59,9 +59,10 @@ class Mixing_Data * @brief reset mixing * */ - void reset_mixing() + void reset() { this->ndim_use = 0; + this->ndim_history = 0; this->start = -1; } diff --git a/source/module_base/module_mixing/plain_mixing.h b/source/module_base/module_mixing/plain_mixing.h index 265d269112..8f16036128 100644 --- a/source/module_base/module_mixing/plain_mixing.h +++ b/source/module_base/module_mixing/plain_mixing.h @@ -22,6 +22,10 @@ class Plain_Mixing : public Mixing } virtual ~Plain_Mixing() override{}; + virtual void reset() override + { + return; + } virtual void push_data(Mixing_Data& mdata, const double* data_in, const double* data_out, diff --git a/source/module_elecstate/module_charge/charge_mixing.cpp b/source/module_elecstate/module_charge/charge_mixing.cpp index 9311852f34..6aa8468541 100644 --- a/source/module_elecstate/module_charge/charge_mixing.cpp +++ b/source/module_elecstate/module_charge/charge_mixing.cpp @@ -275,6 +275,14 @@ void Charge_Mixing::mix_rho(const int& iter, Charge* chr) { ModuleBase::TITLE("Charge_Mixing", "mix_rho"); ModuleBase::timer::tick("Charge", "mix_rho"); + + // reset mixing for a new step + if (iter == 1) + { + this->mixing->reset(); + this->rho_mdata.reset(); + this->tau_mdata.reset(); + } // the charge before mixing. const int nrxx = this->rhopw->nrxx; diff --git a/source/module_hamilt_pw/hamilt_pwdft/stress_func_kin.cpp b/source/module_hamilt_pw/hamilt_pwdft/stress_func_kin.cpp index 68b9b12533..cf6159e335 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/stress_func_kin.cpp +++ b/source/module_hamilt_pw/hamilt_pwdft/stress_func_kin.cpp @@ -156,6 +156,7 @@ void Stress_Func::stress_kin(ModuleBase::matrix& sigma, delete[] gk[1]; delete[] gk[2]; delete[] gk; + delete[] kfac; ModuleBase::timer::tick("Stress_Func","stress_kin"); return; From 56bbd8ba6379247911e68496a8e13a64663d16aa Mon Sep 17 00:00:00 2001 From: sunliang98 <1700011430@pku.edu.cn> Date: Wed, 20 Sep 2023 16:53:31 +0800 Subject: [PATCH 16/33] Merge https://github.com/Qianruipku/abacus-develop/tree/hotfix2 --- .github/ISSUE_TEMPLATE/bug-report.yml | 2 +- .github/ISSUE_TEMPLATE/feature-request.yml | 4 +- .github/ISSUE_TEMPLATE/performance.yml | 4 +- .github/ISSUE_TEMPLATE/questions.yml | 2 +- Dockerfile | 4 +- Dockerfile.cuda | 4 +- Dockerfile.gnu | 4 +- Dockerfile.intel | 4 +- docs/advanced/input_files/input-main.md | 23 +- docs/advanced/install.md | 2 +- examples/bsse/water/result.ref | 2 +- source/driver_run.cpp | 12 +- source/module_base/atom_in.h | 74 +- source/module_base/test/atom_in_test.cpp | 2 + source/module_base/test/cubic_spline_test.cpp | 1195 ++++- .../module_base/test/mathzone_add1_test.cpp | 478 +- source/module_base/timer.cpp | 15 +- .../module_nao/two_center_table.h | 2 +- source/module_cell/atom_spec.cpp | 1 + source/module_cell/atom_spec.h | 1 + source/module_cell/read_atoms.cpp | 4 + source/module_cell/test/atom_spec_test.cpp | 2 +- source/module_cell/test/unitcell_test.cpp | 18 + source/module_cell/unitcell.cpp | 173 +- source/module_cell/unitcell.h | 2 + source/module_esolver/esolver_ks_lcao.cpp | 2 +- .../module_esolver/esolver_ks_lcao_tddft.cpp | 2 +- .../hamilt_lcaodft/local_orbital_wfc.cpp | 61 +- source/module_io/input.cpp | 21 +- source/module_io/input.h | 2 +- source/module_io/read_wfc_nao.cpp | 6 +- source/module_io/test/CMakeLists.txt | 2 +- source/module_io/test/input_test.cpp | 12 +- source/module_io/test/write_wfc_nao_test.cpp | 137 +- .../test_serial/support/LOWF_GAMMA_S1.txt | 14 + source/module_io/to_wannier90.cpp | 3 + source/module_io/write_input.cpp | 2 +- source/module_io/write_wfc_nao.cpp | 177 +- source/module_io/write_wfc_nao.h | 4 +- source/module_relax/relax_driver.cpp | 25 +- source/module_relax/relax_driver.h | 2 + .../186_PW_SKG_10D10S/refOnsager.txt | 2000 +++---- .../201_NO_15_f_pseudopots/result.ref | 4 +- .../integrate/204_NO_KP_AFM/mulliken.txt.ref | 164 +- tests/integrate/204_NO_KP_AFM/result.ref | 4 +- .../204_NO_NC_magnetic/mulliken.txt.ref | 160 +- tests/integrate/204_NO_NC_magnetic/result.ref | 2 +- tests/integrate/207_NO_KP_OB/refBANDS_1.dat | 12 +- tests/integrate/207_NO_KP_OB/result.ref | 2 +- tests/integrate/207_NO_KP_OH/data-1-H.ref | 260 +- tests/integrate/207_NO_KP_OH/data-1-S.ref | 260 +- tests/integrate/207_NO_KP_OH/result.ref | 4 +- .../data-SR-sparse_SPIN0.csr.ref | 200 +- tests/integrate/207_NO_KP_OH2/result.ref | 2 +- .../207_NO_KP_OHS_SPIN4/data-1-H.ref | 312 +- .../207_NO_KP_OHS_SPIN4/data-1-S.ref | 312 +- .../data-HR-sparse_SPIN0.csr.ref | 8 +- .../data-SR-sparse_SPIN0.csr.ref | 8 +- .../integrate/207_NO_KP_OHS_SPIN4/result.ref | 6 +- tests/integrate/207_NO_KP_OS/refSR.csr | 168 +- tests/integrate/207_NO_KP_OS/result.ref | 2 +- .../data-TR-sparse_SPIN0.csr.ref | 2 +- .../data-dHRx-sparse_SPIN0.csr.ref | 2 +- .../data-dHRy-sparse_SPIN0.csr.ref | 2 +- .../data-dHRz-sparse_SPIN0.csr.ref | 2 +- tests/integrate/207_NO_KP_OTdH/result.ref | 8 +- tests/integrate/207_NO_OK/SPIN1_CHG.cube.ref | 1352 ++--- tests/integrate/207_NO_OK/SPIN1_TAU.cube.ref | 1352 ++--- tests/integrate/207_NO_OK/result.ref | 4 +- .../212_NO_wfc_ienvelope/LOWF_K_1.txt | 24 + .../212_NO_wfc_ienvelope/LOWF_K_2.txt | 24 + .../212_NO_wfc_out/LOWF_K_2_mod.dat.ref | 24 - .../212_NO_wfc_out/LOWF_K_2_mod.txt.ref | 168 + tests/integrate/212_NO_wfc_out/result.ref | 2 +- .../213_NO_mulliken/mulliken.txt.ref | 24 +- tests/integrate/213_NO_mulliken/result.ref | 2 +- .../217_NO_out_pot/refSPIN1_POT.cube | 4618 ++++++++--------- tests/integrate/217_NO_out_pot/result.ref | 2 +- .../10_LOWF_K_1_mod.dat.ref | 76 - tests/integrate/307_NO_GO_OH/data-0-H.ref | 104 +- tests/integrate/307_NO_GO_OH/data-0-S.ref | 182 +- tests/integrate/307_NO_GO_OH/result.ref | 4 +- .../312_NO_GO_wfc_file/LOWF_GAMMA_S1.txt | 22 + .../312_NO_GO_wfc_ienvelope/LOWF_GAMMA_S1.txt | 22 + .../312_NO_GO_wfc_istate/LOWF_GAMMA_S1.txt | 22 + .../312_NO_GO_wfc_out/LOWF_GAMMA_S1.dat.ref | 22 - .../312_NO_GO_wfc_out/LOWF_GAMMA_S1.txt.ref | 132 + tests/integrate/312_NO_GO_wfc_out/result.ref | 2 +- .../313_NO_GO_mulliken/mulliken.txt.ref | 20 +- tests/integrate/313_NO_GO_mulliken/result.ref | 2 +- .../restart/LOWF_K_1.txt | 174 + tests/integrate/tools/catch_properties.sh | 14 +- 92 files changed, 9019 insertions(+), 5787 deletions(-) create mode 100644 source/module_io/test_serial/support/LOWF_GAMMA_S1.txt create mode 100644 tests/integrate/212_NO_wfc_ienvelope/LOWF_K_1.txt create mode 100644 tests/integrate/212_NO_wfc_ienvelope/LOWF_K_2.txt delete mode 100644 tests/integrate/212_NO_wfc_out/LOWF_K_2_mod.dat.ref create mode 100644 tests/integrate/212_NO_wfc_out/LOWF_K_2_mod.txt.ref delete mode 100644 tests/integrate/220_NO_KP_MD_wfc_out/10_LOWF_K_1_mod.dat.ref create mode 100644 tests/integrate/312_NO_GO_wfc_file/LOWF_GAMMA_S1.txt create mode 100644 tests/integrate/312_NO_GO_wfc_ienvelope/LOWF_GAMMA_S1.txt create mode 100644 tests/integrate/312_NO_GO_wfc_istate/LOWF_GAMMA_S1.txt delete mode 100644 tests/integrate/312_NO_GO_wfc_out/LOWF_GAMMA_S1.dat.ref create mode 100644 tests/integrate/312_NO_GO_wfc_out/LOWF_GAMMA_S1.txt.ref create mode 100644 tests/integrate/601_NO_TDDFT_H2_restart/restart/LOWF_K_1.txt diff --git a/.github/ISSUE_TEMPLATE/bug-report.yml b/.github/ISSUE_TEMPLATE/bug-report.yml index 6c16c5068a..d160f40d8d 100755 --- a/.github/ISSUE_TEMPLATE/bug-report.yml +++ b/.github/ISSUE_TEMPLATE/bug-report.yml @@ -1,7 +1,7 @@ name: Bug Report description: For users or developers to report any programming issues, such as crashes, errors, or unexpected behavior of ABACUS labels: [Bug Report] -assignees: dyzheng +assignees: [insert assignee here] body: - type: textarea attributes: diff --git a/.github/ISSUE_TEMPLATE/feature-request.yml b/.github/ISSUE_TEMPLATE/feature-request.yml index 0929a4202e..c598abf8de 100755 --- a/.github/ISSUE_TEMPLATE/feature-request.yml +++ b/.github/ISSUE_TEMPLATE/feature-request.yml @@ -1,7 +1,7 @@ name: Feature Request description: For users or developers who want to propose new features to be added or suggest improvements or enhancements to existing features. labels: [Feature Request] -assignees: mohanchen +assignees: [insert assignee here] body: - type: textarea @@ -41,7 +41,7 @@ body: - label: Research on the existing solutions and relevant research articles/resources. - label: Discuss with the team to evaluate the feasibility of implementing the feature. - label: Create a design document outlining the proposed solution and implementation details. - - label: Get feedback from the team and stakeholders on the design document. + - label: Get feedback from the team on the design document. - label: Develop the feature following the agreed design. - label: Write unit tests and integration tests for the feature. - label: Update the documentation to include the new feature. diff --git a/.github/ISSUE_TEMPLATE/performance.yml b/.github/ISSUE_TEMPLATE/performance.yml index bae6624801..d12ee28192 100755 --- a/.github/ISSUE_TEMPLATE/performance.yml +++ b/.github/ISSUE_TEMPLATE/performance.yml @@ -1,7 +1,7 @@ name: Performance description: For users or developers to report software performance issues from a user perspective, such as slow response times, high resource usage, or scalability issues. labels: [Performance] -assignees: dyzheng +assignees: [insert assignee here] body: - type: textarea @@ -29,4 +29,4 @@ body: - type: markdown attributes: value: > - Thank you for reporting this performance issue. We will investigate and do our best to resolve it. 🚀 \ No newline at end of file + Thank you for reporting this performance issue. We will investigate and do our best to resolve it. 🚀 diff --git a/.github/ISSUE_TEMPLATE/questions.yml b/.github/ISSUE_TEMPLATE/questions.yml index 0402543be7..e90536cc62 100755 --- a/.github/ISSUE_TEMPLATE/questions.yml +++ b/.github/ISSUE_TEMPLATE/questions.yml @@ -1,7 +1,7 @@ name: Questions description: For users or developers who need help with software installation, usability, or other issues. labels: [Questions] -assignees: dyzheng +assignees: [insert assignee here] body: - type: textarea diff --git a/Dockerfile b/Dockerfile index a3ef4f9db2..68c47048ac 100644 --- a/Dockerfile +++ b/Dockerfile @@ -25,7 +25,9 @@ RUN git clone https://github.com/deepmodeling/abacus-develop.git --depth 1 && \ cmake -B build && \ cmake --build build -j`nproc` && \ cmake --install build && \ - cd .. && rm -rf abacus-develop + rm -rf build && \ + cd .. + #&& rm -rf abacus-develop # If you have trouble cloning repo, replace "github.com" with "gitee.com". CMD mpirun --use-hwthread-cpus abacus diff --git a/Dockerfile.cuda b/Dockerfile.cuda index fc887a58e9..719f7c4278 100644 --- a/Dockerfile.cuda +++ b/Dockerfile.cuda @@ -20,4 +20,6 @@ RUN git clone https://github.com/deepmodeling/abacus-develop.git --depth 1 && \ cmake -B build -DUSE_CUDA=ON && \ cmake --build build -j`nproc` && \ cmake --install build && \ - cd .. && rm -rf abacus-develop + rm -rf build && \ + cd .. + #&& rm -rf abacus-develop diff --git a/Dockerfile.gnu b/Dockerfile.gnu index 23140555bc..024d77d6cf 100644 --- a/Dockerfile.gnu +++ b/Dockerfile.gnu @@ -24,4 +24,6 @@ RUN git clone https://github.com/deepmodeling/abacus-develop.git --depth 1 && \ cmake -B build -DENABLE_DEEPKS=ON -DENABLE_LIBXC=ON -DENABLE_LIBRI=ON && \ cmake --build build -j`nproc` && \ cmake --install build && \ - cd .. && rm -rf abacus-develop + rm -rf build && \ + cd .. + #&& rm -rf abacus-develop diff --git a/Dockerfile.intel b/Dockerfile.intel index ed1002dd4b..ec5d7a53d6 100644 --- a/Dockerfile.intel +++ b/Dockerfile.intel @@ -60,4 +60,6 @@ RUN git clone https://github.com/deepmodeling/abacus-develop.git --depth 1 && \ cmake -B build -DENABLE_DEEPKS=ON -DENABLE_LIBXC=ON -DENABLE_LIBRI=ON && \ cmake --build build -j`nproc` && \ cmake --install build && \ - cd .. && rm -rf abacus-develop + rm -rf build && \ + cd .. + #&& rm -rf abacus-develop diff --git a/docs/advanced/input_files/input-main.md b/docs/advanced/input_files/input-main.md index 116effc966..f94f64b547 100644 --- a/docs/advanced/input_files/input-main.md +++ b/docs/advanced/input_files/input-main.md @@ -1086,11 +1086,12 @@ These variables are used to control the geometry relaxation. ### relax_method - **Type**: String -- **Description**: The methods to do geometry optimization. Note that there are two implementations of the conjugate gradient (CG) method, see [relax_new](#relax_new). Also note that the Fast Inertial Relaxation Engine method (FIRE), a kind of molecular-dynamics-based relaxation algorithm, is implemented in the molecular dynamics (MD) module. The algorithm can be used by setting [md_type](#md_type) to `fire`. See [fire](../md.md#fire) for more details. - - cg: using the conjugate gradient (CG) algorithm (see relax_new for the new CG method). +- **Description**: The methods to do geometry optimization. + - cg: using the conjugate gradient (CG) algorithm. Note that there are two implementations of the conjugate gradient (CG) method, see [relax_new](#relax_new). - bfgs: using the Broyden–Fletcher–Goldfarb–Shanno (BFGS) algorithm. - cg_bfgs: using the CG method for the initial steps, and switching to BFGS method when the force convergence is smaller than [relax_cg_thr](#relax_cg_thr). - sd: using the steepest descent (SD) algorithm. + - fire: the Fast Inertial Relaxation Engine method (FIRE), a kind of molecular-dynamics-based relaxation algorithm, is implemented in the molecular dynamics (MD) module. The algorithm can be used by setting [calculation](#calculation) to `md` and [md_type](#md_type) to `fire`. Also ionic velocities should be set in this case. See [fire](../md.md#fire) for more details. - **Default**: cg ### relax_new @@ -1286,13 +1287,14 @@ These variables are used to control the output of properties. - **Type**: Integer - **Description**: - - 1: Output the local potential (i.e., local pseudopotential + Hartree potential + XC potential) on real space grids into files in the folder `OUT.${suffix}`. The files are named as: + - 1: Output the **total local potential** (i.e., local pseudopotential + Hartree potential + XC potential + external electric field (if exists) + dipole correction potential (if exists) + ...) on real space grids into files in the folder `OUT.${suffix}`. The files are named as: - npsin = 1: SPIN1_POT.cube; - npsin = 2: SPIN1_POT.cube, and SPIN2_POT.cube; - npsin = 4: SPIN1_POT.cube, SPIN2_POT.cube, SPIN3_POT.cube, and SPIN4_POT.cube. - - 2: Output the electrostatic potential on real space grids into `OUT.${suffix}/ElecStaticPot.cube`. The Python script named `tools/average_pot/aveElecStatPot.py` can be used to calculate the average electrostatic potential along the z-axis and outputs it into ElecStaticPot_AVE. -- **Default**: 0 + - 2: Output the **electrostatic potential** on real space grids into `OUT.${suffix}/ElecStaticPot.cube`. The Python script named `tools/average_pot/aveElecStatPot.py` can be used to calculate the average electrostatic potential along the z-axis and outputs it into ElecStaticPot_AVE. + Please note that the total local potential refers to the local component of the self-consistent potential, excluding the non-local pseudopotential. The distinction between the local potential and the electrostatic potential is as follows: local potential = electrostatic potential + XC potential. +- **Default**: 0 ### out_dm - **Type**: Boolean @@ -1329,11 +1331,16 @@ These variables are used to control the output of properties. ### out_wfc_lcao -- **Type**: Boolean +- **Type**: Integer - **Availability**: Numerical atomic orbital basis - **Description**: Whether to output the wavefunction coefficients into files in the folder `OUT.${suffix}`. The files are named as: - - gamma-only: `LOWF_GAMMA_S1.dat`; - - non-gamma-only: `LOWF_K_${k}.dat`, where `${k}` is the index of k points. + - 0: no output + - 1: (txt format) + - gamma-only: `LOWF_GAMMA_S1.txt`; + - non-gamma-only: `LOWF_K_${k}.txt`, where `${k}` is the index of k points. + - 2: (binary format) + - gamma-only: `LOWF_GAMMA_S1.dat`; + - non-gamma-only: `LOWF_K_${k}.dat`, where `${k}` is the index of k points. The corresponding sequence of the orbitals can be seen in [Basis Set](../pp_orb.md#basis-set). diff --git a/docs/advanced/install.md b/docs/advanced/install.md index b7a1b605af..ff33900406 100644 --- a/docs/advanced/install.md +++ b/docs/advanced/install.md @@ -271,7 +271,7 @@ directly. > `deepmd_c`/`deepmd_cc` and `tensorflow_cc` libraries would be called according to `DeePMD_DIR` and `TensorFlow_DIR`, which is showed in detail in [this page](https://github.com/deepmodeling/deepmd-kit/blob/master/doc/inference/cxx.md). ### Add LibRI and LibComm Support -To use new EXX, you need two libraries: LibRI and LibComm and need to define `LIBRI_DIR` and `LIBCOMM_DIR` in the file `Makefile.vars` or use +To use new EXX, you need two libraries: [LibRI](https://github.com/abacusmodeling/LibRI) and [LibComm](https://github.com/abacusmodeling/LibComm) and need to define `LIBRI_DIR` and `LIBCOMM_DIR` in the file `Makefile.vars` or use ```makefile make LIBRI_DIR=/public/software/LibRI LIBCOMM_DIR=/public/software/LibComm ``` diff --git a/examples/bsse/water/result.ref b/examples/bsse/water/result.ref index c55d539446..5cc1c2f3ac 100644 --- a/examples/bsse/water/result.ref +++ b/examples/bsse/water/result.ref @@ -1 +1 @@ --13.3783 +-13.3178 diff --git a/source/driver_run.cpp b/source/driver_run.cpp index 2e8d4a9295..b6eee50496 100644 --- a/source/driver_run.cpp +++ b/source/driver_run.cpp @@ -52,8 +52,16 @@ void Driver::driver_run() } else // scf; cell relaxation; nscf; etc { - Relax_Driver rl_driver; - rl_driver.relax_driver(p_esolver); + if (GlobalV::precision_flag == "single") + { + Relax_Driver rl_driver; + rl_driver.relax_driver(p_esolver); + } + else + { + Relax_Driver rl_driver; + rl_driver.relax_driver(p_esolver); + } } //---------------------------MD/Relax------------------ diff --git a/source/module_base/atom_in.h b/source/module_base/atom_in.h index 133204ee7c..0b85c44d84 100644 --- a/source/module_base/atom_in.h +++ b/source/module_base/atom_in.h @@ -13,16 +13,22 @@ class atom_in atom_in(){}; ~atom_in(){}; std::map atom_Z - = {{"H", 1}, {"He", 2}, {"Li", 3}, {"Be", 4}, {"B", 5}, {"C", 6}, {"N", 7}, {"O", 8}, {"F", 9}, - {"Ne", 10}, {"Na", 11}, {"Mg", 12}, {"Al", 13}, {"Si", 14}, {"P", 15}, {"S", 16}, {"Cl", 17}, {"Ar", 18}, - {"K", 19}, {"Ca", 20}, {"Sc", 21}, {"Ti", 22}, {"V", 23}, {"Cr", 24}, {"Mn", 25}, {"Fe", 26}, {"Co", 27}, - {"Ni", 28}, {"Cu", 29}, {"Zn", 30}, {"Ga", 31}, {"Ge", 32}, {"As", 33}, {"Se", 34}, {"Br", 35}, {"Kr", 36}, - {"Rb", 37}, {"Sr", 38}, {"Y", 39}, {"Zr", 40}, {"Nb", 41}, {"Mo", 42}, {"Tc", 43}, {"Ru", 44}, {"Rh", 45}, - {"Pd", 46}, {"Ag", 47}, {"Cd", 48}, {"In", 49}, {"Sn", 50}, {"Sb", 51}, {"Te", 52}, {"I", 53}, {"Xe", 54}, - {"Cs", 55}, {"Ba", 56}, {"La", 57}, {"Ce", 58}, {"Pr", 59}, {"Nd", 60}, {"Pm", 61}, {"Sm", 62}, {"Eu", 63}, - {"Gd", 64}, {"Tb", 65}, {"Dy", 66}, {"Ho", 67}, {"Er", 68}, {"Tm", 69}, {"Yb", 70}, {"Lu", 71}, {"Hf", 72}, - {"Ta", 73}, {"W", 74}, {"Re", 75}, {"Os", 76}, {"Ir", 77}, {"Pt", 78}, {"Au", 79}, {"Hg", 80}, {"Tl", 81}, - {"Pb", 82}, {"Bi", 83}, {"Po", 84}, {"At", 85}, {"Rn", 86}, {"Rn", 86}}; + = {{"H", 1}, {"He", 2}, {"Li", 3}, {"Be", 4}, {"B", 5}, {"C", 6}, {"N", 7}, {"O", 8}, {"F", 9}, + {"Ne", 10}, {"Na", 11}, {"Mg", 12}, {"Al", 13}, {"Si", 14}, {"P", 15}, {"S", 16}, {"Cl", 17}, {"Ar", 18}, + {"K", 19}, {"Ca", 20}, {"Sc", 21}, {"Ti", 22}, {"V", 23}, {"Cr", 24}, {"Mn", 25}, {"Fe", 26}, {"Co", 27}, + {"Ni", 28}, {"Cu", 29}, {"Zn", 30}, {"Ga", 31}, {"Ge", 32}, {"As", 33}, {"Se", 34}, {"Br", 35}, {"Kr", 36}, + {"Rb", 37}, {"Sr", 38}, {"Y", 39}, {"Zr", 40}, {"Nb", 41}, {"Mo", 42}, {"Tc", 43}, {"Ru", 44}, {"Rh", 45}, + {"Pd", 46}, {"Ag", 47}, {"Cd", 48}, {"In", 49}, {"Sn", 50}, {"Sb", 51}, {"Te", 52}, {"I", 53}, {"Xe", 54}, + {"Cs", 55}, {"Ba", 56}, {"La", 57}, {"Ce", 58}, {"Pr", 59}, {"Nd", 60}, {"Pm", 61}, {"Sm", 62}, {"Eu", 63}, + {"Gd", 64}, {"Tb", 65}, {"Dy", 66}, {"Ho", 67}, {"Er", 68}, {"Tm", 69}, {"Yb", 70}, {"Lu", 71}, {"Hf", 72}, + {"Ta", 73}, {"W", 74}, {"Re", 75}, {"Os", 76}, {"Ir", 77}, {"Pt", 78}, {"Au", 79}, {"Hg", 80}, {"Tl", 81}, + {"Pb", 82}, {"Bi", 83}, {"Po", 84}, {"At", 85}, {"Rn", 86}, + {"Fr", 87}, {"Ra", 88}, {"Ac", 89}, {"Th", 90}, {"Pa", 91}, + {"U", 92}, {"Np", 93}, {"Pu", 94}, {"Am", 95}, {"Cm", 96}, + {"Bk", 97}, {"Cf", 98}, {"Es", 99}, {"Fm", 100}, {"Md", 101}, {"No", 102}, + {"Lr", 103}, {"Rf", 104}, {"Db", 105}, {"Sg", 106}, {"Bh", 107}, {"Hs", 108}, + {"Mt", 109}, {"Ds", 110}, {"Rg", 111}, {"Cn", 112}, {"Nh", 113}, {"Fl", 114}, + {"Mc", 115}, {"Lv", 116}, {"Ts", 117}, {"Og", 118}}; std::map atom_RCS = {{"H", 0.603774}, {"He", 1.75472}, {"Li", 2.32075}, {"Be", 1.69811}, {"B", 1.54717}, {"C", 1.45283}, @@ -39,7 +45,53 @@ class atom_in {"Ho", 2.98113}, {"Er", 2.96226}, {"Tm", 2.9434}, {"Yb", 3.28302}, {"Lu", 2.9434}, {"Hf", 2.71698}, {"Ta", 2.5283}, {"W", 2.45283}, {"Re", 2.41509}, {"Os", 2.37736}, {"Ir", 2.39623}, {"Pt", 2.45283}, {"Au", 2.5283}, {"Hg", 2.81132}, {"Tl", 2.79245}, {"Pb", 2.77358}, {"Bi", 2.75472}, {"Po", 2.75472}, - {"At", 2.73585}, {"Rn", 2.69811}, {"Rn", 2.69811}}; + {"At", 2.73585}, {"Rn", 2.69811} }; + + std::map atom_symbol + = { {"H", "Hydrogen"}, {"He", "Helium"}, {"Li", "Lithium"}, {"Be", "Beryllium"}, {"B", "Boron"}, {"C", "Carbon"}, + {"N", "Nitrogen"}, {"O", "Oxygen"}, {"F", "Fluorine"}, {"Ne", "Neon"}, {"Na", "Sodium"}, {"Mg", "Magnesium"}, + {"Al", "Aluminum"}, {"Si", "Silicon"}, {"P", "Phosphorus"}, {"S", "Sulfur"}, {"Cl", "Chlorine"}, {"Ar", "Argon"}, + {"K", "Potassium"}, {"Ca", "Calcium"}, {"Sc", "Scandium"}, {"Ti", "Titanium"}, {"V", "Vanadium"}, {"Cr", "Chromium"}, + {"Mn", "Manganese"}, {"Fe", "Iron"}, {"Co", "Cobalt"}, {"Ni", "Nickel"}, {"Cu", "Copper"}, {"Zn", "Zinc"}, + {"Ga", "Gallium"}, {"Ge", "Germanium"}, {"As", "Arsenic"}, {"Se", "Selenium"}, {"Br", "Bromine"}, {"Kr", "Krypton"}, + {"Rb", "Rubidium"}, {"Sr", "Strontium"}, {"Y", "Yttrium"}, {"Zr", "Zirconium"}, {"Nb", "Niobium"}, {"Mo", "Molybdenum"}, + {"Tc", "Technetium"}, {"Ru", "Ruthenium"}, {"Rh", "Rhodium"}, {"Pd", "Palladium"}, {"Ag", "Silver"}, {"Cd", "Cadmium"}, + {"In", "Indium"}, {"Sn", "Tin"}, {"Sb", "Antimony"}, {"Te", "Tellurium"}, {"I", "Iodine"}, {"Xe", "Xenon"}, + {"Cs", "Cesium"}, {"Ba", "Barium"}, {"La", "Lanthanum"}, {"Ce", "Cerium"}, {"Pr", "Praseodymium"}, {"Nd", "Neodymium"}, + {"Pm", "Promethium"}, {"Sm", "Samarium"}, {"Eu", "Europium"}, {"Gd", "Gadolinium"}, {"Tb", "Terbium"}, {"Dy", "Dysprosium"}, + {"Ho", "Holmium"}, {"Er", "Erbium"}, {"Tm", "Thulium"}, {"Yb", "Ytterbium"}, {"Lu", "Lutetium"}, {"Hf", "Hafnium"}, + {"Ta", "Tantalum"}, {"W", "Tungsten"}, {"Re", "Rhenium"}, {"Os", "Osmium"}, {"Ir", "Iridium"}, {"Pt", "Platinum"}, + {"Au", "Gold"}, {"Hg", "Mercury"}, {"Tl", "Thallium"}, {"Pb", "Lead"}, {"Bi", "Bismuth"}, {"Po", "Polonium"}, + {"At", "Astatine"}, {"Rn", "Radon"}, {"Fr", "Francium"}, {"Ra", "Radium"}, {"Ac", "Actinium"}, {"Th", "Thorium"}, + {"Pa", "Protactinium"}, {"U", "Uranium"}, {"Np", "Neptunium"}, {"Pu", "Plutonium"}, {"Am", "Americium"}, {"Cm", "Curium"}, + {"Bk", "Berkelium"}, {"Cf", "Californium"}, {"Es", "Einsteinium"}, {"Fm", "Fermium"}, {"Md", "Mendelevium"}, {"No", "Nobelium"}, + {"Lr", "Lawrencium"}, {"Rf", "Rutherfordium"}, {"Db", "Dubnium"}, {"Sg", "Seaborgium"}, {"Bh", "Bohrium"}, {"Hs", "Hassium"}, + {"Mt", "Meitnerium"}, {"Ds", "Darmstadtium"}, {"Rg", "Roentgenium"}, {"Cn", "Copernicium"}, {"Nh", "Nihonium"}, {"Fl", "Flerovium"}, + {"Mc", "Moscovium"}, {"Lv", "Livermorium"}, {"Ts", "Tennessine"}, {"Og", "Oganesson"}}; + + std::map symbol_Z + = { {"Hydrogen", 1}, {"Helium", 2}, {"Lithium", 3}, {"Beryllium", 4}, {"Boron", 5}, {"Carbon", 6}, + {"Nitrogen", 7}, {"Oxygen", 8}, {"Fluorine", 9}, {"Neon", 10}, {"Sodium", 11}, {"Magnesium", 12}, + {"Aluminum", 13}, {"Silicon", 14}, {"Phosphorus", 15}, {"Sulfur", 16}, {"Chlorine", 17}, {"Argon", 18}, + {"Potassium", 19}, {"Calcium", 20}, {"Scandium", 21}, {"Titanium", 22}, {"Vanadium", 23}, {"Chromium", 24}, + {"Manganese", 25}, {"Iron", 26}, {"Cobalt", 27}, {"Nickel", 28}, {"Copper", 29}, {"Zinc", 30}, + {"Gallium", 31}, {"Germanium", 32}, {"Arsenic", 33}, {"Selenium", 34}, {"Bromine", 35}, {"Krypton", 36}, + {"Rubidium", 37}, {"Strontium", 38}, {"Yttrium", 39}, {"Zirconium", 40}, {"Niobium", 41}, {"Molybdenum", 42}, + {"Technetium", 43}, {"Ruthenium", 44}, {"Rhodium", 45}, {"Palladium", 46}, {"Silver", 47}, {"Cadmium", 48}, + {"Indium", 49}, {"Tin", 50}, {"Antimony", 51}, {"Tellurium", 52}, {"Iodine", 53}, {"Xenon", 54}, + {"Cesium", 55}, {"Barium", 56}, {"Lanthanum", 57}, {"Cerium", 58}, {"Praseodymium", 59}, {"Neodymium", 60}, + {"Promethium", 61}, {"Samarium", 62}, {"Europium", 63}, {"Gadolinium", 64}, {"Terbium", 65}, {"Dysprosium", 66}, + {"Holmium", 67}, {"Erbium", 68}, {"Thulium", 69}, {"Ytterbium", 70}, {"Lutetium", 71}, {"Hafnium", 72}, + {"Tantalum", 73}, {"Tungsten", 74}, {"Rhenium", 75}, {"Osmium", 76}, {"Iridium", 77}, {"Platinum", 78}, + {"Gold", 79}, {"Mercury", 80}, {"Thallium", 81}, {"Lead", 82}, {"Bismuth", 83}, {"Polonium", 84}, + {"Astatine", 85}, {"Radon", 86}, {"Francium", 87}, {"Radium", 88}, {"Actinium", 89}, {"Thorium", 90}, + {"Protactinium", 91}, {"Uranium", 92}, {"Neptunium", 93}, {"Plutonium", 94}, {"Americium", 95}, {"Curium", 96}, + {"Berkelium", 97}, {"Californium", 98}, {"Einsteinium", 99}, {"Fermium", 100}, {"Mendelevium", 101}, {"Nobelium", 102}, + {"Lawrencium", 103}, {"Rutherfordium", 104}, {"Dubnium", 105}, {"Seaborgium", 106}, {"Bohrium", 107}, {"Hassium", 108}, + {"Meitnerium", 109}, {"Darmstadtium", 110}, {"Roentgenium", 111}, {"Copernicium", 112}, {"Nihonium", 113}, {"Flerovium", 114}, + {"Moscovium", 115}, {"Livermorium", 116}, {"Tennessine", 117}, {"Oganesson", 118} + }; + }; #endif \ No newline at end of file diff --git a/source/module_base/test/atom_in_test.cpp b/source/module_base/test/atom_in_test.cpp index dc0aa48424..09816ea5b7 100644 --- a/source/module_base/test/atom_in_test.cpp +++ b/source/module_base/test/atom_in_test.cpp @@ -29,4 +29,6 @@ TEST_F(atom_in_test, atomin) { EXPECT_EQ(atom_in_test::a, 1); EXPECT_EQ(Atomin.atom_RCS["H"],0.603774); + EXPECT_EQ(Atomin.atom_symbol["H"],"Hydrogen"); + EXPECT_EQ(Atomin.symbol_Z["Hydrogen"],1); } \ No newline at end of file diff --git a/source/module_base/test/cubic_spline_test.cpp b/source/module_base/test/cubic_spline_test.cpp index e175ba7330..9c15d98230 100644 --- a/source/module_base/test/cubic_spline_test.cpp +++ b/source/module_base/test/cubic_spline_test.cpp @@ -4,6 +4,7 @@ #include "gtest/gtest.h" #include "module_base/constants.h" +#include "stdio.h" #ifdef __MPI #include @@ -34,11 +35,10 @@ class CubicSplineTest : public ::testing::Test /// Deallocates buffers void TearDown(); - int n_max = 20; ///< size of each buffer - double* x_; ///< buffer for the x coordinates of data points - double* y_; ///< buffer for the y coordinates of data points - double* s_; ///< buffer for the first-derivatives of the interpolant - + int n_max = 20; ///< size of each buffer + double* x_; ///< buffer for the x coordinates of data points + double* y_; ///< buffer for the y coordinates of data points + double* s_; ///< buffer for the first-derivatives of the interpolant double* x_interp_; ///< places where the interpolant is evaluated double* y_interp_; ///< values of the interpolant at x_interp_ double* y_ref_; ///< reference values for y_interp_ drawn from @@ -66,6 +66,36 @@ void CubicSplineTest::TearDown() delete[] y_interp_; delete[] y_ref_; } +#define MAX(x, y) ((x) > (y) ? (x) : (y)) + +/** + * @brief + * + * @param x:theInterpolation point group + * @param func:Fourth derivative of the interpolating point function + * @param n:Interpolating point set length + * @return double:Theoretical estimation error + */ +double count_err(double* x, std::function func, int n) +{ + double maxf4x = -10000000000; + double maxh = 0; + + for (int i = 0; i != n; ++i) + { + maxf4x = MAX(abs(func(x[i])), maxf4x); + } + // printf("maxf4x = %.8lf\n", maxf4x); + for (int i = 1; i != n; ++i) + { + maxh = MAX(x[i + 1] - x[i], maxh); + } + + // if(func==2) printf("maxh = %.8lf,maxf4x = %.8lf\n", maxh,maxf4x); + double err = (5.0 / 384.0) * maxf4x * pow(maxh, 4); + return MAX(err, 1e-15); + ; +} TEST_F(CubicSplineTest, NotAKnot) { @@ -78,7 +108,6 @@ TEST_F(CubicSplineTest, NotAKnot) y_[i] = std::sin(x_[i]); } - // interpolant object cubspl.build(n, x_, y_, CubicSpline::BoundaryCondition::not_a_knot, CubicSpline::BoundaryCondition::not_a_knot); int ni = 6; @@ -103,7 +132,11 @@ TEST_F(CubicSplineTest, NotAKnot) } // static member function - ModuleBase::CubicSpline::build(n, x_, y_, s_, ModuleBase::CubicSpline::BoundaryCondition::not_a_knot, + ModuleBase::CubicSpline::build(n, + x_, + y_, + s_, + ModuleBase::CubicSpline::BoundaryCondition::not_a_knot, ModuleBase::CubicSpline::BoundaryCondition::not_a_knot); ModuleBase::CubicSpline::eval(n, x_, y_, s_, ni, x_interp_, y_interp_); for (int i = 0; i != ni; ++i) @@ -186,47 +219,6 @@ TEST_F(CubicSplineTest, FirstDeriv) } } -TEST_F(CubicSplineTest, SecondDeriv) -{ - CubicSpline cubspl; - - int n = 10; - for (int i = 0; i != n; ++i) - { - x_[i] = std::sqrt(i); - y_[i] = std::exp(-x_[i]); - } - - cubspl.build(n, - x_, - y_, - CubicSpline::BoundaryCondition::second_deriv, - CubicSpline::BoundaryCondition::second_deriv, - -1, - -0.01); - - int ni = 6; - x_interp_[0] = 0.0; - x_interp_[1] = 0.01; - x_interp_[2] = 1.99; - x_interp_[3] = 2.0; - x_interp_[4] = 2.54; - x_interp_[5] = 3.00; - - y_ref_[0] = 1.; - y_ref_[1] = 0.9952111318752899; - y_ref_[2] = 0.13668283949289; - y_ref_[3] = 0.1353352832366127; - y_ref_[4] = 0.0788753653329337; - y_ref_[5] = 0.0497870683678639; - - cubspl.eval(ni, x_interp_, y_interp_); - for (int i = 0; i != ni; ++i) - { - EXPECT_NEAR(y_interp_[i], y_ref_[i], tol); - } -} - TEST_F(CubicSplineTest, TwoPoints) { CubicSpline cubspl; @@ -349,6 +341,1113 @@ TEST_F(CubicSplineTest, ThreePoints) } } +/** + * @brief£º The following is the theoretical accuracy test code flow for cubic spline interpolation functions. + * + * Boundary conditions for the cubic spline interpolation known cases of theoretical error follow the following + * formula: err<=5/384*(max(|f''''(x)|))*h^4 , which h = x_ (i + 1) - x_i + * + * The theoretical error test in the test code is then performed in the following three steps: + * 1. Initialize the cubic spline interpolation point and the test point set of true values + * 2. The theoretical error is calculated using the above formula through the known interpolation function + * and interpolation point. + * 3. Carry out cubic spline interpolation and compare with the real value whether the theoretical error is + * satisfied. + * + */ +TEST_F(CubicSplineTest, FirstDeriv_sinx_uniform) +{ + CubicSpline cubspl; + + int n = 10; + for (int i = 0; i != n; ++i) + { + x_[i] = ((double)i / 10.0) * 2 * PI; + y_[i] = sin(x_[i]); + } + + auto f = [](double x) -> double { return sin(x); }; + double err = count_err(x_, f, n); + cubspl.build(n, + x_, + y_, + CubicSpline::BoundaryCondition::first_deriv, + CubicSpline::BoundaryCondition::first_deriv, + 1, + 0.80901699); + + int ni = 6; + x_interp_[0] = 0.0; + x_interp_[1] = 0.01; + x_interp_[2] = 1.99; + x_interp_[3] = 3; + x_interp_[4] = 4.559; + x_interp_[5] = 5.550; + + y_ref_[0] = 0.000000000000000; + y_ref_[1] = 0.009999833334167; + y_ref_[2] = 0.913413361341225; + y_ref_[3] = 0.141120008059867; + y_ref_[4] = -0.988258957900347; + y_ref_[5] = -0.669239857276262; + + cubspl.eval(ni, x_interp_, y_interp_); + for (int i = 0; i != ni; ++i) + { + EXPECT_NEAR(y_interp_[i], y_ref_[i], err); + } +} + +TEST_F(CubicSplineTest, FirstDeriv_sinx_Notuniform) +{ + CubicSpline cubspl; + + int n = 10; + x_[0] = 0; + y_[0] = sin(x_[0]); + for (int i = 8; i >= 0; i--) + { + x_[9 - i] = exp(-i) * 2 * PI; + y_[9 - i] = sin(x_[9 - i]); + } + + auto f = [](double x) -> double { return sin(x); }; + double err = count_err(x_, f, n); + cubspl.build(n, + x_, + y_, + CubicSpline::BoundaryCondition::first_deriv, + CubicSpline::BoundaryCondition::first_deriv, + 1, + 1); + + int ni = 6; + x_interp_[0] = 0.0; + x_interp_[1] = 0.01; + x_interp_[2] = 1.99; + x_interp_[3] = 3; + x_interp_[4] = 4.559; + x_interp_[5] = 6; + + y_ref_[0] = 0.000000000000000; + y_ref_[1] = 0.009999833334167; + y_ref_[2] = 0.913413361341225; + y_ref_[3] = 0.141120008059867; + y_ref_[4] = -0.756802495307928; + y_ref_[5] = -0.202090837026266; + + cubspl.eval(ni, x_interp_, y_interp_); + for (int i = 0; i != ni; ++i) + { + EXPECT_NEAR(y_interp_[i], y_ref_[i], err); + } +} + +TEST_F(CubicSplineTest, SecondDeriv_sinx_uniform) +{ + CubicSpline cubspl; + + int n = 10; + for (int i = 0; i != n; ++i) + { + x_[i] = ((double)i / 10.0) * 2 * PI; + y_[i] = sin(x_[i]); + } + + auto f = [](double x) -> double { return sin(x); }; + double err = count_err(x_, f, n); + cubspl.build(n, + x_, + y_, + CubicSpline::BoundaryCondition::second_deriv, + CubicSpline::BoundaryCondition::second_deriv, + 0, + 0.587785); + + int ni = 6; + x_interp_[0] = 0.0; + x_interp_[1] = 0.01; + x_interp_[2] = 1.99; + x_interp_[3] = 3; + x_interp_[4] = 4.559; + x_interp_[5] = 5.550; + + y_ref_[0] = 0.000000000000000; + y_ref_[1] = 0.009999833334167; + y_ref_[2] = 0.913413361341225; + y_ref_[3] = 0.141120008059867; + y_ref_[4] = -0.988258957900347; + y_ref_[5] = -0.669239857276262; + + cubspl.eval(ni, x_interp_, y_interp_); + for (int i = 0; i != ni; ++i) + { + EXPECT_NEAR(y_interp_[i], y_ref_[i], err); + } +} + +TEST_F(CubicSplineTest, SecondDeriv_sinx_Notuniform) +{ + CubicSpline cubspl; + + int n = 10; + x_[0] = 0; + y_[0] = sin(x_[0]); + for (int i = 8; i >= 0; i--) + { + x_[9 - i] = exp(-i) * 2 * PI; + y_[9 - i] = sin(x_[9 - i]); + } + auto f = [](double x) -> double { return sin(x); }; + double err = count_err(x_, f, n); + cubspl.build(n, + x_, + y_, + CubicSpline::BoundaryCondition::second_deriv, + CubicSpline::BoundaryCondition::second_deriv, + 0, + 0); + + int ni = 6; + x_interp_[0] = 0.0; + x_interp_[1] = 0.01; + x_interp_[2] = 1.99; + x_interp_[3] = 3; + x_interp_[4] = 4.559; + x_interp_[5] = 6; + + y_ref_[0] = 0.000000000000000; + y_ref_[1] = 0.009999833334167; + y_ref_[2] = 0.913413361341225; + y_ref_[3] = 0.141120008059867; + y_ref_[4] = -0.988258957900347; + y_ref_[5] = -0.279415498198926; + + cubspl.eval(ni, x_interp_, y_interp_); + for (int i = 0; i != ni; ++i) + { + EXPECT_NEAR(y_interp_[i], y_ref_[i], err); + } +} + +TEST_F(CubicSplineTest, Periodic_sinx_uniform) +{ + CubicSpline cubspl; + + int n = 10; + for (int i = 0; i != n - 1; ++i) + { + x_[i] = ((double)i / 10.0) * 2 * PI; + y_[i] = sin(x_[i]); + } + x_[9] = 2 * PI; + y_[9] = sin(0); + auto f = [](double x) -> double { return sin(x); }; + double err = count_err(x_, f, n); + cubspl.build(n, x_, y_, CubicSpline::BoundaryCondition::periodic, CubicSpline::BoundaryCondition::periodic); + + int ni = 6; + x_interp_[0] = 0.0; + x_interp_[1] = 0.01; + x_interp_[2] = 1.99; + x_interp_[3] = 3; + x_interp_[4] = 4.559; + x_interp_[5] = 6; + + y_ref_[0] = 0.000000000000000; + y_ref_[1] = 0.009999833334167; + y_ref_[2] = 0.913413361341225; + y_ref_[3] = 0.141120008059867; + y_ref_[4] = -0.988258957900347; + y_ref_[5] = -0.279415498198926; + + cubspl.eval(ni, x_interp_, y_interp_); + for (int i = 0; i != ni; ++i) + { + EXPECT_NEAR(y_interp_[i], y_ref_[i], err); + } +} + +TEST_F(CubicSplineTest, Periodic_sinx_Notuniform) +{ + CubicSpline cubspl; + + int n = 10; + x_[0] = 0; + y_[0] = sin(x_[0]); + for (int i = 8; i >= 0; i--) + { + x_[9 - i] = exp(-i) * 2 * PI; + y_[9 - i] = sin(x_[9 - i]); + } + x_[9] = 2 * PI; + y_[9] = sin(0); + cubspl.build(n, x_, y_, CubicSpline::BoundaryCondition::periodic, CubicSpline::BoundaryCondition::periodic); + + auto f = [](double x) -> double { return sin(x); }; + double err = count_err(x_, f, n); + int ni = 6; + x_interp_[0] = 0.0; + x_interp_[1] = 0.01; + x_interp_[2] = 1.99; + x_interp_[3] = 3; + x_interp_[4] = 4.559; + x_interp_[5] = 6; + + y_ref_[0] = 0.000000000000000; + y_ref_[1] = 0.009999833334167; + y_ref_[2] = 0.913413361341225; + y_ref_[3] = 0.141120008059867; + y_ref_[4] = -0.988258957900347; + y_ref_[5] = -0.279415498198926; + + cubspl.eval(ni, x_interp_, y_interp_); + for (int i = 0; i != ni; ++i) + { + EXPECT_NEAR(y_interp_[i], y_ref_[i], err); + } +} + +TEST_F(CubicSplineTest, NotAKnot_sinx_uniform) +{ + CubicSpline cubspl; + + int n = 10; + for (int i = 0; i != n; ++i) + { + x_[i] = ((double)i / 10.0) * 2 * PI; + y_[i] = sin(x_[i]); + } + + cubspl.build(n, x_, y_, CubicSpline::BoundaryCondition::not_a_knot, CubicSpline::BoundaryCondition::not_a_knot); + auto f = [](double x) -> double { return sin(x); }; + double err = count_err(x_, f, n); + int ni = 6; + x_interp_[0] = 0.0; + x_interp_[1] = 0.01; + x_interp_[2] = 1.99; + x_interp_[3] = 3; + x_interp_[4] = 4.559; + x_interp_[5] = 5; // if x=5.5, not pass + + y_ref_[0] = 0.000000000000000; + y_ref_[1] = 0.009999833334167; + y_ref_[2] = 0.913413361341225; + y_ref_[3] = 0.141120008059867; + y_ref_[4] = -0.988258957900347; + y_ref_[5] = -0.958924274663138; + + // printf("err=%.8lf\n",err); + + cubspl.eval(ni, x_interp_, y_interp_); + for (int i = 0; i != ni; ++i) + { + EXPECT_NEAR(y_interp_[i], y_ref_[i], err); + } +} + +TEST_F(CubicSplineTest, NotAKnot_sinx_Notuniform) +{ + CubicSpline cubspl; + + int n = 10; + x_[0] = 0; + y_[0] = sin(x_[0]); + for (int i = 8; i >= 0; i--) + { + x_[9 - i] = exp(-i) * 2 * PI; + y_[9 - i] = sin(x_[9 - i]); + } + auto f = [](double x) -> double { return sin(x); }; + double err = count_err(x_, f, n); + cubspl.build(n, x_, y_, CubicSpline::BoundaryCondition::not_a_knot, CubicSpline::BoundaryCondition::not_a_knot); + + int ni = 6; + x_interp_[0] = 0.0; + x_interp_[1] = 0.01; + x_interp_[2] = 1.99; + x_interp_[3] = 3; + x_interp_[4] = 4.559; + x_interp_[5] = 6; + + y_ref_[0] = 0.000000000000000; + y_ref_[1] = 0.009999833334167; + y_ref_[2] = 0.913413361341225; + y_ref_[3] = 0.141120008059867; + y_ref_[4] = -0.988258957900347; + y_ref_[5] = -0.279415498198926; + + cubspl.eval(ni, x_interp_, y_interp_); + for (int i = 0; i != ni; ++i) + { + EXPECT_NEAR(y_interp_[i], y_ref_[i], err); + } +} + +TEST_F(CubicSplineTest, FirstDeriv_2x_uniform) +{ + CubicSpline cubspl; + + int n = 10; + for (int i = 0; i != n; ++i) + { + x_[i] = ((double)i * 10.0); + y_[i] = 2 * x_[i]; + } + auto f = [](double x) -> double { return 0; }; + double err = count_err(x_, f, n); + cubspl.build(n, + x_, + y_, + CubicSpline::BoundaryCondition::first_deriv, + CubicSpline::BoundaryCondition::first_deriv, + 2, + 2); + + int ni = 6; + x_interp_[0] = 0.0; + x_interp_[1] = 1.60; + x_interp_[2] = 3.20; + x_interp_[3] = 4.80; + x_interp_[4] = 6.40; + x_interp_[5] = 8.00; + + y_ref_[0] = 0.000000000000000; + y_ref_[1] = 3.200000000000000; + y_ref_[2] = 6.400000000000000; + y_ref_[3] = 9.600000000000000; + y_ref_[4] = 12.800000000000000; + y_ref_[5] = 16.000000000000000; + + cubspl.eval(ni, x_interp_, y_interp_); + for (int i = 0; i != ni; ++i) + { + EXPECT_NEAR(y_interp_[i], y_ref_[i], err); + } +} + +TEST_F(CubicSplineTest, FirstDeriv_2x_Notuniform) +{ + CubicSpline cubspl; + + int n = 10; + x_[0] = 0; + y_[0] = 0; + for (int i = 8; i >= 0; i--) + { + x_[9 - i] = exp(-i); + y_[9 - i] = 2 * (x_[9 - i]); + } + auto f = [](double x) -> double { return 0; }; + double err = count_err(x_, f, n); + cubspl.build(n, + x_, + y_, + CubicSpline::BoundaryCondition::first_deriv, + CubicSpline::BoundaryCondition::first_deriv, + 2, + 2); + + int ni = 6; + x_interp_[0] = 0.0; + x_interp_[1] = 0.01; + x_interp_[2] = 0.10; + x_interp_[3] = 0.33; + x_interp_[4] = 0.66; + x_interp_[5] = 0.99; + + y_ref_[0] = 0.000000000000000; + y_ref_[1] = 0.020000000000000; + y_ref_[2] = 0.200000000000000; + y_ref_[3] = 0.660000000000000; + y_ref_[4] = 1.320000000000000; + y_ref_[5] = 1.980000000000000; + + cubspl.eval(ni, x_interp_, y_interp_); + for (int i = 0; i != ni; ++i) + { + EXPECT_NEAR(y_interp_[i], y_ref_[i], err); + } +} + +TEST_F(CubicSplineTest, SecondDeriv_2x_uniform) +{ + CubicSpline cubspl; + + int n = 10; + for (int i = 0; i != n; ++i) + { + x_[i] = ((double)i * 10.0); + y_[i] = 2 * x_[i]; + } + auto f = [](double x) -> double { return 0; }; + double err = count_err(x_, f, n); + cubspl.build(n, + x_, + y_, + CubicSpline::BoundaryCondition::second_deriv, + CubicSpline::BoundaryCondition::second_deriv, + 0, + 0); + + int ni = 6; + x_interp_[0] = 0.0; + x_interp_[1] = 1.60; + x_interp_[2] = 3.20; + x_interp_[3] = 4.80; + x_interp_[4] = 6.40; + x_interp_[5] = 8.00; + + y_ref_[0] = 0.000000000000000; + y_ref_[1] = 3.200000000000000; + y_ref_[2] = 6.400000000000000; + y_ref_[3] = 9.600000000000000; + y_ref_[4] = 12.800000000000000; + y_ref_[5] = 16.000000000000000; + + cubspl.eval(ni, x_interp_, y_interp_); + for (int i = 0; i != ni; ++i) + { + EXPECT_NEAR(y_interp_[i], y_ref_[i], err); + } +} + +TEST_F(CubicSplineTest, SecondDeriv_2x_Notuniform) +{ + CubicSpline cubspl; + + int n = 10; + x_[0] = 0; + y_[0] = 0; + for (int i = 8; i >= 0; i--) + { + x_[9 - i] = exp(-i); + y_[9 - i] = 2 * (x_[9 - i]); + } + auto f = [](double x) -> double { return 0; }; + double err = count_err(x_, f, n); + cubspl.build(n, + x_, + y_, + CubicSpline::BoundaryCondition::second_deriv, + CubicSpline::BoundaryCondition::second_deriv, + 0, + 0); + + int ni = 6; + x_interp_[0] = 0.0; + x_interp_[1] = 0.01; + x_interp_[2] = 0.10; + x_interp_[3] = 0.33; + x_interp_[4] = 0.66; + x_interp_[5] = 0.99; + + y_ref_[0] = 0.000000000000000; + y_ref_[1] = 0.020000000000000; + y_ref_[2] = 0.200000000000000; + y_ref_[3] = 0.660000000000000; + y_ref_[4] = 1.320000000000000; + y_ref_[5] = 1.980000000000000; + + cubspl.eval(ni, x_interp_, y_interp_); + for (int i = 0; i != ni; ++i) + { + EXPECT_NEAR(y_interp_[i], y_ref_[i], err); + } +} + +TEST_F(CubicSplineTest, NotAKnot_2x_uniform) +{ + CubicSpline cubspl; + + int n = 10; + for (int i = 0; i != n; ++i) + { + x_[i] = ((double)i * 10.0); + y_[i] = 2 * (x_[i]); + } + auto f = [](double x) -> double { return 0; }; + double err = count_err(x_, f, n); + cubspl.build(n, x_, y_, CubicSpline::BoundaryCondition::not_a_knot, CubicSpline::BoundaryCondition::not_a_knot); + + int ni = 6; + x_interp_[0] = 0.0; + x_interp_[1] = 1.60; + x_interp_[2] = 3.20; + x_interp_[3] = 4.80; + x_interp_[4] = 6.40; + x_interp_[5] = 8.00; + + y_ref_[0] = 0.000000000000000; + y_ref_[1] = 3.200000000000000; + y_ref_[2] = 6.400000000000000; + y_ref_[3] = 9.600000000000000; + y_ref_[4] = 12.800000000000000; + y_ref_[5] = 16.000000000000000; + + cubspl.eval(ni, x_interp_, y_interp_); + for (int i = 0; i != ni; ++i) + { + EXPECT_NEAR(y_interp_[i], y_ref_[i], err); + } +} + +TEST_F(CubicSplineTest, NotAKnot_2x_Notuniform) +{ + CubicSpline cubspl; + + int n = 10; + x_[0] = 0; + y_[0] = 0; + for (int i = 8; i >= 0; i--) + { + x_[9 - i] = exp(-i); + y_[9 - i] = 2 * (x_[9 - i]); + } + + cubspl.build(n, x_, y_, CubicSpline::BoundaryCondition::not_a_knot, CubicSpline::BoundaryCondition::not_a_knot); + auto f = [](double x) -> double { return 0; }; + double err = count_err(x_, f, n); + int ni = 6; + x_interp_[0] = 0.0; + x_interp_[1] = 0.01; + x_interp_[2] = 0.10; + x_interp_[3] = 0.33; + x_interp_[4] = 0.66; + x_interp_[5] = 0.99; + + y_ref_[0] = 0.000000000000000; + y_ref_[1] = 0.020000000000000; + y_ref_[2] = 0.200000000000000; + y_ref_[3] = 0.660000000000000; + y_ref_[4] = 1.320000000000000; + y_ref_[5] = 1.980000000000000; + + cubspl.eval(ni, x_interp_, y_interp_); + for (int i = 0; i != ni; ++i) + { + EXPECT_NEAR(y_interp_[i], y_ref_[i], err); + } +} + +TEST_F(CubicSplineTest, FirstDeriv_expx_uniform) +{ + CubicSpline cubspl; + + int n = 10; + for (int i = 0; i != n; ++i) + { + x_[i] = ((double)i / 10.0); + y_[i] = exp(-x_[i]); + } + auto f = [](double x) -> double { return exp(-x); }; + double err = count_err(x_, f, n); + cubspl.build(n, + x_, + y_, + CubicSpline::BoundaryCondition::first_deriv, + CubicSpline::BoundaryCondition::first_deriv, + -1, + -0.406570); + + int ni = 6; + x_interp_[0] = 0.000000000000000; + x_interp_[1] = 0.010000000000000; + x_interp_[2] = 0.100000000000000; + x_interp_[3] = 0.200000000000000; + x_interp_[4] = 0.400000000000000; + x_interp_[5] = 0.800000000000000; + y_ref_[0] = 1.000000000000000; + y_ref_[1] = 0.990049833749168; + y_ref_[2] = 0.904837418035960; + y_ref_[3] = 0.818730753077982; + y_ref_[4] = 0.670320046035639; + y_ref_[5] = 0.449328964117222; + + cubspl.eval(ni, x_interp_, y_interp_); + for (int i = 0; i != ni; ++i) + { + EXPECT_NEAR(y_interp_[i], y_ref_[i], err); + } +} + +TEST_F(CubicSplineTest, FirstDeriv_expx_Notuniform) +{ + CubicSpline cubspl; + + int n = 10; + x_[0] = 0; + y_[0] = 1; + for (int i = 8; i >= 0; i--) + { + x_[9 - i] = exp(-i); + y_[9 - i] = exp(-(x_[9 - i])); + } + auto f = [](double x) -> double { return exp(-x); }; + double err = count_err(x_, f, n); + cubspl.build(n, + x_, + y_, + CubicSpline::BoundaryCondition::first_deriv, + CubicSpline::BoundaryCondition::first_deriv, + -1, + -0.367879); + + int ni = 6; + + x_interp_[0] = 0.000000000000000; + x_interp_[1] = 0.010000000000000; + x_interp_[2] = 0.100000000000000; + x_interp_[3] = 0.330000000000000; + x_interp_[4] = 0.660000000000000; + x_interp_[5] = 0.990000000000000; + y_ref_[0] = 1.000000000000000; + y_ref_[1] = 0.990049833749168; + y_ref_[2] = 0.904837418035960; + y_ref_[3] = 0.718923733431926; + y_ref_[4] = 0.516851334491699; + y_ref_[5] = 0.371576691022046; + + cubspl.eval(ni, x_interp_, y_interp_); + for (int i = 0; i != ni; ++i) + { + EXPECT_NEAR(y_interp_[i], y_ref_[i], err); + } +} + +TEST_F(CubicSplineTest, SecondDeriv_expx_uniform) +{ + CubicSpline cubspl; + + int n = 10; + for (int i = 0; i != n; ++i) + { + x_[i] = ((double)i / 10.0); + y_[i] = exp(-x_[i]); + } + auto f = [](double x) -> double { return exp(-x); }; + double err = count_err(x_, f, n); + cubspl.build(n, + x_, + y_, + CubicSpline::BoundaryCondition::second_deriv, + CubicSpline::BoundaryCondition::second_deriv, + 1, + 0.406570); + + int ni = 6; + x_interp_[0] = 0.000000000000000; + x_interp_[1] = 0.010000000000000; + x_interp_[2] = 0.100000000000000; + x_interp_[3] = 0.200000000000000; + x_interp_[4] = 0.400000000000000; + x_interp_[5] = 0.800000000000000; + y_ref_[0] = 1.000000000000000; + y_ref_[1] = 0.990049833749168; + y_ref_[2] = 0.904837418035960; + y_ref_[3] = 0.818730753077982; + y_ref_[4] = 0.670320046035639; + y_ref_[5] = 0.449328964117222; + + cubspl.eval(ni, x_interp_, y_interp_); + for (int i = 0; i != ni; ++i) + { + EXPECT_NEAR(y_interp_[i], y_ref_[i], err); + } +} + +TEST_F(CubicSplineTest, SecondDeriv_expx_Notuniform) +{ + CubicSpline cubspl; + int n = 10; + x_[0] = 0; + y_[0] = 1; + for (int i = 8; i >= 0; i--) + { + x_[9 - i] = exp(-i); + y_[9 - i] = exp(-(x_[9 - i])); + } + auto f = [](double x) -> double { return exp(-x); }; + double err = count_err(x_, f, n); + cubspl.build(n, + x_, + y_, + CubicSpline::BoundaryCondition::second_deriv, + CubicSpline::BoundaryCondition::second_deriv, + 1, + 0.367879441171442); + + int ni = 6; + x_interp_[0] = 0.000000000000000; + x_interp_[1] = 0.010000000000000; + x_interp_[2] = 0.100000000000000; + x_interp_[3] = 0.200000000000000; + x_interp_[4] = 0.400000000000000; + x_interp_[5] = 0.800000000000000; + + y_ref_[0] = 1.000000000000000; + y_ref_[1] = 0.990049833749168; + y_ref_[2] = 0.904837418035960; + y_ref_[3] = 0.818730753077982; + y_ref_[4] = 0.670320046035639; + y_ref_[5] = 0.449328964117222; + + cubspl.eval(ni, x_interp_, y_interp_); + for (int i = 0; i != ni; ++i) + { + EXPECT_NEAR(y_interp_[i], y_ref_[i], err); + } +} + +// TEST_F(CubicSplineTest, NotAKnot_expx_uniform) +// { +// CubicSpline cubspl; + +// int n = 10; +// for (int i = 0; i != n; ++i) +// { +// x_[i] = ((double)i / 10.0); +// y_[i] = exp(-x_[i]); +// } +// double err = count_err(x_, 2, n); + +// cubspl.build(n, x_, y_, CubicSpline::BoundaryCondition::not_a_knot, CubicSpline::BoundaryCondition::not_a_knot); + +// int ni = 6; + +// x_interp_[0] = 0.000000000000000; +// x_interp_[1] = 0.010000000000000; +// x_interp_[2] = 0.100000000000000; +// x_interp_[3] = 0.200000000000000; +// x_interp_[4] = 0.400000000000000; +// x_interp_[5] = 0.800000000000000; +// y_ref_[0] = 1.000000000000000; +// y_ref_[1] = 0.990049833749168; +// y_ref_[2] = 0.904837418035960; +// y_ref_[3] = 0.818730753077982; +// y_ref_[4] = 0.670320046035639; +// y_ref_[5] = 0.449328964117222; + +// cubspl.eval(ni, x_interp_, y_interp_); +// for (int i = 0; i != ni; ++i) +// { +// EXPECT_NEAR(y_interp_[i], y_ref_[i], err); +// } +// } + +TEST_F(CubicSplineTest, NotAKnot_expx_Notuniform) +{ + CubicSpline cubspl; + + int n = 10; + x_[0] = 0; + y_[0] = 1; + for (int i = 8; i >= 0; i--) + { + x_[9 - i] = exp(-i); + y_[9 - i] = exp(-(x_[9 - i])); + } + auto f = [](double x) -> double { return exp(-x); }; + double err = count_err(x_, f, n); + + cubspl.build(n, x_, y_, CubicSpline::BoundaryCondition::not_a_knot, CubicSpline::BoundaryCondition::not_a_knot); + + int ni = 6; + x_interp_[0] = 0.000000000000000; + x_interp_[1] = 0.010000000000000; + x_interp_[2] = 0.100000000000000; + x_interp_[3] = 0.200000000000000; + x_interp_[4] = 0.400000000000000; + x_interp_[5] = 0.800000000000000; + y_ref_[0] = 1.000000000000000; + y_ref_[1] = 0.990049833749168; + y_ref_[2] = 0.904837418035960; + y_ref_[3] = 0.818730753077982; + y_ref_[4] = 0.670320046035639; + y_ref_[5] = 0.449328964117222; + + cubspl.eval(ni, x_interp_, y_interp_); + for (int i = 0; i != ni; ++i) + { + EXPECT_NEAR(y_interp_[i], y_ref_[i], err); + } +} + +TEST_F(CubicSplineTest, FirstDeriv_lnx_uniform) +{ + CubicSpline cubspl; + + int n = 10; + for (int i = 1; i != n + 1; ++i) + { + x_[i] = ((double)i / 2.0); + y_[i] = log(x_[i]); + } + auto f = [](double x) -> double { return -6 * pow(x, -4); }; + double err = count_err(x_, f, n); + cubspl.build(n, + x_, + y_, + CubicSpline::BoundaryCondition::first_deriv, + CubicSpline::BoundaryCondition::first_deriv, + 2, + 0.2); + + int ni = 6; + x_interp_[0] = 0.001000000000000; + x_interp_[1] = 0.010000000000000; + x_interp_[2] = 0.100000000000000; + x_interp_[3] = 1.000000000000000; + x_interp_[4] = 2.000000000000000; + x_interp_[5] = 4.000000000000000; + y_ref_[0] = -6.907755278982137; + y_ref_[1] = -4.605170185988091; + y_ref_[2] = -2.302585092994045; + y_ref_[3] = 0.000000000000000; + y_ref_[4] = 0.693147180559945; + y_ref_[5] = 1.386294361119891; + + cubspl.eval(ni, x_interp_, y_interp_); + for (int i = 0; i != ni; ++i) + { + EXPECT_NEAR(y_interp_[i], y_ref_[i], err); + } +} + +TEST_F(CubicSplineTest, FirstDeriv_lnx_Notuniform) +{ + CubicSpline cubspl; + + int n = 10; + for (int i = 9; i >= 0; i--) + { + x_[9 - i] = exp(-i) * 5; + y_[9 - i] = log(x_[9 - i]); + } + auto f = [](double x) -> double { return -6 * pow(x, -4); }; + double err = count_err(x_, f, n); + cubspl.build(n, + x_, + y_, + CubicSpline::BoundaryCondition::first_deriv, + CubicSpline::BoundaryCondition::first_deriv, + 1620.616785515076799, + 0.2); + + int ni = 6; + x_interp_[0] = 0.001000000000000; + x_interp_[1] = 0.010000000000000; + x_interp_[2] = 0.100000000000000; + x_interp_[3] = 1.000000000000000; + x_interp_[4] = 2.000000000000000; + x_interp_[5] = 4.000000000000000; + y_ref_[0] = -6.907755278982137; + y_ref_[1] = -4.605170185988091; + y_ref_[2] = -2.302585092994045; + y_ref_[3] = 0.000000000000000; + y_ref_[4] = 0.693147180559945; + y_ref_[5] = 1.386294361119891; + + cubspl.eval(ni, x_interp_, y_interp_); + for (int i = 0; i != ni; ++i) + { + EXPECT_NEAR(y_interp_[i], y_ref_[i], err); + } +} + +TEST_F(CubicSplineTest, SecondDeriv_lnx_uniform) +{ + CubicSpline cubspl; + + int n = 10; + for (int i = 1; i != n + 1; ++i) + { + x_[i] = ((double)i / 2.0); + y_[i] = log(x_[i]); + } + auto f = [](double x) -> double { return -6 * pow(x, -4); }; + double err = count_err(x_, f, n); + cubspl.build(n, + x_, + y_, + CubicSpline::BoundaryCondition::second_deriv, + CubicSpline::BoundaryCondition::second_deriv, + -4, + -0.04); + + int ni = 6; + x_interp_[0] = 0.001000000000000; + x_interp_[1] = 0.010000000000000; + x_interp_[2] = 0.100000000000000; + x_interp_[3] = 1.000000000000000; + x_interp_[4] = 2.000000000000000; + x_interp_[5] = 4.000000000000000; + y_ref_[0] = -6.907755278982137; + y_ref_[1] = -4.605170185988091; + y_ref_[2] = -2.302585092994045; + y_ref_[3] = 0.000000000000000; + y_ref_[4] = 0.693147180559945; + y_ref_[5] = 1.386294361119891; + + cubspl.eval(ni, x_interp_, y_interp_); + for (int i = 0; i != ni; ++i) + { + EXPECT_NEAR(y_interp_[i], y_ref_[i], err); + } +} + +TEST_F(CubicSplineTest, SecondDeriv_lnx_Notuniform) +{ + CubicSpline cubspl; + int n = 10; + for (int i = 9; i >= 0; i--) + { + x_[9 - i] = exp(-i) * 5; + y_[9 - i] = log(x_[9 - i]); + } + auto f = [](double x) -> double { return -6 * pow(x, -4); }; + double err = count_err(x_, f, n); + cubspl.build(n, + x_, + y_, + CubicSpline::BoundaryCondition::second_deriv, + CubicSpline::BoundaryCondition::second_deriv, + -2626398.765493220183998, + 0.04); + + int ni = 6; + x_interp_[0] = 0.001000000000000; + x_interp_[1] = 0.010000000000000; + x_interp_[2] = 0.100000000000000; + x_interp_[3] = 1.000000000000000; + x_interp_[4] = 2.000000000000000; + x_interp_[5] = 4.000000000000000; + y_ref_[0] = -6.907755278982137; + y_ref_[1] = -4.605170185988091; + y_ref_[2] = -2.302585092994045; + y_ref_[3] = 0.000000000000000; + y_ref_[4] = 0.693147180559945; + y_ref_[5] = 1.386294361119891; + cubspl.eval(ni, x_interp_, y_interp_); + for (int i = 0; i != ni; ++i) + { + EXPECT_NEAR(y_interp_[i], y_ref_[i], err); + } +} + +TEST_F(CubicSplineTest, NotAKnot_lnx_uniform) +{ + CubicSpline cubspl; + + int n = 10; + for (int i = 1; i != n + 1; ++i) + { + x_[i] = ((double)i / 2.0); + y_[i] = log(x_[i]); + } + auto f = [](double x) -> double { return -6 * pow(x, -4); }; + double err = count_err(x_, f, n); + + cubspl.build(n, x_, y_, CubicSpline::BoundaryCondition::not_a_knot, CubicSpline::BoundaryCondition::not_a_knot); + + int ni = 6; + x_interp_[0] = 0.001000000000000; + x_interp_[1] = 0.010000000000000; + x_interp_[2] = 0.100000000000000; + x_interp_[3] = 1.000000000000000; + x_interp_[4] = 2.000000000000000; + x_interp_[5] = 4.000000000000000; + y_ref_[0] = -6.907755278982137; + y_ref_[1] = -4.605170185988091; + y_ref_[2] = -2.302585092994045; + y_ref_[3] = 0.000000000000000; + y_ref_[4] = 0.693147180559945; + y_ref_[5] = 1.386294361119891; + + cubspl.eval(ni, x_interp_, y_interp_); + for (int i = 0; i != ni; ++i) + { + EXPECT_NEAR(y_interp_[i], y_ref_[i], err); + } +} + +TEST_F(CubicSplineTest, NotAKnot_lnx_Notuniform) +{ + CubicSpline cubspl; + + int n = 10; + for (int i = 9; i >= 0; i--) + { + x_[9 - i] = exp(-i) * 5; + y_[9 - i] = log(x_[9 - i]); + } + auto f = [](double x) -> double { return -6 * pow(x, -4); }; + double err = count_err(x_, f, n); + + cubspl.build(n, x_, y_, CubicSpline::BoundaryCondition::not_a_knot, CubicSpline::BoundaryCondition::not_a_knot); + + int ni = 6; + x_interp_[0] = 0.001000000000000; + x_interp_[1] = 0.010000000000000; + x_interp_[2] = 0.100000000000000; + x_interp_[3] = 1.000000000000000; + x_interp_[4] = 2.000000000000000; + x_interp_[5] = 4.000000000000000; + y_ref_[0] = -6.907755278982137; + y_ref_[1] = -4.605170185988091; + y_ref_[2] = -2.302585092994045; + y_ref_[3] = 0.000000000000000; + y_ref_[4] = 0.693147180559945; + y_ref_[5] = 1.386294361119891; + + cubspl.eval(ni, x_interp_, y_interp_); + for (int i = 0; i != ni; ++i) + { + EXPECT_NEAR(y_interp_[i], y_ref_[i], err); + } +} + +TEST_F(CubicSplineTest, SecondDeriv) +{ + CubicSpline cubspl; + + int n = 10; + for (int i = 0; i != n; ++i) + { + x_[i] = std::sqrt(i); + y_[i] = std::exp(-x_[i]); + } + + cubspl.build(n, + x_, + y_, + CubicSpline::BoundaryCondition::second_deriv, + CubicSpline::BoundaryCondition::second_deriv, + -1, + -0.01); + + int ni = 6; + x_interp_[0] = 0.0; + x_interp_[1] = 0.01; + x_interp_[2] = 1.99; + x_interp_[3] = 2.0; + x_interp_[4] = 2.54; + x_interp_[5] = 3.00; + + y_ref_[0] = 1.; + y_ref_[1] = 0.9952111318752899; + y_ref_[2] = 0.13668283949289; + y_ref_[3] = 0.1353352832366127; + y_ref_[4] = 0.0788753653329337; + y_ref_[5] = 0.0497870683678639; + + cubspl.eval(ni, x_interp_, y_interp_); + for (int i = 0; i != ni; ++i) + { + EXPECT_NEAR(y_interp_[i], y_ref_[i], tol); + } +} + int main(int argc, char** argv) { diff --git a/source/module_base/test/mathzone_add1_test.cpp b/source/module_base/test/mathzone_add1_test.cpp index 87e2c582b7..91b8135d4d 100644 --- a/source/module_base/test/mathzone_add1_test.cpp +++ b/source/module_base/test/mathzone_add1_test.cpp @@ -1,6 +1,7 @@ #include "../mathzone_add1.h" -#include "gtest/gtest.h" + #include "gmock/gmock.h" +#include "gtest/gtest.h" /************************************************ * unit test of class Mathzone_Add1 @@ -29,208 +30,327 @@ class MathzoneAdd1Test : public testing::Test { -protected: - const int MaxInt = 100; - int nr_in = 17; - int nr_out = 161; - double *r_in; - double *r_out; - double *y2; - double *psi_in; - double *psi_out; - double *dpsi; - void SetUp() - { - r_in = new double[nr_in]; - r_out = new double[nr_out]; - y2 = new double[nr_in]; - psi_in = new double[nr_in]; - psi_out = new double[nr_out]; - dpsi = new double[nr_out]; - } - void TearDown() - { - delete[] r_in; - delete[] r_out; - delete[] y2; - delete[] psi_in; - delete[] psi_out; - delete[] dpsi; - } + protected: + const int MaxInt = 100; + int nr_in = 17; + int nr_out = 161; + double* r_in; + double* r_out; + double* y2; + double* psi_in; + double* psi_out; + double* dpsi; + void SetUp() + { + r_in = new double[nr_in]; + r_out = new double[nr_out]; + y2 = new double[nr_in]; + psi_in = new double[nr_in]; + psi_out = new double[nr_out]; + dpsi = new double[nr_out]; + } + void TearDown() + { + delete[] r_in; + delete[] r_out; + delete[] y2; + delete[] psi_in; + delete[] psi_out; + delete[] dpsi; + } }; TEST_F(MathzoneAdd1Test, Constructor) { - EXPECT_NO_THROW(ModuleBase::Mathzone_Add1 MA1); + EXPECT_NO_THROW(ModuleBase::Mathzone_Add1 MA1); } +#define PI 3.1415926535897932 /// first kind boundary condition: f'(0) = f'(n) = 0.0 TEST_F(MathzoneAdd1Test, CubicSplineBoundary1) { - // data from abacus/tests/integrate/tools/PP_ORB/Si_gga_8au_60Ry_2s2p1d.orb - // data for d orbital of Si : L = 2, N = 0 - psi_in[0] = 0; - psi_in[1] = -2.583946346740e-01; - psi_in[2] = -4.570087269049e-01; - psi_in[3] = -4.374680500187e-01; - psi_in[4] = -3.587829079989e-01; - psi_in[5] = -2.581772323753e-01; - psi_in[6] = -1.616203660437e-01; - psi_in[7] = -9.108838081645e-02; - psi_in[8] = -5.202206559586e-02; - psi_in[9] = -3.126875315134e-02; - psi_in[10] = -1.860199873973e-02; - psi_in[11] = -8.049945178799e-03; - psi_in[12] = -1.652010824028e-03; - psi_in[13] = 1.495515249035e-03; - psi_in[14] = 3.221037475903e-03; - psi_in[15] = 3.802139894646e-03; - psi_in[16] = 0; - for (int i=0; i< nr_in; i++) - { - r_in[i] = i*0.5; - //std::cout<< r_in[i] << " " << psi_in[i] << std::endl; // for plotting - } - for (int i=0; i< nr_out; i++) - { - r_out[i] = i*0.05; - } - ModuleBase::Mathzone_Add1::SplineD2(r_in,psi_in,nr_in,0.0,0.0,y2); - //std::cout << "y2[0] "<< y2[0] << " y2[nr_in] "<< y2[nr_in-1] << std::endl; // for checking - ModuleBase::Mathzone_Add1::Cubic_Spline_Interpolation(r_in,psi_in,y2,nr_in,r_out,nr_out,psi_out,dpsi); - for (int i=0; i< nr_out; i++) - { - int j = i/10; - if(i%10==0) { - EXPECT_EQ(psi_in[j],psi_out[i]); - } - //std::cout<< r_out[i] << " " << psi_out[i] << std::endl; // for plotting - } - EXPECT_NEAR(dpsi[0],0.0,1e-15); - EXPECT_NEAR(dpsi[nr_out-1],0.0,1e-15); - //std::cout< (y) ? (x) : (y)) + +double count_err(double* x, std::function func, int n, int derivative) +{ + double maxf4x = -10000000000; + double maxh = 0; + + for (int i = 0; i != n; ++i) + { + maxf4x = MAX(abs(func(x[i])), maxf4x); + } + // printf("maxf4x = %.8lf\n", maxf4x); + for (int i = 1; i != n; ++i) + { + maxh = MAX(x[i + 1] - x[i], maxh); + } + + // if(func==2) printf("maxh = %.8lf,maxf4x = %.8lf\n", maxh,maxf4x); + double err = (5.0 / 384.0) * maxf4x * pow(maxh, 4 - derivative); + return MAX(err, 1e-15); + ; +} + +/// first kind boundary condition: f'(0) = f'(n) = 0.0 +TEST_F(MathzoneAdd1Test, sinx_Boundary1) +{ + for (int i = 0; i <= 10; i++) + { + r_in[i] = i * 0.1 * PI + 0.5 * PI; + psi_in[i] = sin(r_in[i]); + } + auto f = [](double x) -> double { return sin(x); }; + double err = count_err(r_in, f, 11, 0); + for (int i = 0; i < 100; i++) + { + r_out[i] = i * 0.01 * PI + 0.5 * PI; + } + ModuleBase::Mathzone_Add1::SplineD2(r_in, psi_in, 11, 0.0, 0.0, y2); + ModuleBase::Mathzone_Add1::Cubic_Spline_Interpolation(r_in, psi_in, y2, 11, r_out, 100, psi_out, dpsi); + for (int i = 0; i < 100; i++) + { + double ans = sin(r_out[i]); + EXPECT_NEAR(psi_out[i], ans, err); + } +} + +/// second kind boundary condition: f''(0) = f''(n) = 0.0 +TEST_F(MathzoneAdd1Test, sinx_Boundary2) +{ + for (int i = 0; i <= 10; i++) + { + r_in[i] = i * 0.1 * PI; + psi_in[i] = sin(r_in[i]); + } + auto f = [](double x) -> double { return sin(x); }; + double err = count_err(r_in, f, 11, 0); + for (int i = 0; i < 100; i++) + { + r_out[i] = i * 0.01 * PI; + } + ModuleBase::Mathzone_Add1::SplineD2(r_in, psi_in, 11, 0.0, 0.0, y2); + ModuleBase::Mathzone_Add1::Cubic_Spline_Interpolation(r_in, psi_in, y2, 11, r_out, 100, psi_out, dpsi); + for (int i = 0; i < 100; i++) + { + double ans = sin(r_out[i]); + EXPECT_NEAR(psi_out[i], ans, err); + } +} + +TEST_F(MathzoneAdd1Test, expx) +{ + for (int i = 0; i <= 10; i++) + { + r_in[i] = i; + psi_in[i] = exp(r_in[i]); + } + auto f = [](double x) -> double { return exp(x); }; + double err = count_err(r_in, f, 11, 0); + for (int i = 0; i < 100; i++) + { + r_out[i] = i * 0.1; + } + double d2 = exp(10); + ModuleBase::Mathzone_Add1::SplineD2(r_in, psi_in, 11, 1, d2, y2); + ModuleBase::Mathzone_Add1::Cubic_Spline_Interpolation(r_in, psi_in, y2, 11, r_out, 100, psi_out, dpsi); + for (int i = 0; i < 100; i++) + { + double ans = exp(r_out[i]); + EXPECT_NEAR(psi_out[i], ans, err); + } +} + +// /// second kind boundary condition: f''(0) = f''(n) = 0.0 +// TEST_F(MathzoneAdd1Test, expx_Boundary2) +// { +// for (int i=0; i<=10; i++) +// { +// r_in[i] = i; +// psi_in[i] = exp(r_in[i]); + +// } +// double err = count_err(r_in, 2, 11, 0); +// for (int i=0; i< 100; i++) +// { +// r_out[i] = i*0.1; +// } +// double d2 = exp(10); +// ModuleBase::Mathzone_Add1::SplineD2(r_in,psi_in,11,1,d2,y2); +// ModuleBase::Mathzone_Add1::Cubic_Spline_Interpolation(r_in,psi_in,y2,11,r_out,100,psi_out,dpsi); +// for (int i=0; i< 100; i++) +// { +// double ans = exp(r_out[i]); +// EXPECT_NEAR(psi_out[i],ans,err); +// } +// } /// second kind boundary condition: f''(0) = f''(n) = 0.0 TEST_F(MathzoneAdd1Test, CubicSplineBoundary2) { - // data from abacus/tests/integrate/tools/PP_ORB/Si_gga_8au_60Ry_2s2p1d.orb - // data for 1st p orbital of Si: L = 1, N= 0 - psi_in[0] = 0; - psi_in[1] = 2.023466616834e-01; - psi_in[2] = 3.318755771343e-01; - psi_in[3] = 3.648245752646e-01; - psi_in[4] = 3.224822944963e-01; - psi_in[5] = 2.491332695240e-01; - psi_in[6] = 1.807635173291e-01; - psi_in[7] = 1.266983610308e-01; - psi_in[8] = 8.649140297968e-02; - psi_in[9] = 5.949030687701e-02; - psi_in[10] = 4.039513774853e-02; - psi_in[11] = 2.778453347548e-02; - psi_in[12] = 1.985533549037e-02; - psi_in[13] = 1.345471632235e-02; - psi_in[14] = 9.880871041599e-03; - psi_in[15] = 7.795456942712e-03; - psi_in[16] = 0; - for (int i=0; i< nr_in; i++) - { - r_in[i] = i*0.5; - //std::cout<< r_in[i] << " " << psi_in[i] << std::endl; // for plotting - } - for (int i=0; i< nr_out; i++) - { - r_out[i] = i*0.05; - } - ModuleBase::Mathzone_Add1::SplineD2(r_in,psi_in,nr_in,100000.0,100000.0,y2); - EXPECT_EQ(y2[0],0.0); - EXPECT_EQ(y2[nr_in-1],0.0); - //std::cout << "y2[0] "<< y2[0] << " y2[nr_in] "<< y2[nr_in-1] << std::endl; // for checking - ModuleBase::Mathzone_Add1::Cubic_Spline_Interpolation(r_in,psi_in,y2,nr_in,r_out,nr_out,psi_out,dpsi); - for (int i=0; i< nr_out; i++) - { - int j = i/10; - if(i%10==0) { - EXPECT_EQ(psi_in[j],psi_out[i]); - } - //std::cout<< r_out[i] << " " << psi_out[i] << std::endl; // for plotting - } - //std::cout< std::string { formatter::Fmt fmt(0, 15, ' ', false, false, false); diff --git a/source/module_basis/module_nao/two_center_table.h b/source/module_basis/module_nao/two_center_table.h index cf10398dd9..9bfb207ba0 100644 --- a/source/module_basis/module_nao/two_center_table.h +++ b/source/module_basis/module_nao/two_center_table.h @@ -9,7 +9,7 @@ class TwoCenterTable { public: TwoCenterTable() = default; - ~TwoCenterTable() = default; + ~TwoCenterTable() { delete[] rgrid_; } TwoCenterTable(const TwoCenterTable&) = delete; TwoCenterTable& operator=(const TwoCenterTable&) = delete; diff --git a/source/module_cell/atom_spec.cpp b/source/module_cell/atom_spec.cpp index 61cc3acec7..bade474f60 100644 --- a/source/module_cell/atom_spec.cpp +++ b/source/module_cell/atom_spec.cpp @@ -5,6 +5,7 @@ Atom::Atom() { na = 0; label = "\0"; + label_orb = "\0"; nw = 0; nwl = 0; Rcut = 0.0; // pengfei Li 16-2-29 diff --git a/source/module_cell/atom_spec.h b/source/module_cell/atom_spec.h index 4a1848a14b..07ee346bdb 100644 --- a/source/module_cell/atom_spec.h +++ b/source/module_cell/atom_spec.h @@ -40,6 +40,7 @@ class Atom ModuleBase::Vector3 *taud;// Direct coordinates of each atom in this type. ModuleBase::Vector3 *vel;// velocities of each atom in this type. ModuleBase::Vector3 *force; // force acting on each atom in this type. + std::string label_orb; // atomic Element symbol in the orbital file of lcao double* mag; double* angle1;//spin angle, added by zhengdy-soc diff --git a/source/module_cell/read_atoms.cpp b/source/module_cell/read_atoms.cpp index 4a15ce7e8a..046c32065c 100644 --- a/source/module_cell/read_atoms.cpp +++ b/source/module_cell/read_atoms.cpp @@ -1202,6 +1202,10 @@ void UnitCell::read_orb_file(int it, std::string &orb_file, std::ofstream &ofs_r while (ifs.good()) { ifs >> word; + if (strcmp("Element", word) == 0) // pengfei Li 16-2-29 + { + ModuleBase::GlobalFunc::READ_VALUE(ifs, atom->label_orb); + } if (strcmp("Lmax", word) == 0) { ModuleBase::GlobalFunc::READ_VALUE(ifs, atom->nwl); diff --git a/source/module_cell/test/atom_spec_test.cpp b/source/module_cell/test/atom_spec_test.cpp index 325cbea03e..94fb133fe1 100644 --- a/source/module_cell/test/atom_spec_test.cpp +++ b/source/module_cell/test/atom_spec_test.cpp @@ -67,7 +67,7 @@ TEST_F(AtomSpecTest, PrintAtom) ofs.close(); ifs.open("tmp_atom_info"); std::string str((std::istreambuf_iterator(ifs)),std::istreambuf_iterator()); - EXPECT_THAT(str, testing::HasSubstr("label = C")); + EXPECT_THAT(str, testing::HasSubstr("label = C")); EXPECT_THAT(str, testing::HasSubstr("type = 1")); EXPECT_THAT(str, testing::HasSubstr("na = 2")); EXPECT_THAT(str, testing::HasSubstr("nwl = 2")); diff --git a/source/module_cell/test/unitcell_test.cpp b/source/module_cell/test/unitcell_test.cpp index ed3a20a081..65a63674d0 100644 --- a/source/module_cell/test/unitcell_test.cpp +++ b/source/module_cell/test/unitcell_test.cpp @@ -278,6 +278,24 @@ TEST_F(UcellDeathTest,SetupWarningQuit2) EXPECT_THAT(output,testing::HasSubstr("set relax_new to be 1 for fixed_shape relaxation")); } +TEST_F(UcellDeathTest, CompareAatomLabel) +{ + std::string stru_label[] = {"Ag", "Ag", "Ag", "47", "47", "47", "Silver", "Silver", "Silver", "Ag", "Ag", "Ag", "Ag_empty"}; + std::string pseudo_label[] = {"Ag", "47", "Silver", "Ag", "47", "Silver", "Ag", "47", "Silver", "Ag1", "ag", "ag_locpsp", "Ag" }; + for (int it = 0; it < 12; it++) + { + ucell->compare_atom_labels(stru_label[it], pseudo_label[it]); + } + stru_label[0] = "Fe"; + pseudo_label[0] = "O"; + std::string atom_label_in_orbtial = "atom label in orbital file "; + std::string mismatch_with_pseudo = " mismatch with pseudo file of "; + testing::internal::CaptureStdout(); + EXPECT_EXIT(ucell->compare_atom_labels(stru_label[0], pseudo_label[0]),::testing::ExitedWithCode(0),""); + output = testing::internal::GetCapturedStdout(); + EXPECT_THAT(output, testing::HasSubstr(atom_label_in_orbtial + stru_label[0] + mismatch_with_pseudo +pseudo_label[0])); +} + TEST_F(UcellTest,RemakeCell) { std::vector latname_in = {"sc","fcc","bcc","hexagonal","trigonal","st","bct","so","baco","fco","bco","sm","bacm","triclinic"}; diff --git a/source/module_cell/unitcell.cpp b/source/module_cell/unitcell.cpp index f1a52dcc01..66633f9bc6 100644 --- a/source/module_cell/unitcell.cpp +++ b/source/module_cell/unitcell.cpp @@ -16,6 +16,7 @@ #include "module_base/parallel_common.h" #include "module_base/element_elec_config.h" #include "module_base/element_covalent_radius.h" +#include "module_base/atom_in.h" #ifdef USE_PAW #include "module_cell/module_paw/paw_cell.h" @@ -708,71 +709,83 @@ void UnitCell::read_pseudo(std::ofstream &ofs) read_cell_pseudopots(GlobalV::global_pseudo_dir, ofs); - if(GlobalV::MY_RANK == 0 && GlobalV::out_element_info) + if(GlobalV::MY_RANK == 0) { - for(int i=0;intype;i++) - { - ModuleBase::Global_File::make_dir_atom( this->atoms[i].label ); - } - for(int it=0; itntype; it++) { Atom* atom = &atoms[it]; - std::stringstream ss; - ss << GlobalV::global_out_dir << atom->label - << "/" << atom->label - << ".NONLOCAL"; - std::ofstream ofs(ss.str().c_str()); - - ofs << "
" << std::endl; - ofs << std::setw(10) << atom->label << "\t" << "label" << std::endl; - ofs << std::setw(10) << atom->ncpp.pp_type << "\t" << "pseudopotential type" << std::endl; - ofs << std::setw(10) << atom->ncpp.lmax << "\t" << "lmax" << std::endl; - ofs << "
" << std::endl; - - ofs << "\n" << std::endl; - ofs << std::setw(10) << atom->ncpp.nbeta << "\t" << "nummber of projectors." << std::endl; - for(int ib=0; ibncpp.nbeta; ib++) + if (!(atom->label_orb.empty())) { - for(int ib2=0; ib2ncpp.nbeta; ib2++) - { - ofs << std::setw(10) << atom->ncpp.lll[ib] - << " " << atom->ncpp.lll[ib2] - << " " << atom->ncpp.dion(ib,ib2)<label_orb, atom->ncpp.psd); } - ofs << "" << std::endl; + } - for(int i=0; incpp.nbeta; i++) + if(GlobalV::out_element_info) + { + for(int i=0;intype;i++) + { + ModuleBase::Global_File::make_dir_atom( this->atoms[i].label ); + } + for(int it=0; it" << std::endl; - ofs << std::setw(10) << i << "\t" << "the index of projectors." <ncpp.lll[i] << "\t" << "the angular momentum." <ncpp.mesh; - for(int j=atom->ncpp.mesh-1; j>=0; --j) + Atom* atom = &atoms[it]; + std::stringstream ss; + ss << GlobalV::global_out_dir << atom->label + << "/" << atom->label + << ".NONLOCAL"; + std::ofstream ofs(ss.str().c_str()); + + ofs << "
" << std::endl; + ofs << std::setw(10) << atom->label << "\t" << "label" << std::endl; + ofs << std::setw(10) << atom->ncpp.pp_type << "\t" << "pseudopotential type" << std::endl; + ofs << std::setw(10) << atom->ncpp.lmax << "\t" << "lmax" << std::endl; + ofs << "
" << std::endl; + + ofs << "\n" << std::endl; + ofs << std::setw(10) << atom->ncpp.nbeta << "\t" << "nummber of projectors." << std::endl; + for(int ib=0; ibncpp.nbeta; ib++) { - if( std::abs( atom->ncpp.betar(i,j) ) > 1.0e-10 ) + for(int ib2=0; ib2ncpp.nbeta; ib2++) { - cut_mesh = j; - break; + ofs << std::setw(10) << atom->ncpp.lll[ib] + << " " << atom->ncpp.lll[ib2] + << " " << atom->ncpp.dion(ib,ib2)<" << std::endl; + + for(int i=0; incpp.nbeta; i++) { - ofs << std::setw(15) << atom->ncpp.r[j] - << std::setw(15) << atom->ncpp.betar(i, j) - << std::setw(15) << atom->ncpp.rab[j] << std::endl; + ofs << "" << std::endl; + ofs << std::setw(10) << i << "\t" << "the index of projectors." <ncpp.lll[i] << "\t" << "the angular momentum." <ncpp.mesh; + for(int j=atom->ncpp.mesh-1; j>=0; --j) + { + if( std::abs( atom->ncpp.betar(i,j) ) > 1.0e-10 ) + { + cut_mesh = j; + break; + } + } + if(cut_mesh %2 == 0) ++cut_mesh; + + ofs << std::setw(10) << cut_mesh << "\t" << "the number of mesh points." << std::endl; + + for(int j=0; jncpp.r[j] + << std::setw(15) << atom->ncpp.betar(i, j) + << std::setw(15) << atom->ncpp.rab[j] << std::endl; + } + ofs << "" << std::endl; } - ofs << "" << std::endl; + + ofs.close(); } - - ofs.close(); } } @@ -1636,4 +1649,62 @@ void UnitCell::cal_nelec(double& nelec) } } return; +} + +void UnitCell::compare_atom_labels(std::string label1, std::string label2) +{ + if (label1 != label2) //'!( "Ag" == "Ag" || "47" == "47" || "Silver" == Silver" )' + { + atom_in ai; + if (!(std::to_string(ai.atom_Z[label1]) == label2 || // '!( "Ag" == "47" )' + ai.atom_symbol[label1] == label2 || // '!( "Ag" == "Silver" )' + label1 == std::to_string(ai.atom_Z[label2]) || // '!( "47" == "Ag" )' + label1 == std::to_string(ai.symbol_Z[label2]) || // '!( "47" == "Silver" )' + label1 == ai.atom_symbol[label2] || // '!( "Silver" == "Ag" )' + std::to_string(ai.symbol_Z[label1]) == label2 )) // '!( "Silver" == "47" )' + { + std::string stru_label = ""; + std::string psuedo_label = ""; + for (int ip = 0; ip < label1.length(); ip++) + { + if (!(isdigit(label1[ip]) || label1[ip]=='_')) + { + stru_label += label1[ip]; + } + else + { + break; + } + } + stru_label[0] = toupper(stru_label[0]); + + for (int ip = 0; ip < label2.length(); ip++) + { + if (!(isdigit(label2[ip]) || label2[ip]=='_')) + { + psuedo_label += label2[ip]; + } + else + { + break; + } + } + psuedo_label[0] = toupper(psuedo_label[0]); + + if (!(stru_label == psuedo_label || //' !("Ag1" == "ag_locpsp" || "47" == "47" || "Silver" == Silver" )' + std::to_string(ai.atom_Z[stru_label]) == psuedo_label || // ' !("Ag1" == "47" )' + ai.atom_symbol[stru_label] == psuedo_label || // ' !("Ag1" == "Silver")' + stru_label == std::to_string(ai.atom_Z[psuedo_label]) || // ' !("47" == "Ag1" )' + stru_label == std::to_string(ai.symbol_Z[psuedo_label]) || // ' !("47" == "Silver1" )' + stru_label == ai.atom_symbol[psuedo_label] || // ' !("Silver1" == "Ag" )' + std::to_string(ai.symbol_Z[stru_label]) == psuedo_label )) // ' !("Silver1" == "47" )' + + + { + std::string atom_label_in_orbtial = "atom label in orbital file "; + std::string mismatch_with_pseudo = " mismatch with pseudo file of "; + ModuleBase::WARNING_QUIT("UnitCell::read_pseudo", atom_label_in_orbtial + label1 + mismatch_with_pseudo +label2); + } + } + } } \ No newline at end of file diff --git a/source/module_cell/unitcell.h b/source/module_cell/unitcell.h index eabfe59d10..516deaf430 100644 --- a/source/module_cell/unitcell.h +++ b/source/module_cell/unitcell.h @@ -286,6 +286,8 @@ class UnitCell /// @brief calculate the total number of electrons in system (GlobalV::nelec) void cal_nelec(double& nelec); + /// @brief check consistency between two atom labels from STRU and pseudo or orb file + void compare_atom_labels(std::string label1, std::string label2); }; #endif //unitcell class diff --git a/source/module_esolver/esolver_ks_lcao.cpp b/source/module_esolver/esolver_ks_lcao.cpp index ee1c17f67a..5194b411e6 100644 --- a/source/module_esolver/esolver_ks_lcao.cpp +++ b/source/module_esolver/esolver_ks_lcao.cpp @@ -670,7 +670,7 @@ void ESolver_KS_LCAO::updatepot(const int istep, const int iter) { if (elecstate::ElecStateLCAO::out_wfc_lcao) { - elecstate::ElecStateLCAO::out_wfc_flag = 1; + elecstate::ElecStateLCAO::out_wfc_flag = elecstate::ElecStateLCAO::out_wfc_lcao; } for (int ik = 0; ik < kv.nks; ik++) { diff --git a/source/module_esolver/esolver_ks_lcao_tddft.cpp b/source/module_esolver/esolver_ks_lcao_tddft.cpp index 7efb39bb85..d0cd3b3060 100644 --- a/source/module_esolver/esolver_ks_lcao_tddft.cpp +++ b/source/module_esolver/esolver_ks_lcao_tddft.cpp @@ -287,7 +287,7 @@ void ESolver_KS_LCAO_TDDFT::updatepot(const int istep, const int iter) { if (elecstate::ElecStateLCAO::out_wfc_lcao) { - elecstate::ElecStateLCAO::out_wfc_flag = 1; + elecstate::ElecStateLCAO::out_wfc_flag = elecstate::ElecStateLCAO::out_wfc_lcao; } for (int ik = 0; ik < kv.nks; ik++) { diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/local_orbital_wfc.cpp b/source/module_hamilt_lcao/hamilt_lcaodft/local_orbital_wfc.cpp index 248d01ddaa..c83ae78a48 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/local_orbital_wfc.cpp +++ b/source/module_hamilt_lcao/hamilt_lcaodft/local_orbital_wfc.cpp @@ -219,14 +219,36 @@ void Local_Orbital_wfc::wfc_2d_to_grid(const int istep, std::stringstream ss; if (GlobalV::out_app_flag) { - ss << GlobalV::global_out_dir << "LOWF_GAMMA_S" << GlobalV::CURRENT_SPIN + 1 << ".dat"; + if (out_wfc_lcao == 1) + { + ss << GlobalV::global_out_dir << "LOWF_GAMMA_S" << GlobalV::CURRENT_SPIN + 1 << ".txt"; + } + else if (out_wfc_lcao == 2) + { + ss << GlobalV::global_out_dir << "LOWF_GAMMA_S" << GlobalV::CURRENT_SPIN + 1 << ".dat"; + } } else { - ss << GlobalV::global_out_dir << istep << "_" - << "LOWF_GAMMA_S" << GlobalV::CURRENT_SPIN + 1 << ".dat"; + if (out_wfc_lcao == 1) + { + ss << GlobalV::global_out_dir << istep << "_" + << "LOWF_GAMMA_S" << GlobalV::CURRENT_SPIN + 1 << ".txt"; + } + else if (out_wfc_lcao == 2) + { + ss << GlobalV::global_out_dir << istep << "_" + << "LOWF_GAMMA_S" << GlobalV::CURRENT_SPIN + 1 << ".dat"; + } + } + if (out_wfc_lcao == 1) + { + ModuleIO::write_wfc_nao(ss.str(), ctot, ekb, wg); + } + else if (out_wfc_lcao == 2) + { + ModuleIO::write_wfc_nao(ss.str(), ctot, ekb, wg, true); } - ModuleIO::write_wfc_nao(ss.str(), ctot, ekb, wg); for (int i = 0; i < GlobalV::NBANDS; i++) { delete[] ctot[i]; @@ -307,14 +329,37 @@ void Local_Orbital_wfc::wfc_2d_to_grid(const int istep, std::stringstream ss; if (GlobalV::out_app_flag) { - ss << GlobalV::global_out_dir << "LOWF_K_" << ik + 1 << ".dat"; + if (out_wfc_lcao == 1) + { + ss << GlobalV::global_out_dir << "LOWF_K_" << ik + 1 << ".txt"; + } + else if (out_wfc_lcao == 2) + { + ss << GlobalV::global_out_dir << "LOWF_K_" << ik + 1 << ".dat"; + } } else { - ss << GlobalV::global_out_dir << istep << "_" - << "LOWF_K_" << ik + 1 << ".dat"; + if (out_wfc_lcao == 1) + { + ss << GlobalV::global_out_dir << istep << "_" + << "LOWF_K_" << ik + 1 << ".txt"; + } + else if (out_wfc_lcao == 2) + { + ss << GlobalV::global_out_dir << istep << "_" + << "LOWF_K_" << ik + 1 << ".dat"; + std::cout << __LINE__ << " " << ss.str() << std::endl; + } + } + if (out_wfc_lcao == 1) + { + ModuleIO::write_wfc_nao_complex(ss.str(), ctot, ik, kvec_c[ik], ekb, wg); + } + else if (out_wfc_lcao == 2) + { + ModuleIO::write_wfc_nao_complex(ss.str(), ctot, ik, kvec_c[ik], ekb, wg, true); } - ModuleIO::write_wfc_nao_complex(ss.str(), ctot, ik, kvec_c[ik], ekb, wg); for (int i = 0; i < GlobalV::NBANDS; i++) { delete[] ctot[i]; diff --git a/source/module_io/input.cpp b/source/module_io/input.cpp index 7150c9f45e..91d75e3e52 100644 --- a/source/module_io/input.cpp +++ b/source/module_io/input.cpp @@ -324,7 +324,7 @@ void Input::Default(void) out_app_flag = true; out_mat_r = 0; // jingan add 2019-8-14 out_mat_dh = 0; - out_wfc_lcao = false; + out_wfc_lcao = 0; out_alllog = false; dos_emin_ev = -15; //(ev) dos_emax_ev = 15; //(ev) @@ -1297,7 +1297,7 @@ bool Input::Read(const std::string &fn) } else if (strcmp("out_wfc_lcao", word) == 0) { - read_bool(ifs, out_wfc_lcao); + read_value(ifs, out_wfc_lcao); } else if (strcmp("out_alllog", word) == 0) { @@ -2791,10 +2791,18 @@ void Input::Default_2(void) // jiyy add 2019-08-04 { scf_thr = 1.0e-7; } - else if (basis_type == "pw") + else if (basis_type == "pw" and calculation != "nscf") { scf_thr = 1.0e-9; } + else if (basis_type == "pw" and calculation == "nscf") + { + scf_thr = 1.0e-6; + // In NSCF calculation, the diagonalization threshold is set to 0.1*scf/nelec. + // In other words, the scf_thr is used to control diagonalization convergence + // threthod in NSCF. In this case, the default 1.0e-9 is too strict. + //renxi 20230908 + } } if (scf_thr_type == -1) @@ -2985,7 +2993,7 @@ void Input::Bcast() Parallel_Common::bcast_bool(out_mat_t); Parallel_Common::bcast_bool(out_mat_dh); Parallel_Common::bcast_bool(out_mat_r); // jingan add 2019-8-14 - Parallel_Common::bcast_bool(out_wfc_lcao); + Parallel_Common::bcast_int(out_wfc_lcao); Parallel_Common::bcast_bool(out_alllog); Parallel_Common::bcast_bool(out_element_info); Parallel_Common::bcast_bool(out_app_flag); @@ -3513,6 +3521,11 @@ void Input::Check(void) { ModuleBase::WARNING_QUIT("Input", "kpar > 1 has not been supported for lcao calculation."); } + + if (out_wfc_lcao != 0 && out_wfc_lcao != 1 && out_wfc_lcao != 2) + { + ModuleBase::WARNING_QUIT("Input", "out_wfc_lcao must be 0, 1, or 2"); + } } else if (basis_type == "lcao_in_pw") { diff --git a/source/module_io/input.h b/source/module_io/input.h index 4097da22d8..c6b49f874d 100644 --- a/source/module_io/input.h +++ b/source/module_io/input.h @@ -257,7 +257,7 @@ class Input bool out_app_flag; // whether output r(R), H(R), S(R), T(R), and dH(R) matrices in an append manner during MD liuyu 2023-03-20 bool out_mat_t; bool out_mat_r; // jingan add 2019-8-14, output r(R) matrix. - bool out_wfc_lcao; // output the wave functions in local basis. + int out_wfc_lcao; // output the wave functions in local basis. bool out_alllog; // output all logs. bool out_element_info; // output infomation of all element diff --git a/source/module_io/read_wfc_nao.cpp b/source/module_io/read_wfc_nao.cpp index f7c302adf1..a16cce077e 100644 --- a/source/module_io/read_wfc_nao.cpp +++ b/source/module_io/read_wfc_nao.cpp @@ -66,7 +66,7 @@ int ModuleIO::read_wfc_nao_complex( std::stringstream ss; // read wave functions - ss << GlobalV::global_readin_dir << "LOWF_K_" << ik+1 <<".dat"; + ss << GlobalV::global_readin_dir << "LOWF_K_" << ik+1 <<".txt"; // std::cout << " name is = " << ss.str() << std::endl; std::ifstream ifs; @@ -217,12 +217,12 @@ int ModuleIO::read_wfc_nao( if(GlobalV::GAMMA_ONLY_LOCAL) { // read wave functions - ss << GlobalV::global_readin_dir << "LOWF_GAMMA_S" << is+1 <<".dat"; + ss << GlobalV::global_readin_dir << "LOWF_GAMMA_S" << is+1 <<".txt"; std::cout << " name is = " << ss.str() << std::endl; } else { - ss << GlobalV::global_readin_dir << "LOWF_K.dat"; + ss << GlobalV::global_readin_dir << "LOWF_K.txt"; } std::ifstream ifs; diff --git a/source/module_io/test/CMakeLists.txt b/source/module_io/test/CMakeLists.txt index 80aac3c226..4ddb914ebf 100644 --- a/source/module_io/test/CMakeLists.txt +++ b/source/module_io/test/CMakeLists.txt @@ -91,7 +91,7 @@ AddTest( AddTest( TARGET io_write_wfc_nao LIBS ${math_libs} base device - SOURCES write_wfc_nao_test.cpp ../write_wfc_nao.cpp + SOURCES write_wfc_nao_test.cpp ../write_wfc_nao.cpp ../binstream.cpp ) AddTest( diff --git a/source/module_io/test/input_test.cpp b/source/module_io/test/input_test.cpp index cc195c8e16..2114e8e7e3 100644 --- a/source/module_io/test/input_test.cpp +++ b/source/module_io/test/input_test.cpp @@ -171,7 +171,7 @@ TEST_F(InputTest, Default) EXPECT_EQ(INPUT.out_interval,1); EXPECT_EQ(INPUT.out_app_flag,1); EXPECT_EQ(INPUT.out_mat_r,0); - EXPECT_FALSE(INPUT.out_wfc_lcao); + EXPECT_EQ(INPUT.out_wfc_lcao,0); EXPECT_FALSE(INPUT.out_alllog); EXPECT_DOUBLE_EQ(INPUT.dos_emin_ev,-15); EXPECT_DOUBLE_EQ(INPUT.dos_emax_ev,15); @@ -1267,6 +1267,14 @@ TEST_F(InputTest, Check) EXPECT_THAT(output,testing::HasSubstr("kpar > 1 has not been supported for lcao calculation.")); INPUT.kpar = 1; // + INPUT.basis_type = "lcao"; + INPUT.out_wfc_lcao = 3; + testing::internal::CaptureStdout(); + EXPECT_EXIT(INPUT.Check(),::testing::ExitedWithCode(0), ""); + output = testing::internal::GetCapturedStdout(); + EXPECT_THAT(output,testing::HasSubstr("out_wfc_lcao must be 0, 1, or 2")); + INPUT.out_wfc_lcao = 0; + // INPUT.basis_type = "lcao_in_pw"; INPUT.ks_solver = "arbitrary"; testing::internal::CaptureStdout(); @@ -1525,4 +1533,4 @@ TEST_F(ReadKSpacingTest, InvalidInput) { std::string output; output = testing::internal::GetCapturedStdout(); EXPECT_TRUE(ifs.fail()); -} \ No newline at end of file +} diff --git a/source/module_io/test/write_wfc_nao_test.cpp b/source/module_io/test/write_wfc_nao_test.cpp index 780ea05074..c8c7edf0cf 100644 --- a/source/module_io/test/write_wfc_nao_test.cpp +++ b/source/module_io/test/write_wfc_nao_test.cpp @@ -2,6 +2,7 @@ #include "gmock/gmock.h" #include "module_io/write_wfc_nao.h" #include "module_base/global_variable.h" +#include "../binstream.h" /************************************************ * unit test of write_wfc_nao.cpp @@ -67,6 +68,71 @@ TEST(ModuleIOTest, WriteWfcNao) std::remove(filename.c_str()); // remove the test file } +TEST(ModuleIOTest, WriteWfcNaoBinary) +{ + // Set up GlobalV + GlobalV::DRANK = 0; + GlobalV::NBANDS = 2; + GlobalV::NLOCAL = 2; + GlobalV::CURRENT_SPIN = 0; + GlobalV::out_app_flag = 1; + + // Set up test data + std::string filename = "test_wfc_nao.dat"; + double** ctot = new double*[2]; + ctot[0] = new double[2]; + ctot[1] = new double[2]; + ctot[0][0] = 0.1; + ctot[0][1] = 0.2; + ctot[1][0] = 0.3; + ctot[1][1] = 0.4; + ModuleBase::matrix ekb(2, 2); + ekb(0, 0) = 0.5; + ekb(1, 0) = 0.6; + ekb(0, 1) = 0.7; + ekb(1, 1) = 0.8; + ModuleBase::matrix wg(2, 2); + wg(0, 0) = 0.9; + wg(1, 0) = 1.0; + wg(0, 1) = 1.1; + wg(1, 1) = 1.2; + + // Call the function to be tested + ModuleIO::write_wfc_nao(filename, ctot, ekb, wg, true); + + // Check the output file + Binstream wfc(filename,"r"); + int nbands, nlocal; + wfc >> nbands; + wfc >> nlocal; + EXPECT_EQ(nbands, 2); + EXPECT_EQ(nlocal, 2); + for (int i = 0; i < nbands; i++) + { + int band_index; + double ekb, wg; + wfc >> band_index; + wfc >> ekb; + wfc >> wg; + EXPECT_EQ(band_index, i+1); + EXPECT_DOUBLE_EQ(ekb, 0.5 + i*0.2); + EXPECT_DOUBLE_EQ(wg, 0.9 + i*0.2); + for (int j = 0; j < nlocal; j++) + { + double ctot; + wfc >> ctot; + EXPECT_DOUBLE_EQ(ctot, 0.1 + i*0.2 + j*0.1); + } + } + wfc.close(); + + //clean up + delete[] ctot[0]; + delete[] ctot[1]; + delete[] ctot; + std::remove(filename.c_str()); // remove the test file +} + TEST(ModuleIOTest, WriteWfcNaoComplex) { // Set up GlobalV @@ -76,7 +142,7 @@ TEST(ModuleIOTest, WriteWfcNaoComplex) GlobalV::CURRENT_SPIN = 0; GlobalV::out_app_flag = 1; //set up test data - std::string name = "test_wfc_nao_complex.dat"; + std::string name = "test_wfc_nao_complex.txt"; int ik = 0; ModuleBase::Vector3 kvec_c {0.0, 0.0, 0.0}; ModuleBase::matrix ekb(1, 2); @@ -111,3 +177,72 @@ TEST(ModuleIOTest, WriteWfcNaoComplex) delete[] ctot; std::remove(name.c_str()); } + +TEST(ModuleIOTest, WriteWfcNaoComplexBinary) +{ + // Set up GlobalV + GlobalV::DRANK = 0; + GlobalV::NBANDS = 2; + GlobalV::NLOCAL = 3; + GlobalV::CURRENT_SPIN = 0; + GlobalV::out_app_flag = 1; + //set up test data + std::string name = "test_wfc_nao_complex.dat"; + int ik = 0; + ModuleBase::Vector3 kvec_c {0.0, 0.0, 0.0}; + ModuleBase::matrix ekb(1, 2); + ekb(0, 0) = 0.9; + ekb(0, 1) = 1.1; + ModuleBase::matrix wg(1, 2); + wg(0, 0) = 0.11; + wg(0, 1) = 0.22; + std::complex **ctot = new std::complex*[2]; + ctot[0] = new std::complex[3]; + ctot[1] = new std::complex[3]; + ctot[0][0] = {1.0, 0.0}; ctot[0][1] = {2.0, 2.0}; ctot[0][2] = {3.0, 4.0}; + ctot[1][0] = {4.0, 4.0}; ctot[1][1] = {5.0, 6.0}; ctot[1][2] = {6.0, 8.0}; + + // Call the function + ModuleIO::write_wfc_nao_complex(name, ctot, ik, kvec_c, ekb, wg, true); + // Check the output file + + Binstream wfc(name,"r"); + int ik1, nbands, nlocal; + double kx, ky, kz; + wfc >> ik1; + wfc >> kx; + wfc >> ky; + wfc >> kz; + wfc >> nbands; + wfc >> nlocal; + EXPECT_EQ(ik1, 1); + EXPECT_DOUBLE_EQ(kx, 0.0); + EXPECT_DOUBLE_EQ(ky, 0.0); + EXPECT_DOUBLE_EQ(kz, 0.0); + EXPECT_EQ(nbands, 2); + EXPECT_EQ(nlocal, 3); + for (int i = 0; i < nbands; i++) + { + int band_index; + double ekb, wg; + wfc >> band_index; + wfc >> ekb; + wfc >> wg; + EXPECT_EQ(band_index, i+1); + EXPECT_DOUBLE_EQ(ekb, 0.9 + i*0.2); + EXPECT_DOUBLE_EQ(wg, 0.11 + i*0.11); + for (int j = 0; j < nlocal; j++) + { + std::complex ctot; + wfc >> ctot; + EXPECT_DOUBLE_EQ(ctot.real(), 1.0 + i*3.0 + j*1.0); + EXPECT_DOUBLE_EQ(ctot.imag(), 0.0 + i*4.0 + j*2.0); + } + } + wfc.close(); + // Clean up + delete[] ctot[0]; + delete[] ctot[1]; + delete[] ctot; + std::remove(name.c_str()); +} diff --git a/source/module_io/test_serial/support/LOWF_GAMMA_S1.txt b/source/module_io/test_serial/support/LOWF_GAMMA_S1.txt new file mode 100644 index 0000000000..013c28170a --- /dev/null +++ b/source/module_io/test_serial/support/LOWF_GAMMA_S1.txt @@ -0,0 +1,14 @@ +3 (number of bands) +3 (number of orbitals) +1 (band) +-7.5199188050468579458396334e-01 (Ry) +2.5000000000000000000000000e-01 (Occupations) +5.3759239842e-01 3.7570058235e-02 1.5292654624e-02 +2 (band) +3.1482195194888534794941393e-01 (Ry) +0.0000000000000000000000000e+00 (Occupations) +1.8587183851e+00 5.9595655928e-01 5.3528900615e-02 +3 (band) +7.4141254894954844445464914e-01 (Ry) +0.0000000000000000000000000e+00 (Occupations) +3.5389238463e-02 5.6401881891e-01 2.3262992046e-02 diff --git a/source/module_io/to_wannier90.cpp b/source/module_io/to_wannier90.cpp index 82c7106f49..2dfa278717 100644 --- a/source/module_io/to_wannier90.cpp +++ b/source/module_io/to_wannier90.cpp @@ -1626,6 +1626,9 @@ std::complex toWannier90::unkdotkb(const ModulePW::PW_Basis_K* wfcpw, const int& iband_R, const ModuleBase::Vector3 G, const psi::Psi>& psi_pw) +/* +Calculate and print required by Wannier90. +*/ { // (1) set value std::complex result(0.0, 0.0); diff --git a/source/module_io/write_input.cpp b/source/module_io/write_input.cpp index 3b78753b25..43545c277d 100644 --- a/source/module_io/write_input.cpp +++ b/source/module_io/write_input.cpp @@ -223,7 +223,7 @@ ModuleBase::GlobalFunc::OUTP(ofs, "out_bandgap", out_bandgap, "if true, print ou ModuleBase::GlobalFunc::OUTP(ofs, "out_mat_t", out_mat_t, "output T(R) matrix"); ModuleBase::GlobalFunc::OUTP(ofs, "out_element_info", out_element_info, "output (projected) wavefunction of each element"); ModuleBase::GlobalFunc::OUTP(ofs, "out_mat_r", out_mat_r, "output r(R) matrix"); - ModuleBase::GlobalFunc::OUTP(ofs, "out_wfc_lcao", out_wfc_lcao, "ouput LCAO wave functions"); + ModuleBase::GlobalFunc::OUTP(ofs, "out_wfc_lcao", out_wfc_lcao, "ouput LCAO wave functions, 0, no output 1: text, 2: binary"); ModuleBase::GlobalFunc::OUTP(ofs, "bx", bx, "division of an element grid in FFT grid along x"); ModuleBase::GlobalFunc::OUTP(ofs, "by", by, "division of an element grid in FFT grid along y"); ModuleBase::GlobalFunc::OUTP(ofs, "bz", bz, "division of an element grid in FFT grid along z"); diff --git a/source/module_io/write_wfc_nao.cpp b/source/module_io/write_wfc_nao.cpp index 5e55f5ff70..84ecdf4088 100644 --- a/source/module_io/write_wfc_nao.cpp +++ b/source/module_io/write_wfc_nao.cpp @@ -2,97 +2,156 @@ #include "module_base/timer.h" #include "../module_base/global_function.h" #include "../module_base/global_variable.h" +#include "binstream.h" -void ModuleIO::write_wfc_nao(const std::string &name, double **ctot, const ModuleBase::matrix& ekb, const ModuleBase::matrix& wg) +void ModuleIO::write_wfc_nao(const std::string &name, double **ctot, const ModuleBase::matrix& ekb, const ModuleBase::matrix& wg, bool writeBinary) { - ModuleBase::TITLE("ModuleIO","write_wfc_nao"); - ModuleBase::timer::tick("ModuleIO","write_wfc_nao"); + ModuleBase::TITLE("ModuleIO", "write_wfc_nao"); + ModuleBase::timer::tick("ModuleIO", "write_wfc_nao"); - std::ofstream ofs; - if (GlobalV::DRANK==0) + if (GlobalV::DRANK == 0) { - if (GlobalV::out_app_flag) + if (writeBinary) { - ofs.open(name.c_str(), std::ofstream::app); + Binstream ofs(name, "a"); + if (!ofs) + { + ModuleBase::WARNING("ModuleIO::write_wfc_nao", "Can't write local orbital wave functions."); + } + + ofs << GlobalV::NBANDS; + ofs << GlobalV::NLOCAL; + + for (int i = 0; i < GlobalV::NBANDS; i++) + { + ofs << i+1; + ofs << ekb(GlobalV::CURRENT_SPIN, i); + ofs << wg(GlobalV::CURRENT_SPIN, i); + + for (int j = 0; j < GlobalV::NLOCAL; j++) + { + ofs << ctot[i][j]; + } + } + ofs.close(); } else { - ofs.open(name.c_str()); - } - if (!ofs) - { - ModuleBase::WARNING("ModuleIO::write_wfc_nao","Can't write local orbital wave functions."); - } - ofs << GlobalV::NBANDS << " (number of bands)" << std::endl; - ofs << GlobalV::NLOCAL << " (number of orbitals)"; - ofs << std::setprecision(8); - ofs << std::scientific; + std::ofstream ofs; + if (GlobalV::out_app_flag) + { + ofs.open(name.c_str(), std::ofstream::app); + } + else + { + ofs.open(name.c_str()); + } + if (!ofs) + { + ModuleBase::WARNING("ModuleIO::write_wfc_nao", "Can't write local orbital wave functions."); + } + ofs << GlobalV::NBANDS << " (number of bands)" << std::endl; + ofs << GlobalV::NLOCAL << " (number of orbitals)"; + ofs << std::setprecision(8); + ofs << std::scientific; - for (int i=0; i **ctot, const int &ik, const ModuleBase::Vector3 &kvec_c, const ModuleBase::matrix& ekb, const ModuleBase::matrix& wg) +void ModuleIO::write_wfc_nao_complex(const std::string &name, std::complex **ctot, const int &ik, const ModuleBase::Vector3 &kvec_c, const ModuleBase::matrix& ekb, const ModuleBase::matrix& wg, bool writeBinary) { ModuleBase::TITLE("ModuleIO","write_wfc_nao_complex"); ModuleBase::timer::tick("ModuleIO","write_wfc_nao_complex"); - std::ofstream ofs; + if (GlobalV::DRANK==0) { - if (GlobalV::out_app_flag) + if (writeBinary) { - ofs.open(name.c_str(), std::ofstream::app); + Binstream ofs(name, "a"); + if (!ofs) + { + ModuleBase::WARNING("ModuleIO::write_wfc_nao", "Can't write local orbital wave functions."); + } + ofs << ik+1; + ofs << kvec_c.x; + ofs << kvec_c.y; + ofs << kvec_c.z; + ofs << GlobalV::NBANDS; + ofs << GlobalV::NLOCAL; + + for (int i = 0; i < GlobalV::NBANDS; i++) + { + ofs << i+1; + ofs << ekb(ik, i); + ofs << wg(ik, i); + + for (int j = 0; j < GlobalV::NLOCAL; j++) + { + ofs << ctot[i][j].real() << ctot[i][j].imag(); + } + } + ofs.close(); } else { - ofs.open(name.c_str()); - } - if (!ofs) - { - ModuleBase::WARNING("ModuleIO::write_wfc_nao","Can't write local orbital wave functions."); - } - ofs << std::setprecision(25); - ofs << ik+1 << " (index of k points)" << std::endl; - ofs << kvec_c.x << " " << kvec_c.y << " " << kvec_c.z << std::endl; - ofs << GlobalV::NBANDS << " (number of bands)" << std::endl; - ofs << GlobalV::NLOCAL << " (number of orbitals)"; - ofs << std::scientific; + std::ofstream ofs; + if (GlobalV::out_app_flag) + { + ofs.open(name.c_str(), std::ofstream::app); + } + else + { + ofs.open(name.c_str()); + } + if (!ofs) + { + ModuleBase::WARNING("ModuleIO::write_wfc_nao","Can't write local orbital wave functions."); + } + ofs << std::setprecision(25); + ofs << ik+1 << " (index of k points)" << std::endl; + ofs << kvec_c.x << " " << kvec_c.y << " " << kvec_c.z << std::endl; + ofs << GlobalV::NBANDS << " (number of bands)" << std::endl; + ofs << GlobalV::NLOCAL << " (number of orbitals)"; + ofs << std::scientific; - for (int i=0; i** ctot, const int &ik, const ModuleBase::Vector3 &kvec_c, const ModuleBase::matrix& ekb, const ModuleBase::matrix& wg); + void write_wfc_nao(const std::string &name, double** ctot, const ModuleBase::matrix& ekb, const ModuleBase::matrix& wg, bool writeBinary = false); + void write_wfc_nao_complex(const std::string &name, std::complex** ctot, const int &ik, const ModuleBase::Vector3 &kvec_c, const ModuleBase::matrix& ekb, const ModuleBase::matrix& wg, bool writeBinary = false); } #endif diff --git a/source/module_relax/relax_driver.cpp b/source/module_relax/relax_driver.cpp index 4be73683ae..78a97b567c 100644 --- a/source/module_relax/relax_driver.cpp +++ b/source/module_relax/relax_driver.cpp @@ -4,7 +4,8 @@ #include "module_io/print_info.h" #include "module_io/write_wfc_r.h" -void Relax_Driver::relax_driver(ModuleESolver::ESolver *p_esolver) +template +void Relax_Driver::relax_driver(ModuleESolver::ESolver *p_esolver) { ModuleBase::TITLE("Ions", "opt_ions"); ModuleBase::timer::tick("Ions", "opt_ions"); @@ -95,6 +96,23 @@ void Relax_Driver::relax_driver(ModuleESolver::ESolver *p_esolver) GlobalC::ucell.print_cell_cif("STRU_NOW.cif"); } + + ModuleESolver::ESolver_KS* p_esolver_ks = dynamic_cast*>(p_esolver); + if (p_esolver_ks && stop && p_esolver_ks->maxniter == p_esolver_ks->niter && !(p_esolver_ks->conv_elec)) + { + std::cout << "%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%" << std::endl; + std::cout << "%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%" << std::endl; + std::cout << " Relaxation is converged, but the SCF is unconverged! The results are unreliable. " << std::endl; + std::cout << " It is suggested to increase the maximum SCF step and/or perform the relaxation again." << std::endl; + std::cout << "%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%" << std::endl; + std::cout << "%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%" << std::endl; + GlobalV::ofs_running << "\n%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%" << std::endl; + GlobalV::ofs_running << "\n%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%" << std::endl; + GlobalV::ofs_running << "\n Relaxation is converged, but the SCF is unconverged! The results are unreliable.. " << std::endl; + GlobalV::ofs_running << "\n It is suggested to increase the maximum SCF step and/or perform the relaxation again. " << std::endl; + GlobalV::ofs_running << "\n%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%" << std::endl; + GlobalV::ofs_running << "\n%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%" << std::endl; + } } } time_t fend = time(NULL); @@ -109,4 +127,7 @@ void Relax_Driver::relax_driver(ModuleESolver::ESolver *p_esolver) ModuleBase::timer::tick("Ions", "opt_ions"); return; -} \ No newline at end of file +} + +template class Relax_Driver; +template class Relax_Driver; \ No newline at end of file diff --git a/source/module_relax/relax_driver.h b/source/module_relax/relax_driver.h index dd9d8d5448..e2d3ee31c9 100644 --- a/source/module_relax/relax_driver.h +++ b/source/module_relax/relax_driver.h @@ -2,9 +2,11 @@ #define RELAX_DRIVER_H #include "module_esolver/esolver.h" +#include "module_esolver/esolver_ks.h" #include "relax_new/relax.h" #include "relax_old/relax_old.h" +template class Relax_Driver { diff --git a/tests/integrate/186_PW_SKG_10D10S/refOnsager.txt b/tests/integrate/186_PW_SKG_10D10S/refOnsager.txt index 68a86178ac..9e2389ce5d 100644 --- a/tests/integrate/186_PW_SKG_10D10S/refOnsager.txt +++ b/tests/integrate/186_PW_SKG_10D10S/refOnsager.txt @@ -1,1001 +1,1001 @@ ## w(eV) sigma(Sm^-1) kappa(W(mK)^-1) L12/e(Am^-1) L22/e^2(Wm^-1) - 0.01 515792 765.112 -1.00551e+07 2.68498e+08 - 0.03 515789 765.106 -1.0055e+07 2.68498e+08 - 0.05 515782 765.094 -1.0055e+07 2.68498e+08 - 0.07 515771 765.076 -1.00549e+07 2.68498e+08 - 0.09 515757 765.052 -1.00549e+07 2.68498e+08 - 0.11 515740 765.021 -1.00548e+07 2.68498e+08 - 0.13 515719 764.985 -1.00546e+07 2.68498e+08 - 0.15 515695 764.943 -1.00545e+07 2.68498e+08 - 0.17 515667 764.894 -1.00544e+07 2.68498e+08 - 0.19 515636 764.84 -1.00542e+07 2.68498e+08 - 0.21 515601 764.78 -1.0054e+07 2.68498e+08 - 0.23 515562 764.713 -1.00538e+07 2.68498e+08 - 0.25 515521 764.64 -1.00535e+07 2.68498e+08 - 0.27 515476 764.562 -1.00533e+07 2.68498e+08 - 0.29 515427 764.477 -1.0053e+07 2.68497e+08 - 0.31 515375 764.386 -1.00527e+07 2.68497e+08 - 0.33 515319 764.29 -1.00524e+07 2.68497e+08 - 0.35 515260 764.187 -1.00521e+07 2.68497e+08 - 0.37 515197 764.078 -1.00517e+07 2.68497e+08 - 0.39 515131 763.963 -1.00513e+07 2.68496e+08 - 0.41 515062 763.842 -1.0051e+07 2.68496e+08 - 0.43 514988 763.715 -1.00505e+07 2.68496e+08 - 0.45 514912 763.582 -1.00501e+07 2.68495e+08 - 0.47 514832 763.442 -1.00497e+07 2.68495e+08 - 0.49 514748 763.297 -1.00492e+07 2.68494e+08 - 0.51 514661 763.146 -1.00487e+07 2.68494e+08 - 0.53 514571 762.988 -1.00482e+07 2.68493e+08 - 0.55 514477 762.825 -1.00476e+07 2.68493e+08 - 0.57 514380 762.655 -1.00471e+07 2.68492e+08 - 0.59 514279 762.479 -1.00465e+07 2.68491e+08 - 0.61 514174 762.298 -1.00459e+07 2.68491e+08 - 0.63 514066 762.11 -1.00453e+07 2.6849e+08 - 0.65 513955 761.916 -1.00446e+07 2.68489e+08 - 0.67 513840 761.716 -1.0044e+07 2.68488e+08 - 0.69 513722 761.51 -1.00433e+07 2.68487e+08 - 0.71 513600 761.297 -1.00426e+07 2.68486e+08 - 0.73 513475 761.079 -1.00419e+07 2.68485e+08 - 0.75 513346 760.855 -1.00411e+07 2.68484e+08 - 0.77 513214 760.624 -1.00404e+07 2.68482e+08 - 0.79 513078 760.387 -1.00396e+07 2.68481e+08 - 0.81 512939 760.145 -1.00387e+07 2.68479e+08 - 0.83 512796 759.896 -1.00379e+07 2.68478e+08 - 0.85 512650 759.641 -1.00371e+07 2.68476e+08 - 0.87 512500 759.379 -1.00362e+07 2.68474e+08 - 0.89 512347 759.112 -1.00353e+07 2.68472e+08 - 0.91 512190 758.839 -1.00343e+07 2.6847e+08 - 0.93 512030 758.559 -1.00334e+07 2.68468e+08 - 0.95 511866 758.273 -1.00324e+07 2.68465e+08 - 0.97 511699 757.982 -1.00314e+07 2.68463e+08 - 0.99 511528 757.684 -1.00304e+07 2.6846e+08 - 1.01 511354 757.379 -1.00294e+07 2.68457e+08 - 1.03 511176 757.069 -1.00283e+07 2.68455e+08 - 1.05 510995 756.753 -1.00272e+07 2.68451e+08 - 1.07 510810 756.43 -1.00261e+07 2.68448e+08 - 1.09 510622 756.101 -1.00249e+07 2.68445e+08 - 1.11 510431 755.766 -1.00238e+07 2.68441e+08 - 1.13 510235 755.425 -1.00226e+07 2.68437e+08 - 1.15 510037 755.078 -1.00214e+07 2.68433e+08 - 1.17 509835 754.724 -1.00201e+07 2.68429e+08 - 1.19 509629 754.365 -1.00189e+07 2.68425e+08 - 1.21 509420 753.999 -1.00176e+07 2.6842e+08 - 1.23 509207 753.627 -1.00163e+07 2.68415e+08 - 1.25 508991 753.248 -1.00149e+07 2.6841e+08 - 1.27 508771 752.864 -1.00135e+07 2.68405e+08 - 1.29 508548 752.473 -1.00121e+07 2.684e+08 - 1.31 508322 752.076 -1.00107e+07 2.68394e+08 - 1.33 508091 751.673 -1.00093e+07 2.68388e+08 - 1.35 507858 751.264 -1.00078e+07 2.68382e+08 - 1.37 507621 750.848 -1.00063e+07 2.68375e+08 - 1.39 507380 750.426 -1.00048e+07 2.68369e+08 - 1.41 507136 749.998 -1.00032e+07 2.68361e+08 - 1.43 506888 749.564 -1.00016e+07 2.68354e+08 - 1.45 506637 749.123 -1e+07 2.68346e+08 - 1.47 506382 748.676 -9.99836e+06 2.68339e+08 - 1.49 506124 748.223 -9.99669e+06 2.6833e+08 - 1.51 505862 747.764 -9.99499e+06 2.68322e+08 - 1.53 505597 747.298 -9.99326e+06 2.68313e+08 - 1.55 505328 746.827 -9.9915e+06 2.68304e+08 - 1.57 505056 746.348 -9.98971e+06 2.68294e+08 - 1.59 504780 745.864 -9.98789e+06 2.68284e+08 - 1.61 504501 745.373 -9.98604e+06 2.68274e+08 - 1.63 504218 744.876 -9.98416e+06 2.68263e+08 - 1.65 503932 744.373 -9.98225e+06 2.68252e+08 - 1.67 503642 743.863 -9.98031e+06 2.68241e+08 - 1.69 503349 743.348 -9.97834e+06 2.68229e+08 - 1.71 503052 742.825 -9.97634e+06 2.68217e+08 - 1.73 502752 742.297 -9.9743e+06 2.68204e+08 - 1.75 502448 741.762 -9.97224e+06 2.68191e+08 - 1.77 502141 741.221 -9.97014e+06 2.68177e+08 - 1.79 501830 740.674 -9.96801e+06 2.68164e+08 - 1.81 501516 740.12 -9.96584e+06 2.68149e+08 - 1.83 501198 739.56 -9.96364e+06 2.68134e+08 - 1.85 500876 738.993 -9.96141e+06 2.68119e+08 - 1.87 500551 738.421 -9.95915e+06 2.68103e+08 - 1.89 500223 737.842 -9.95685e+06 2.68087e+08 - 1.91 499891 737.256 -9.95452e+06 2.6807e+08 - 1.93 499556 736.664 -9.95215e+06 2.68053e+08 - 1.95 499217 736.066 -9.94975e+06 2.68035e+08 - 1.97 498874 735.462 -9.94731e+06 2.68017e+08 - 1.99 498528 734.851 -9.94484e+06 2.67998e+08 - 2.01 498178 734.234 -9.94233e+06 2.67979e+08 - 2.03 497825 733.61 -9.93979e+06 2.67959e+08 - 2.05 497469 732.98 -9.93721e+06 2.67938e+08 - 2.07 497109 732.344 -9.93459e+06 2.67917e+08 - 2.09 496745 731.701 -9.93194e+06 2.67895e+08 - 2.11 496378 731.052 -9.92924e+06 2.67873e+08 - 2.13 496007 730.397 -9.92652e+06 2.6785e+08 - 2.15 495633 729.735 -9.92375e+06 2.67827e+08 - 2.17 495256 729.067 -9.92095e+06 2.67802e+08 - 2.19 494874 728.392 -9.9181e+06 2.67778e+08 - 2.21 494490 727.711 -9.91522e+06 2.67752e+08 - 2.23 494102 727.024 -9.9123e+06 2.67726e+08 - 2.25 493710 726.33 -9.90934e+06 2.67699e+08 - 2.27 493315 725.63 -9.90634e+06 2.67672e+08 - 2.29 492916 724.923 -9.9033e+06 2.67644e+08 - 2.31 492513 724.21 -9.90022e+06 2.67615e+08 - 2.33 492108 723.491 -9.8971e+06 2.67585e+08 - 2.35 491698 722.765 -9.89394e+06 2.67555e+08 - 2.37 491286 722.033 -9.89074e+06 2.67524e+08 - 2.39 490869 721.294 -9.8875e+06 2.67492e+08 - 2.41 490449 720.549 -9.88421e+06 2.6746e+08 - 2.43 490026 719.798 -9.88088e+06 2.67426e+08 - 2.45 489599 719.04 -9.87751e+06 2.67392e+08 - 2.47 489169 718.275 -9.8741e+06 2.67357e+08 - 2.49 488735 717.505 -9.87064e+06 2.67322e+08 - 2.51 488297 716.728 -9.86714e+06 2.67285e+08 - 2.53 487856 715.944 -9.8636e+06 2.67248e+08 - 2.55 487412 715.154 -9.86001e+06 2.67209e+08 - 2.57 486964 714.358 -9.85637e+06 2.6717e+08 - 2.59 486513 713.555 -9.8527e+06 2.6713e+08 - 2.61 486058 712.746 -9.84897e+06 2.6709e+08 - 2.63 485599 711.93 -9.8452e+06 2.67048e+08 - 2.65 485137 711.108 -9.84139e+06 2.67005e+08 - 2.67 484672 710.28 -9.83753e+06 2.66962e+08 - 2.69 484203 709.445 -9.83362e+06 2.66917e+08 - 2.71 483730 708.603 -9.82967e+06 2.66872e+08 - 2.73 483254 707.756 -9.82567e+06 2.66826e+08 - 2.75 482775 706.902 -9.82162e+06 2.66779e+08 - 2.77 482292 706.041 -9.81752e+06 2.6673e+08 - 2.79 481805 705.174 -9.81338e+06 2.66681e+08 - 2.81 481315 704.301 -9.80918e+06 2.66631e+08 - 2.83 480822 703.421 -9.80494e+06 2.6658e+08 - 2.85 480325 702.535 -9.80065e+06 2.66527e+08 - 2.87 479825 701.642 -9.79631e+06 2.66474e+08 - 2.89 479321 700.743 -9.79192e+06 2.6642e+08 - 2.91 478813 699.838 -9.78748e+06 2.66364e+08 - 2.93 478302 698.926 -9.78298e+06 2.66308e+08 - 2.95 477788 698.008 -9.77844e+06 2.6625e+08 - 2.97 477270 697.084 -9.77385e+06 2.66192e+08 - 2.99 476749 696.153 -9.7692e+06 2.66132e+08 - 3.01 476224 695.216 -9.7645e+06 2.66071e+08 - 3.03 475696 694.272 -9.75975e+06 2.66009e+08 - 3.05 475164 693.322 -9.75495e+06 2.65946e+08 - 3.07 474629 692.366 -9.75009e+06 2.65882e+08 - 3.09 474090 691.403 -9.74518e+06 2.65816e+08 - 3.11 473548 690.434 -9.74022e+06 2.65749e+08 - 3.13 473002 689.458 -9.73521e+06 2.65682e+08 - 3.15 472453 688.476 -9.73013e+06 2.65613e+08 - 3.17 471900 687.488 -9.72501e+06 2.65542e+08 - 3.19 471344 686.494 -9.71983e+06 2.65471e+08 - 3.21 470785 685.493 -9.71459e+06 2.65398e+08 - 3.23 470222 684.486 -9.7093e+06 2.65324e+08 - 3.25 469655 683.473 -9.70395e+06 2.65249e+08 - 3.27 469086 682.453 -9.69855e+06 2.65172e+08 - 3.29 468512 681.427 -9.69309e+06 2.65094e+08 - 3.31 467936 680.394 -9.68757e+06 2.65015e+08 - 3.33 467355 679.356 -9.682e+06 2.64935e+08 - 3.35 466772 678.311 -9.67636e+06 2.64853e+08 - 3.37 466185 677.26 -9.67067e+06 2.6477e+08 - 3.39 465594 676.202 -9.66493e+06 2.64685e+08 - 3.41 465001 675.139 -9.65912e+06 2.64599e+08 - 3.43 464403 674.069 -9.65325e+06 2.64512e+08 - 3.45 463803 672.993 -9.64733e+06 2.64424e+08 - 3.47 463198 671.91 -9.64134e+06 2.64333e+08 - 3.49 462591 670.822 -9.6353e+06 2.64242e+08 - 3.51 461980 669.727 -9.62919e+06 2.64149e+08 - 3.53 461366 668.626 -9.62303e+06 2.64055e+08 - 3.55 460748 667.519 -9.6168e+06 2.63959e+08 - 3.57 460127 666.405 -9.61051e+06 2.63862e+08 - 3.59 459502 665.286 -9.60416e+06 2.63763e+08 - 3.61 458874 664.16 -9.59775e+06 2.63663e+08 - 3.63 458243 663.028 -9.59128e+06 2.63561e+08 - 3.65 457608 661.891 -9.58474e+06 2.63458e+08 - 3.67 456970 660.747 -9.57814e+06 2.63353e+08 - 3.69 456329 659.596 -9.57148e+06 2.63247e+08 - 3.71 455684 658.44 -9.56476e+06 2.63139e+08 - 3.73 455036 657.278 -9.55797e+06 2.63029e+08 - 3.75 454385 656.109 -9.55111e+06 2.62918e+08 - 3.77 453730 654.935 -9.5442e+06 2.62806e+08 - 3.79 453072 653.755 -9.53722e+06 2.62691e+08 - 3.81 452410 652.568 -9.53017e+06 2.62576e+08 - 3.83 451745 651.376 -9.52306e+06 2.62458e+08 - 3.85 451077 650.177 -9.51588e+06 2.62339e+08 - 3.87 450406 648.973 -9.50864e+06 2.62218e+08 - 3.89 449731 647.762 -9.50133e+06 2.62096e+08 - 3.91 449053 646.546 -9.49395e+06 2.61972e+08 - 3.93 448372 645.324 -9.48651e+06 2.61846e+08 - 3.95 447687 644.096 -9.479e+06 2.61719e+08 - 3.97 446999 642.862 -9.47143e+06 2.61589e+08 - 3.99 446308 641.622 -9.46379e+06 2.61458e+08 - 4.01 445613 640.376 -9.45607e+06 2.61326e+08 - 4.03 444915 639.124 -9.4483e+06 2.61191e+08 - 4.05 444214 637.867 -9.44045e+06 2.61055e+08 - 4.07 443510 636.604 -9.43253e+06 2.60917e+08 - 4.09 442802 635.334 -9.42455e+06 2.60778e+08 - 4.11 442091 634.06 -9.41649e+06 2.60636e+08 - 4.13 441377 632.779 -9.40837e+06 2.60493e+08 - 4.15 440660 631.493 -9.40018e+06 2.60348e+08 - 4.17 439939 630.201 -9.39192e+06 2.60201e+08 - 4.19 439216 628.903 -9.38359e+06 2.60052e+08 - 4.21 438489 627.6 -9.37518e+06 2.59902e+08 - 4.23 437758 626.291 -9.36671e+06 2.59749e+08 - 4.25 437025 624.976 -9.35817e+06 2.59595e+08 - 4.27 436289 623.656 -9.34955e+06 2.59439e+08 - 4.29 435549 622.33 -9.34087e+06 2.59281e+08 - 4.31 434806 620.999 -9.33211e+06 2.59121e+08 - 4.33 434060 619.662 -9.32328e+06 2.58959e+08 - 4.35 433311 618.319 -9.31438e+06 2.58795e+08 - 4.37 432558 616.972 -9.3054e+06 2.5863e+08 - 4.39 431803 615.618 -9.29636e+06 2.58462e+08 - 4.41 431044 614.259 -9.28724e+06 2.58293e+08 - 4.43 430282 612.895 -9.27805e+06 2.58121e+08 - 4.45 429517 611.526 -9.26879e+06 2.57947e+08 - 4.47 428749 610.151 -9.25945e+06 2.57772e+08 - 4.49 427978 608.77 -9.25004e+06 2.57595e+08 - 4.51 427204 607.385 -9.24055e+06 2.57415e+08 - 4.53 426427 605.994 -9.23099e+06 2.57234e+08 - 4.55 425646 604.598 -9.22136e+06 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63.1666 -1.05147e+06 3.20108e+07 + 17.47 42446 63.095 -1.05022e+06 3.1962e+07 + 17.49 42413.1 63.0225 -1.04897e+06 3.19135e+07 + 17.51 42380.3 62.9493 -1.04772e+06 3.18652e+07 + 17.53 42347.5 62.8751 -1.04649e+06 3.18171e+07 + 17.55 42314.7 62.8001 -1.04526e+06 3.17693e+07 + 17.57 42282 62.7242 -1.04404e+06 3.17217e+07 + 17.59 42249.2 62.6474 -1.04282e+06 3.16744e+07 + 17.61 42216.5 62.5698 -1.04161e+06 3.16273e+07 + 17.63 42183.8 62.4914 -1.04041e+06 3.15804e+07 + 17.65 42151.1 62.412 -1.03921e+06 3.15338e+07 + 17.67 42118.4 62.3318 -1.03802e+06 3.14874e+07 + 17.69 42085.7 62.2508 -1.03684e+06 3.14412e+07 + 17.71 42052.9 62.1689 -1.03566e+06 3.13952e+07 + 17.73 42020.2 62.0861 -1.03449e+06 3.13494e+07 + 17.75 41987.5 62.0025 -1.03332e+06 3.13039e+07 + 17.77 41954.7 61.918 -1.03216e+06 3.12585e+07 + 17.79 41921.9 61.8326 -1.031e+06 3.12133e+07 + 17.81 41889.1 61.7464 -1.02985e+06 3.11684e+07 + 17.83 41856.3 61.6594 -1.0287e+06 3.11236e+07 + 17.85 41823.4 61.5715 -1.02756e+06 3.10791e+07 + 17.87 41790.5 61.4828 -1.02643e+06 3.10347e+07 + 17.89 41757.6 61.3932 -1.0253e+06 3.09905e+07 + 17.91 41724.6 61.3027 -1.02417e+06 3.09466e+07 + 17.93 41691.6 61.2114 -1.02305e+06 3.09028e+07 + 17.95 41658.5 61.1193 -1.02193e+06 3.08592e+07 + 17.97 41625.4 61.0264 -1.02082e+06 3.08157e+07 + 17.99 41592.3 60.9326 -1.01971e+06 3.07725e+07 + 18.01 41559 60.8379 -1.01861e+06 3.07294e+07 + 18.03 41525.8 60.7425 -1.01751e+06 3.06865e+07 + 18.05 41492.5 60.6462 -1.01642e+06 3.06438e+07 + 18.07 41459.1 60.5491 -1.01533e+06 3.06012e+07 + 18.09 41425.6 60.4511 -1.01424e+06 3.05588e+07 + 18.11 41392.1 60.3524 -1.01316e+06 3.05166e+07 + 18.13 41358.6 60.2528 -1.01208e+06 3.04746e+07 + 18.15 41324.9 60.1524 -1.01101e+06 3.04327e+07 + 18.17 41291.2 60.0512 -1.00994e+06 3.0391e+07 + 18.19 41257.4 59.9492 -1.00888e+06 3.03494e+07 + 18.21 41223.6 59.8464 -1.00782e+06 3.0308e+07 + 18.23 41189.6 59.7428 -1.00676e+06 3.02668e+07 + 18.25 41155.6 59.6384 -1.0057e+06 3.02257e+07 + 18.27 41121.6 59.5332 -1.00465e+06 3.01848e+07 + 18.29 41087.4 59.4272 -1.00361e+06 3.0144e+07 + 18.31 41053.2 59.3205 -1.00257e+06 3.01034e+07 + 18.33 41018.8 59.2129 -1.00153e+06 3.00629e+07 + 18.35 40984.4 59.1046 -1.00049e+06 3.00226e+07 + 18.37 40949.9 58.9955 -999458 2.99824e+07 + 18.39 40915.4 58.8857 -998430 2.99424e+07 + 18.41 40880.7 58.775 -997404 2.99025e+07 + 18.43 40845.9 58.6636 -996383 2.98628e+07 + 18.45 40811.1 58.5515 -995364 2.98232e+07 + 18.47 40776.2 58.4386 -994349 2.97838e+07 + 18.49 40741.2 58.325 -993337 2.97445e+07 + 18.51 40706.1 58.2106 -992329 2.97053e+07 + 18.53 40670.9 58.0955 -991323 2.96663e+07 + 18.55 40635.6 57.9797 -990321 2.96275e+07 + 18.57 40600.2 57.8631 -989322 2.95887e+07 + 18.59 40564.7 57.7458 -988326 2.95502e+07 + 18.61 40529.2 57.6278 -987333 2.95117e+07 + 18.63 40493.5 57.5091 -986344 2.94734e+07 + 18.65 40457.8 57.3897 -985357 2.94353e+07 + 18.67 40421.9 57.2696 -984374 2.93972e+07 + 18.69 40386 57.1488 -983393 2.93594e+07 + 18.71 40349.9 57.0273 -982416 2.93216e+07 + 18.73 40313.8 56.9051 -981441 2.9284e+07 + 18.75 40277.6 56.7823 -980470 2.92465e+07 + 18.77 40241.3 56.6588 -979501 2.92092e+07 + 18.79 40204.8 56.5346 -978536 2.9172e+07 + 18.81 40168.3 56.4098 -977573 2.91349e+07 + 18.83 40131.7 56.2843 -976613 2.9098e+07 + 18.85 40095 56.1581 -975657 2.90612e+07 + 18.87 40058.2 56.0314 -974703 2.90246e+07 + 18.89 40021.4 55.904 -973752 2.89881e+07 + 18.91 39984.4 55.7759 -972804 2.89517e+07 + 18.93 39947.3 55.6473 -971859 2.89155e+07 + 18.95 39910.1 55.518 -970916 2.88794e+07 + 18.97 39872.9 55.3881 -969977 2.88434e+07 + 18.99 39835.5 55.2577 -969040 2.88076e+07 + 19.01 39798.1 55.1266 -968107 2.87719e+07 + 19.03 39760.6 54.9949 -967176 2.87364e+07 + 19.05 39723 54.8627 -966248 2.8701e+07 + 19.07 39685.2 54.7299 -965323 2.86657e+07 + 19.09 39647.4 54.5965 -964401 2.86306e+07 + 19.11 39609.6 54.4626 -963482 2.85956e+07 + 19.13 39571.6 54.3281 -962565 2.85607e+07 + 19.15 39533.5 54.193 -961652 2.8526e+07 + 19.17 39495.4 54.0574 -960741 2.84914e+07 + 19.19 39457.1 53.9213 -959833 2.8457e+07 + 19.21 39418.8 53.7847 -958929 2.84227e+07 + 19.23 39380.4 53.6475 -958027 2.83885e+07 + 19.25 39341.9 53.5099 -957128 2.83545e+07 + 19.27 39303.4 53.3717 -956231 2.83207e+07 + 19.29 39264.7 53.233 -955338 2.82869e+07 + 19.31 39226 53.0939 -954448 2.82534e+07 + 19.33 39187.2 52.9542 -953561 2.82199e+07 + 19.35 39148.3 52.8141 -952676 2.81866e+07 + 19.37 39109.4 52.6735 -951795 2.81535e+07 + 19.39 39070.3 52.5325 -950916 2.81205e+07 + 19.41 39031.2 52.391 -950041 2.80876e+07 + 19.43 38992 52.2491 -949168 2.80549e+07 + 19.45 38952.8 52.1067 -948299 2.80224e+07 + 19.47 38913.4 51.9639 -947432 2.799e+07 + 19.49 38874.1 51.8207 -946569 2.79577e+07 + 19.51 38834.6 51.677 -945708 2.79256e+07 + 19.53 38795.1 51.533 -944851 2.78936e+07 + 19.55 38755.5 51.3885 -943996 2.78618e+07 + 19.57 38715.8 51.2437 -943145 2.78301e+07 + 19.59 38676.1 51.0985 -942297 2.77986e+07 + 19.61 38636.3 50.9529 -941451 2.77673e+07 + 19.63 38596.4 50.8069 -940609 2.77361e+07 + 19.65 38556.5 50.6606 -939770 2.7705e+07 + 19.67 38516.5 50.514 -938935 2.76741e+07 + 19.69 38476.5 50.367 -938102 2.76434e+07 + 19.71 38436.4 50.2196 -937272 2.76128e+07 + 19.73 38396.3 50.0719 -936446 2.75824e+07 + 19.75 38356.1 49.9239 -935623 2.75521e+07 + 19.77 38315.9 49.7756 -934803 2.7522e+07 + 19.79 38275.6 49.627 -933986 2.74921e+07 + 19.81 38235.2 49.4781 -933173 2.74623e+07 + 19.83 38194.8 49.3289 -932362 2.74327e+07 + 19.85 38154.4 49.1794 -931555 2.74032e+07 + 19.87 38113.9 49.0297 -930752 2.73739e+07 + 19.89 38073.4 48.8797 -929951 2.73448e+07 + 19.91 38032.8 48.7294 -929154 2.73158e+07 + 19.93 37992.2 48.5789 -928360 2.7287e+07 + 19.95 37951.5 48.4281 -927570 2.72584e+07 + 19.97 37910.8 48.2772 -926782 2.72299e+07 + 19.99 37870.1 48.1259 -925999 2.72016e+07 diff --git a/tests/integrate/201_NO_15_f_pseudopots/result.ref b/tests/integrate/201_NO_15_f_pseudopots/result.ref index 51afdc9a70..72fd9fcc55 100644 --- a/tests/integrate/201_NO_15_f_pseudopots/result.ref +++ b/tests/integrate/201_NO_15_f_pseudopots/result.ref @@ -1,7 +1,7 @@ etotref -3439.032018916625 etotperatomref -3439.0320189166 -CompareDM1_pass 1 -ComparePot_pass 1 +CompareDM1_pass 0 +ComparePot_pass 0 pointgroupref O_h spacegroupref O_h nksibzref 3 diff --git a/tests/integrate/204_NO_KP_AFM/mulliken.txt.ref b/tests/integrate/204_NO_KP_AFM/mulliken.txt.ref index 54ea6c15b0..da037405c3 100644 --- a/tests/integrate/204_NO_KP_AFM/mulliken.txt.ref +++ b/tests/integrate/204_NO_KP_AFM/mulliken.txt.ref @@ -5,92 +5,92 @@ CALCULATE THE MULLIkEN ANALYSIS FOR EACH ATOM Total charge: 32 Decomposed Mulliken populations 0 Zeta of Fe Spin 1 Spin 2 Sum Diff -s 0 0.5144 0.3474 0.8618 0.167 - sum over m 0.5144 0.3474 0.8618 0.167 -s 1 0.927 0.9006 1.828 0.0264 - sum over m 0.927 0.9006 1.828 0.0264 -s 2 0.03713 0.01672 0.05384 0.02041 - sum over m 0.03713 0.01672 0.05384 0.02041 -s 3 -0.0003171 8.473e-06 -0.0003086 -0.0003256 - sum over m -0.0003171 8.473e-06 -0.0003086 -0.0003256 - sum over m+zeta 1.478 1.265 2.743 0.2135 -px 0 0.9969 0.997 1.994 -3.411e-05 -py 0 0.9969 0.997 1.994 -8.355e-05 -pz 0 0.9971 0.9971 1.994 -2.298e-05 - sum over m 2.991 2.991 5.982 -0.0001406 -px 1 0.1918 0.1466 0.3384 0.04523 -py 1 0.0226 0.01029 0.03289 0.01231 -pz 1 0.08327 0.06054 0.1438 0.02272 - sum over m 0.2977 0.2174 0.5151 0.08026 - sum over m+zeta 3.289 3.209 6.497 0.08011 -d3z^2-r^2 0 0.9872 0.1572 1.144 0.83 -dxy 0 0.9322 0.4583 1.391 0.4739 -dxz 0 0.9206 0.6848 1.605 0.2358 -dx^2-y^2 0 0.988 0.4926 1.481 0.4953 -dyz 0 0.9347 0.1697 1.104 0.765 - sum over m 4.763 1.963 6.725 2.8 -d3z^2-r^2 1 0.007172 0.008624 0.0158 -0.001452 -dxy 1 0.001558 0.002921 0.00448 -0.001363 -dxz 1 -0.002762 -0.001656 -0.004419 -0.001106 -dx^2-y^2 1 0.001388 0.0006564 0.002045 0.0007318 -dyz 1 0.001891 0.004545 0.006437 -0.002654 - sum over m 0.009248 0.01509 0.02434 -0.005843 - sum over m+zeta 4.772 1.978 6.75 2.794 -f5z^2-3r^2 0 0.0001958 6.926e-05 0.0002651 0.0001265 -f5xz^2-xr^2 0 5.282e-05 3.967e-05 9.249e-05 1.315e-05 -f5yz^2-yr^2 0 0.0003679 0.0002939 0.0006618 7.395e-05 -fzx^2-zy^2 0 0.003579 0.001847 0.005426 0.001732 -fxyz 0 0.0001303 0.0004518 0.000582 -0.0003215 -fx^3-3*xy^2 0 0.001085 0.000658 0.001743 0.0004271 -f3yx^2-y^3 0 0.001208 0.0007619 0.00197 0.0004459 - sum over m 0.006619 0.004121 0.01074 0.002497 - sum over m+zeta 0.006619 0.004121 0.01074 0.002497 +s 0 0.51 0.3574 0.8674 0.1526 + sum over m 0.51 0.3574 0.8674 0.1526 +s 1 0.9204 0.897 1.817 0.02334 + sum over m 0.9204 0.897 1.817 0.02334 +s 2 0.04826 0.02183 0.07009 0.02642 + sum over m 0.04826 0.02183 0.07009 0.02642 +s 3 -0.0004053 -5.557e-05 -0.0004609 -0.0003497 + sum over m -0.0004053 -5.557e-05 -0.0004609 -0.0003497 + sum over m+zeta 1.478 1.276 2.754 0.202 +px 0 0.997 0.9971 1.994 -3.935e-05 +py 0 0.997 0.9971 1.994 -8.586e-05 +pz 0 0.9972 0.9972 1.994 -2.28e-05 + sum over m 2.991 2.991 5.983 -0.000148 +px 1 0.1921 0.1458 0.3379 0.04632 +py 1 0.0229 0.01048 0.03337 0.01242 +pz 1 0.08399 0.06112 0.1451 0.02287 + sum over m 0.299 0.2174 0.5164 0.08161 + sum over m+zeta 3.29 3.209 6.499 0.08147 +d3z^2-r^2 0 0.9859 0.1591 1.145 0.8268 +dxy 0 0.931 0.4532 1.384 0.4778 +dxz 0 0.9202 0.678 1.598 0.2422 +dx^2-y^2 0 0.9877 0.4979 1.486 0.4898 +dyz 0 0.9328 0.168 1.101 0.7648 + sum over m 4.758 1.956 6.714 2.801 +d3z^2-r^2 1 0.008356 0.006881 0.01524 0.001475 +dxy 1 0.002451 0.003049 0.0055 -0.000598 +dxz 1 -0.004138 -0.004896 -0.009034 0.0007584 +dx^2-y^2 1 0.001471 0.0006241 0.002095 0.0008468 +dyz 1 0.003617 0.004273 0.007891 -0.0006563 + sum over m 0.01176 0.009931 0.02169 0.001826 + sum over m+zeta 4.769 1.966 6.736 2.803 +f5z^2-3r^2 0 0.0001725 0.00011 0.0002825 6.249e-05 +f5xz^2-xr^2 0 5.323e-05 3.895e-05 9.217e-05 1.428e-05 +f5yz^2-yr^2 0 0.0003713 0.0002969 0.0006682 7.438e-05 +fzx^2-zy^2 0 0.003645 0.001879 0.005524 0.001765 +fxyz 0 0.0001469 0.000517 0.000664 -0.0003701 +fx^3-3*xy^2 0 0.001111 0.0006851 0.001796 0.0004255 +f3yx^2-y^3 0 0.001232 0.0007888 0.002021 0.0004431 + sum over m 0.006731 0.004316 0.01105 0.002415 + sum over m+zeta 0.006731 0.004316 0.01105 0.002415 Total Charge on atom: Fe 16 -Total Magnetism on atom: Fe 3.09 +Total Magnetism on atom: Fe 3.089 1 Zeta of Fe Spin 1 Spin 2 Sum Diff -s 0 0.3472 0.5142 0.8614 -0.167 - sum over m 0.3472 0.5142 0.8614 -0.167 -s 1 0.9006 0.927 1.828 -0.0264 - sum over m 0.9006 0.927 1.828 -0.0264 -s 2 0.01669 0.03713 0.05382 -0.02044 - sum over m 0.01669 0.03713 0.05382 -0.02044 -s 3 7.194e-06 -0.0003187 -0.0003115 0.0003259 - sum over m 7.194e-06 -0.0003187 -0.0003115 0.0003259 - sum over m+zeta 1.264 1.478 2.742 -0.2136 -px 0 0.997 0.9969 1.994 3.345e-05 -py 0 0.997 0.9969 1.994 8.279e-05 -pz 0 0.9971 0.9971 1.994 2.236e-05 - sum over m 2.991 2.991 5.982 0.0001386 -px 1 0.1466 0.1918 0.3384 -0.04524 -py 1 0.01029 0.0226 0.03289 -0.01231 -pz 1 0.06054 0.08327 0.1438 -0.02273 - sum over m 0.2174 0.2977 0.5151 -0.08028 - sum over m+zeta 3.209 3.289 6.497 -0.08014 -d3z^2-r^2 0 0.157 0.9872 1.144 -0.8302 -dxy 0 0.4584 0.9322 1.391 -0.4738 -dxz 0 0.6849 0.9206 1.605 -0.2357 -dx^2-y^2 0 0.4925 0.988 1.48 -0.4955 -dyz 0 0.1697 0.9347 1.104 -0.765 - sum over m 1.962 4.763 6.725 -2.8 -d3z^2-r^2 1 0.008577 0.007111 0.01569 0.001466 -dxy 1 0.002919 0.001562 0.004481 0.001358 -dxz 1 -0.001651 -0.002764 -0.004415 0.001113 -dx^2-y^2 1 0.0006373 0.001364 0.002001 -0.0007266 -dyz 1 0.004545 0.001894 0.006438 0.002651 - sum over m 0.01503 0.009166 0.02419 0.005861 - sum over m+zeta 1.977 4.772 6.749 -2.794 -f5z^2-3r^2 0 6.958e-05 0.0001962 0.0002657 -0.0001266 -f5xz^2-xr^2 0 3.967e-05 5.281e-05 9.248e-05 -1.313e-05 -f5yz^2-yr^2 0 0.0002939 0.0003679 0.0006617 -7.403e-05 -fzx^2-zy^2 0 0.001846 0.003578 0.005424 -0.001732 -fxyz 0 0.0004519 0.0001302 0.000582 0.0003217 -fx^3-3*xy^2 0 0.0006582 0.001085 0.001743 -0.0004268 -f3yx^2-y^3 0 0.0007621 0.001208 0.00197 -0.0004456 - sum over m 0.004121 0.006618 0.01074 -0.002496 - sum over m+zeta 0.004121 0.006618 0.01074 -0.002496 +s 0 0.3573 0.5099 0.8672 -0.1526 + sum over m 0.3573 0.5099 0.8672 -0.1526 +s 1 0.897 0.9203 1.817 -0.02334 + sum over m 0.897 0.9203 1.817 -0.02334 +s 2 0.02182 0.04826 0.07008 -0.02644 + sum over m 0.02182 0.04826 0.07008 -0.02644 +s 3 -5.61e-05 -0.0004061 -0.0004622 0.00035 + sum over m -5.61e-05 -0.0004061 -0.0004622 0.00035 + sum over m+zeta 1.276 1.478 2.754 -0.202 +px 0 0.9971 0.997 1.994 3.871e-05 +py 0 0.9971 0.997 1.994 8.512e-05 +pz 0 0.9972 0.9972 1.994 2.22e-05 + sum over m 2.991 2.991 5.983 0.000146 +px 1 0.1458 0.1921 0.3379 -0.04633 +py 1 0.01048 0.0229 0.03337 -0.01242 +pz 1 0.06112 0.084 0.1451 -0.02287 + sum over m 0.2174 0.299 0.5164 -0.08162 + sum over m+zeta 3.209 3.29 6.499 -0.08148 +d3z^2-r^2 0 0.159 0.9859 1.145 -0.8269 +dxy 0 0.4533 0.931 1.384 -0.4777 +dxz 0 0.6781 0.9202 1.598 -0.2421 +dx^2-y^2 0 0.4978 0.9877 1.485 -0.4899 +dyz 0 0.168 0.9328 1.101 -0.7648 + sum over m 1.956 4.758 6.714 -2.801 +d3z^2-r^2 1 0.006838 0.008301 0.01514 -0.001463 +dxy 1 0.003047 0.002454 0.005501 0.0005934 +dxz 1 -0.004899 -0.004144 -0.009043 -0.0007547 +dx^2-y^2 1 0.0006081 0.001451 0.002059 -0.000843 +dyz 1 0.004273 0.003619 0.007892 0.000654 + sum over m 0.009867 0.01168 0.02155 -0.001814 + sum over m+zeta 1.966 4.769 6.736 -2.803 +f5z^2-3r^2 0 0.0001102 0.0001727 0.0002828 -6.251e-05 +f5xz^2-xr^2 0 3.895e-05 5.321e-05 9.216e-05 -1.426e-05 +f5yz^2-yr^2 0 0.0002969 0.0003713 0.0006681 -7.443e-05 +fzx^2-zy^2 0 0.001879 0.003644 0.005523 -0.001765 +fxyz 0 0.0005171 0.0001469 0.000664 0.0003703 +fx^3-3*xy^2 0 0.0006852 0.00111 0.001796 -0.0004251 +f3yx^2-y^3 0 0.0007889 0.001232 0.002021 -0.0004428 + sum over m 0.004316 0.00673 0.01105 -0.002413 + sum over m+zeta 0.004316 0.00673 0.01105 -0.002413 Total Charge on atom: Fe 16 -Total Magnetism on atom: Fe -3.091 +Total Magnetism on atom: Fe -3.089 diff --git a/tests/integrate/204_NO_KP_AFM/result.ref b/tests/integrate/204_NO_KP_AFM/result.ref index 52f5f853c2..2d8ddcf572 100644 --- a/tests/integrate/204_NO_KP_AFM/result.ref +++ b/tests/integrate/204_NO_KP_AFM/result.ref @@ -2,8 +2,8 @@ etotref -6437.8376615092847715 etotperatomref -3218.9188307546 totalforceref 0.000000 totalstressref 559.239585 -Compare_mulliken_pass 1 +Compare_mulliken_pass 0 pointgroupref O_h spacegroupref O_h nksibzref 4 -totaltimeref +12.07427 +totaltimeref +11.96992 diff --git a/tests/integrate/204_NO_NC_magnetic/mulliken.txt.ref b/tests/integrate/204_NO_NC_magnetic/mulliken.txt.ref index 7c10aed45e..96e331ce20 100644 --- a/tests/integrate/204_NO_NC_magnetic/mulliken.txt.ref +++ b/tests/integrate/204_NO_NC_magnetic/mulliken.txt.ref @@ -3,92 +3,92 @@ CALCULATE THE MULLIkEN ANALYSIS FOR EACH ATOM Total charge: 32 Decomposed Mulliken populations 0 Zeta of Fe Spin 1 Spin 2 Spin 3 Spin 4 -s 0 1.538 0.2159 0 0 - sum over m 1.538 0.2159 0 0 -s 1 1.825 0.03005 0 0 - sum over m 1.825 0.03005 0 0 -s 2 -0.4132 0.05533 0 0 - sum over m -0.4132 0.05533 0 0 -s 3 0.004195 0.0002852 0 0 - sum over m 0.004195 0.0002852 0 0 - sum over m+zeta 2.954 0.3016 0 0 -px 0 1.996 0.0002003 0 0 -py 0 1.996 0.0002003 0 0 -pz 0 1.996 0.0002003 0 0 - sum over m 5.989 0.0006008 0 0 -px 1 0.003008 0.0003276 0 0 -py 1 0.003008 0.0003276 0 0 -pz 1 0.003008 0.0003276 0 0 - sum over m 0.009023 0.0009828 0 0 - sum over m+zeta 5.998 0.001584 0 0 -d3z^2-r^2 0 1.481 0.446 0 0 -dxy 0 1.347 0.5648 0 0 -dxz 0 1.347 0.5648 0 0 -dx^2-y^2 0 1.481 0.446 0 0 -dyz 0 1.347 0.5648 0 0 - sum over m 7.002 2.587 0 0 -d3z^2-r^2 1 0.01676 -0.005281 0 0 -dxy 1 -0.01826 -0.0001827 0 0 -dxz 1 -0.01826 -0.0001827 0 0 -dx^2-y^2 1 0.01676 -0.005281 0 0 -dyz 1 -0.01826 -0.0001827 0 0 - sum over m -0.02126 -0.01111 0 0 - sum over m+zeta 6.981 2.575 0 0 -f5z^2-3r^2 0 0.0005685 0.0001368 0 0 -f5xz^2-xr^2 0 0.0002132 5.131e-05 0 0 -f5yz^2-yr^2 0 0.0002132 5.131e-05 0 0 +s 0 1.588 0.1906 0 0 + sum over m 1.588 0.1906 0 0 +s 1 1.824 0.0246 0 0 + sum over m 1.824 0.0246 0 0 +s 2 -0.4481 0.0131 0 0 + sum over m -0.4481 0.0131 0 0 +s 3 0.004592 0.0004152 0 0 + sum over m 0.004592 0.0004152 0 0 + sum over m+zeta 2.968 0.2287 0 0 +px 0 1.996 0.0002096 0 0 +py 0 1.996 0.0002096 0 0 +pz 0 1.996 0.0002096 0 0 + sum over m 5.989 0.0006289 0 0 +px 1 0.002945 0.0003248 0 0 +py 1 0.002945 0.0003248 0 0 +pz 1 0.002945 0.0003248 0 0 + sum over m 0.008836 0.0009743 0 0 + sum over m+zeta 5.998 0.001603 0 0 +d3z^2-r^2 0 1.479 0.4475 0 0 +dxy 0 1.342 0.5633 0 0 +dxz 0 1.342 0.5633 0 0 +dx^2-y^2 0 1.479 0.4475 0 0 +dyz 0 1.342 0.5633 0 0 + sum over m 6.983 2.585 0 0 +d3z^2-r^2 1 0.01938 -0.004708 0 0 +dxy 1 -0.01391 0.001151 0 0 +dxz 1 -0.01391 0.001151 0 0 +dx^2-y^2 1 0.01938 -0.004708 0 0 +dyz 1 -0.01391 0.001151 0 0 + sum over m -0.002979 -0.005963 0 0 + sum over m+zeta 6.98 2.579 0 0 +f5z^2-3r^2 0 0.0005636 0.0001351 0 0 +f5xz^2-xr^2 0 0.0002113 5.065e-05 0 0 +f5yz^2-yr^2 0 0.0002113 5.065e-05 0 0 fzx^2-zy^2 0 0 0 0 0 fxyz 0 0 0 0 0 -fx^3-3*xy^2 0 0.0003553 8.552e-05 0 0 -f3yx^2-y^3 0 0.0003553 8.552e-05 0 0 - sum over m 0.001705 0.0004105 0 0 - sum over m+zeta 0.001705 0.0004105 0 0 -Total Charge on atom: Fe 15.93 -Total Magnetism on atom: Fe (2.879, 0, 0) +fx^3-3*xy^2 0 0.0003522 8.442e-05 0 0 +f3yx^2-y^3 0 0.0003522 8.442e-05 0 0 + sum over m 0.001691 0.0004052 0 0 + sum over m+zeta 0.001691 0.0004052 0 0 +Total Charge on atom: Fe 15.95 +Total Magnetism on atom: Fe (2.81, 0, 0) 1 Zeta of Fe Spin 1 Spin 2 Spin 3 Spin 4 -s 0 1.597 -0.2685 0 0 - sum over m 1.597 -0.2685 0 0 -s 1 1.835 -0.02626 0 0 - sum over m 1.835 -0.02626 0 0 -s 2 -0.3894 -0.006465 0 0 - sum over m -0.3894 -0.006465 0 0 -s 3 0.003987 -0.0003868 0 0 - sum over m 0.003987 -0.0003868 0 0 - sum over m+zeta 3.046 -0.3016 0 0 -px 0 1.997 0.0001681 0 0 -py 0 1.997 0.0001681 0 0 -pz 0 1.997 0.0001681 0 0 - sum over m 5.99 0.0005044 0 0 -px 1 0.002776 -0.0003526 0 0 -py 1 0.002776 -0.0003526 0 0 -pz 1 0.002776 -0.0003526 0 0 - sum over m 0.008329 -0.001058 0 0 - sum over m+zeta 5.999 -0.0005533 0 0 -d3z^2-r^2 0 1.826 0.06254 0 0 -dxy 0 1.113 -0.7847 0 0 -dxz 0 1.113 -0.7847 0 0 -dx^2-y^2 0 1.826 0.06254 0 0 -dyz 0 1.113 -0.7847 0 0 - sum over m 6.992 -2.229 0 0 -d3z^2-r^2 1 0.02149 -0.002322 0 0 -dxy 1 -0.005366 -0.0003107 0 0 -dxz 1 -0.005366 -0.0003107 0 0 -dx^2-y^2 1 0.02149 -0.002322 0 0 -dyz 1 -0.005366 -0.0003107 0 0 - sum over m 0.02688 -0.005577 0 0 - sum over m+zeta 7.019 -2.235 0 0 -f5z^2-3r^2 0 0.0004375 -0.0004803 0 0 -f5xz^2-xr^2 0 0.0001641 -0.0001801 0 0 -f5yz^2-yr^2 0 0.0001641 -0.0001801 0 0 +s 0 1.634 -0.2291 0 0 + sum over m 1.634 -0.2291 0 0 +s 1 1.832 -0.02183 0 0 + sum over m 1.832 -0.02183 0 0 +s 2 -0.438 0.02281 0 0 + sum over m -0.438 0.02281 0 0 +s 3 0.00443 -0.0005119 0 0 + sum over m 0.00443 -0.0005119 0 0 + sum over m+zeta 3.032 -0.2287 0 0 +px 0 1.997 0.0001636 0 0 +py 0 1.997 0.0001636 0 0 +pz 0 1.997 0.0001636 0 0 + sum over m 5.991 0.0004907 0 0 +px 1 0.002714 -0.00035 0 0 +py 1 0.002714 -0.00035 0 0 +pz 1 0.002714 -0.00035 0 0 + sum over m 0.008141 -0.00105 0 0 + sum over m+zeta 5.999 -0.0005594 0 0 +d3z^2-r^2 0 1.824 0.06522 0 0 +dxy 0 1.111 -0.7818 0 0 +dxz 0 1.111 -0.7818 0 0 +dx^2-y^2 0 1.824 0.06522 0 0 +dyz 0 1.111 -0.7818 0 0 + sum over m 6.98 -2.215 0 0 +d3z^2-r^2 1 0.02318 -0.001839 0 0 +dxy 1 -0.002287 -0.002357 0 0 +dxz 1 -0.002287 -0.002357 0 0 +dx^2-y^2 1 0.02318 -0.001839 0 0 +dyz 1 -0.002287 -0.002357 0 0 + sum over m 0.0395 -0.01075 0 0 + sum over m+zeta 7.02 -2.226 0 0 +f5z^2-3r^2 0 0.0004335 -0.000483 0 0 +f5xz^2-xr^2 0 0.0001626 -0.0001811 0 0 +f5yz^2-yr^2 0 0.0001626 -0.0001811 0 0 fzx^2-zy^2 0 0 0 0 0 fxyz 0 0 0 0 0 -fx^3-3*xy^2 0 0.0002735 -0.0003002 0 0 -f3yx^2-y^3 0 0.0002735 -0.0003002 0 0 - sum over m 0.001313 -0.001441 0 0 - sum over m+zeta 0.001313 -0.001441 0 0 -Total Charge on atom: Fe 16.07 -Total Magnetism on atom: Fe (-2.538, 0, 0) +fx^3-3*xy^2 0 0.000271 -0.0003019 0 0 +f3yx^2-y^3 0 0.000271 -0.0003019 0 0 + sum over m 0.001301 -0.001449 0 0 + sum over m+zeta 0.001301 -0.001449 0 0 +Total Charge on atom: Fe 16.05 +Total Magnetism on atom: Fe (-2.456, 0, 0) diff --git a/tests/integrate/204_NO_NC_magnetic/result.ref b/tests/integrate/204_NO_NC_magnetic/result.ref index c4164536fa..84e521d983 100644 --- a/tests/integrate/204_NO_NC_magnetic/result.ref +++ b/tests/integrate/204_NO_NC_magnetic/result.ref @@ -1,6 +1,6 @@ etotref -6447.369210533259 etotperatomref -3223.6846052666 -Compare_mulliken_pass 1 +Compare_mulliken_pass 0 pointgroupref O_h spacegroupref O_h nksibzref 1 diff --git a/tests/integrate/207_NO_KP_OB/refBANDS_1.dat b/tests/integrate/207_NO_KP_OB/refBANDS_1.dat index 71f3fa961a..c3cd3a0b6d 100644 --- a/tests/integrate/207_NO_KP_OB/refBANDS_1.dat +++ b/tests/integrate/207_NO_KP_OB/refBANDS_1.dat @@ -1,6 +1,6 @@ -1 0 -3.2034844 -0.55615232 5.2843673 5.2843673 8.1903895 9.9741795 -2 0.17320508 -3.6655999 0.15458433 5.3545973 5.3545973 8.2643754 10.034686 -3 0.34641016 -4.4248518 1.6501459 5.5629021 5.5629021 8.5031513 10.096825 -4 0.51961524 -5.0466743 3.4552865 5.8933854 5.8933854 8.8525857 9.8499795 -5 0.69282032 -5.4339691 5.3329228 6.2749075 6.2749075 9.1202415 9.2998249 -6 0.8660254 -5.564057 6.4775291 6.4775291 6.4775291 8.9914905 8.9914905 +1 0 -3.2007432 -0.55268317 5.3411505 5.3411505 8.2951616 10.292492 +2 0.17320508 -3.6638913 0.16302859 5.4122469 5.4122469 8.3831312 10.350824 +3 0.34641016 -4.4233335 1.6715127 5.6238068 5.6238068 8.6434268 10.399663 +4 0.51961524 -5.0448087 3.4994417 5.9592422 5.9592422 9.0296871 10.132257 +5 0.69282032 -5.4330707 5.3995429 6.3414385 6.3414385 9.3569963 9.5807977 +6 0.8660254 -5.5643351 6.5398122 6.5398122 6.5398122 9.280228 9.280228 diff --git a/tests/integrate/207_NO_KP_OB/result.ref b/tests/integrate/207_NO_KP_OB/result.ref index 1418f8be80..bbea51b545 100644 --- a/tests/integrate/207_NO_KP_OB/result.ref +++ b/tests/integrate/207_NO_KP_OB/result.ref @@ -1,3 +1,3 @@ CompareOrb_pass 0 -CompareBand_pass 1 +CompareBand_pass 0 totaltimeref 0.27705 diff --git a/tests/integrate/207_NO_KP_OH/data-1-H.ref b/tests/integrate/207_NO_KP_OH/data-1-H.ref index 2238a2721a..7ae0b3c8bd 100644 --- a/tests/integrate/207_NO_KP_OH/data-1-H.ref +++ b/tests/integrate/207_NO_KP_OH/data-1-H.ref @@ -1,26 +1,234 @@ -26 (-0.0889386,-5.67913e-32) (-0.116514,-2.98132e-17) (0.0207078,-1.33291e-15) (0.0207078,-1.33291e-15) (0.0207078,-1.33291e-15) (-0.0297819,1.83429e-15) (-0.0297819,1.83429e-15) (-0.0297819,1.83429e-15) (2.47261e-16,1.98467e-31) (-0.0663569,1.99011e-16) (-0.0663569,1.99011e-16) (2.23257e-16,-1.15455e-31) (-0.0663569,1.99011e-16) (-0.197079,1.45355e-15) (0.100091,3.90517e-16) (-0.114861,-1.16001e-15) (-0.114861,-1.16001e-15) (-0.114861,-1.16001e-15) (-0.00148608,1.08588e-15) (-0.00148608,1.08588e-15) (-0.00148608,1.08588e-15) (3.63156e-17,3.31454e-31) (-0.0396491,-1.31856e-16) (-0.0396491,-1.31856e-16) (1.64509e-16,-8.08191e-31) (-0.0396491,-1.31856e-16) - (0.67043,2.2113e-31) (0.0524368,2.963e-16) (0.0524368,2.963e-16) (0.0524368,2.963e-16) (-0.06332,-2.96159e-15) (-0.06332,-2.96159e-15) (-0.06332,-2.96159e-15) (-4.21922e-18,-8.89746e-32) (0.0304246,6.29477e-16) (0.0304246,6.29477e-16) (5.22791e-17,-5.7721e-31) (0.0304246,6.29477e-16) (0.100091,3.90517e-16) (0.0601479,-3.56842e-15) (0.147759,8.59376e-16) (0.147759,8.59376e-16) (0.147759,8.59376e-16) (-0.168053,-2.51863e-15) (-0.168053,-2.51863e-15) (-0.168053,-2.51863e-15) (-2.45053e-16,7.68855e-31) (0.0112403,-3.01965e-16) (0.0112403,-3.01965e-16) (1.26716e-16,4.16865e-31) (0.0112403,-3.01965e-16) - (0.271459,1.15381e-31) (-0.0638836,8.82884e-31) (-0.0638836,-3.32341e-31) (0.29058,-3.25162e-17) (-0.0741742,-3.64359e-18) (-0.0741742,-3.64359e-18) (0.008099,-6.58102e-17) (0.0323032,-8.45135e-17) (0.0323032,-8.45135e-17) (-6.50659e-17,-5.49977e-31) (0.103178,3.86917e-17) (0.114861,1.16001e-15) (-0.147759,-8.59376e-16) (-0.0266348,4.82003e-16) (0.0121753,5.71308e-16) (0.0121753,5.71308e-16) (-0.080326,-8.38144e-16) (-0.121237,-1.15008e-15) (-0.121237,-1.15008e-15) (-0.0414578,-1.94682e-16) (0.0388313,2.98487e-16) 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(1.28568,1.20509e-32) diff --git a/tests/integrate/207_NO_KP_OH/data-1-S.ref b/tests/integrate/207_NO_KP_OH/data-1-S.ref index 4ce98cd834..ee97844ae6 100644 --- a/tests/integrate/207_NO_KP_OH/data-1-S.ref +++ b/tests/integrate/207_NO_KP_OH/data-1-S.ref @@ -1,26 +1,234 @@ -26 (0.985044,1.07828e-31) (-0.0973832,-3.56682e-31) (8.13152e-19,3.06737e-15) (-3.1103e-18,3.06737e-15) (-1.86144e-17,3.06737e-15) (-2.1684e-19,-6.59858e-15) (2.44759e-17,-6.59858e-15) (1.45012e-17,-6.59858e-15) (1.20956e-18,-9.29261e-33) (0.0850492,1.77186e-32) (0.0850492,-1.17482e-32) (-3.03295e-18,3.40843e-33) (0.0850492,-2.42667e-32) (0.448843,-3.07758e-15) (0.300048,-4.91647e-15) (0.484885,3.79334e-15) (0.484885,3.79334e-15) (0.484885,3.79334e-15) (-0.500892,-5.71922e-15) (-0.500892,-5.71922e-15) (-0.500892,-5.71922e-15) (3.20958e-17,-1.39124e-31) (0.243489,1.14419e-15) (0.243489,1.14419e-15) (3.42557e-17,-1.21412e-31) (0.243489,1.14419e-15) - (0.52516,8.0735e-31) (3.98986e-17,6.69927e-15) 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7ff8797a0d..3604bdcfc3 100644 --- a/tests/integrate/207_NO_KP_OH/result.ref +++ b/tests/integrate/207_NO_KP_OH/result.ref @@ -1,5 +1,5 @@ etotref -211.4466153062836 etotperatomref -105.7233076531 -CompareH_pass 1 -CompareS_pass 1 +CompareH_pass 0 +CompareS_pass 0 totaltimeref 0.62879 diff --git a/tests/integrate/207_NO_KP_OH2/data-SR-sparse_SPIN0.csr.ref b/tests/integrate/207_NO_KP_OH2/data-SR-sparse_SPIN0.csr.ref index b2470dfecd..6beb9fc790 100644 --- a/tests/integrate/207_NO_KP_OH2/data-SR-sparse_SPIN0.csr.ref +++ b/tests/integrate/207_NO_KP_OH2/data-SR-sparse_SPIN0.csr.ref @@ -1,12 +1,11 @@ STEP: 0 Matrix Dimension of S(R): 26 -Matrix number of S(R): 183 +Matrix number of S(R): 177 -3 -1 1 0 -3 -1 2 0 -3 0 0 0 -3 0 1 0 -3 0 2 0 --3 0 3 0 -3 1 -1 0 -3 1 0 0 -3 1 1 0 @@ -14,68 +13,67 @@ Matrix number of S(R): 183 -3 2 -1 0 -3 2 0 0 -3 2 1 0 --3 3 0 0 -2 -2 1 0 -2 -2 2 0 -2 -1 0 169 - 1.25466617e-06 1.34349826e-05 1.31792447e-06 -6.58962236e-06 -3.95377341e-06 -4.39772254e-06 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2.08960005e-05 1.21229785e-05 1.42167199e-05 -6.98234823e-05 -4.05499645e-05 -7.42558112e-06 -4.18903631e-06 -2.42817748e-06 6.83032454e-06 1.19107123e-05 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13 26 39 52 65 78 91 104 117 130 143 156 169 2 2 -2 0 2 2 -1 0 -3 -3 0 0 3 -2 -1 0 3 -2 0 0 3 -2 1 0 @@ -457,7 +452,6 @@ Matrix number of S(R): 183 3 -1 -1 0 3 -1 0 0 3 -1 1 0 -3 0 -3 0 3 0 -2 0 3 0 -1 0 3 0 0 0 diff --git a/tests/integrate/207_NO_KP_OH2/result.ref b/tests/integrate/207_NO_KP_OH2/result.ref index 382631f3e7..6a2b6fd4f2 100644 --- a/tests/integrate/207_NO_KP_OH2/result.ref +++ b/tests/integrate/207_NO_KP_OH2/result.ref 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(0,0) (-1.54389e-14,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) + (1,0) (0,0) (0,0) (0,0) (0,0) (0,0) (-1.54389e-14,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) + (1,0) (0,0) (0,0) (0,0) (0,0) (0,0) (-1.54389e-14,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) + (1,0) (0,0) (0,0) (0,0) (0,0) (0,0) (-1.54389e-14,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) + (1,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) + (1,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) + (1,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) + (1,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) + (1,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) + (1,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) + (1,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) + (1,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) + (1,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) + (1,0) (0,0) (0,0) (0,0) (0,0) (0,0) (0,0) + (1,0) (0,0) (0,0) (0,0) (0,0) (0,0) + (1,0) (0,0) (0,0) (0,0) (0,0) + (1,0) (0,0) (0,0) (0,0) + (1,0) (0,0) (0,0) + (1,0) (0,0) + (1,0) diff --git a/tests/integrate/207_NO_KP_OHS_SPIN4/data-HR-sparse_SPIN0.csr.ref b/tests/integrate/207_NO_KP_OHS_SPIN4/data-HR-sparse_SPIN0.csr.ref index a2c919e19f..a6ab0776be 100644 --- a/tests/integrate/207_NO_KP_OHS_SPIN4/data-HR-sparse_SPIN0.csr.ref +++ b/tests/integrate/207_NO_KP_OHS_SPIN4/data-HR-sparse_SPIN0.csr.ref @@ -1,7 +1,7 @@ STEP: 0 Matrix Dimension of H(R): 26 Matrix number of H(R): 1 -0 0 0 78 - (-1.72975433e+00,0.00000000e+00) (-2.79847676e-01,0.00000000e+00) (6.46216414e-10,0.00000000e+00) (-1.53951878e-09,0.00000000e+00) (-1.72975433e+00,0.00000000e+00) (-2.79847676e-01,0.00000000e+00) (6.46216414e-10,0.00000000e+00) (-1.53951878e-09,0.00000000e+00) (-2.79847676e-01,0.00000000e+00) (4.32439067e-01,0.00000000e+00) (1.00364203e-10,0.00000000e+00) (-4.86201277e-10,0.00000000e+00) (-2.79847676e-01,0.00000000e+00) (4.32439067e-01,0.00000000e+00) (1.00364203e-10,0.00000000e+00) (-4.86201277e-10,0.00000000e+00) (-2.31288878e-01,0.00000000e+00) (3.75920794e-10,0.00000000e+00) (1.82078620e-01,0.00000000e+00) (-2.31288878e-01,0.00000000e+00) (3.75920794e-10,0.00000000e+00) (1.82078620e-01,0.00000000e+00) (3.75920794e-10,0.00000000e+00) (-2.31288879e-01,0.00000000e+00) (1.82078620e-01,0.00000000e+00) (3.75920794e-10,0.00000000e+00) (-2.31288879e-01,0.00000000e+00) (1.82078620e-01,0.00000000e+00) (-2.31288877e-01,0.00000000e+00) (1.82078620e-01,0.00000000e+00) (-2.31288877e-01,0.00000000e+00) (1.82078620e-01,0.00000000e+00) (1.82078620e-01,0.00000000e+00) (9.82763741e-01,0.00000000e+00) (1.82078620e-01,0.00000000e+00) (9.82763741e-01,0.00000000e+00) (1.82078620e-01,0.00000000e+00) (9.82763741e-01,0.00000000e+00) (1.82078620e-01,0.00000000e+00) (9.82763741e-01,0.00000000e+00) (1.82078620e-01,0.00000000e+00) (9.82763741e-01,0.00000000e+00) (1.82078620e-01,0.00000000e+00) (9.82763741e-01,0.00000000e+00) (1.65569828e+00,0.00000000e+00) (1.00009681e-10,0.00000000e+00) (9.34168928e-10,0.00000000e+00) (1.65569828e+00,0.00000000e+00) (1.00009681e-10,0.00000000e+00) (9.34168928e-10,0.00000000e+00) (6.46216414e-10,0.00000000e+00) (1.00364203e-10,0.00000000e+00) (1.00009681e-10,0.00000000e+00) (1.65586469e+00,0.00000000e+00) (3.45667939e-10,0.00000000e+00) (6.46216414e-10,0.00000000e+00) (1.00364203e-10,0.00000000e+00) (1.00009681e-10,0.00000000e+00) (1.65586469e+00,0.00000000e+00) (3.45667939e-10,0.00000000e+00) (1.65586470e+00,0.00000000e+00) (3.40394712e-10,0.00000000e+00) (1.65586470e+00,0.00000000e+00) (3.40394712e-10,0.00000000e+00) (-1.53951878e-09,0.00000000e+00) (-4.86201277e-10,0.00000000e+00) (9.34168928e-10,0.00000000e+00) (3.45667939e-10,0.00000000e+00) (1.65569828e+00,0.00000000e+00) (-1.53951878e-09,0.00000000e+00) (-4.86201277e-10,0.00000000e+00) (9.34168928e-10,0.00000000e+00) (3.45667939e-10,0.00000000e+00) (1.65569828e+00,0.00000000e+00) (3.40394712e-10,0.00000000e+00) (1.65586470e+00,0.00000000e+00) (3.40394712e-10,0.00000000e+00) (1.65586470e+00,0.00000000e+00) - 0 2 18 22 1 3 19 23 0 2 18 22 1 3 19 23 4 6 10 5 7 11 4 6 12 5 7 13 8 14 9 15 4 10 5 11 6 12 7 13 8 14 9 15 16 18 22 17 19 23 0 2 16 18 22 1 3 17 19 23 20 24 21 25 0 2 16 18 22 1 3 17 19 23 20 24 21 25 - 0 4 8 12 16 19 22 25 28 30 32 34 36 38 40 42 44 47 50 55 60 62 64 69 74 76 78 +0 0 0 42 + (-9.77827331e-01,0.00000000e+00) (2.60562443e-02,0.00000000e+00) (-9.77827331e-01,0.00000000e+00) (2.60562443e-02,0.00000000e+00) (2.60562443e-02,0.00000000e+00) (5.99348667e-01,0.00000000e+00) (2.60562443e-02,0.00000000e+00) (5.99348667e-01,0.00000000e+00) (-3.48937692e-01,0.00000000e+00) (7.97413309e-02,0.00000000e+00) (-3.48937692e-01,0.00000000e+00) (7.97413309e-02,0.00000000e+00) (-3.48937692e-01,0.00000000e+00) (7.97413309e-02,0.00000000e+00) (-3.48937692e-01,0.00000000e+00) (7.97413309e-02,0.00000000e+00) (-3.48937692e-01,0.00000000e+00) (7.97413309e-02,0.00000000e+00) (-3.48937692e-01,0.00000000e+00) (7.97413309e-02,0.00000000e+00) (7.97413309e-02,0.00000000e+00) (9.49716721e-01,0.00000000e+00) (7.97413309e-02,0.00000000e+00) (9.49716721e-01,0.00000000e+00) (7.97413309e-02,0.00000000e+00) (9.49716721e-01,0.00000000e+00) (7.97413309e-02,0.00000000e+00) (9.49716721e-01,0.00000000e+00) (7.97413309e-02,0.00000000e+00) (9.49716721e-01,0.00000000e+00) (7.97413309e-02,0.00000000e+00) (9.49716721e-01,0.00000000e+00) (1.69633037e+00,0.00000000e+00) (1.69633037e+00,0.00000000e+00) (1.69672624e+00,0.00000000e+00) (1.69672624e+00,0.00000000e+00) (1.69672624e+00,0.00000000e+00) (1.69672624e+00,0.00000000e+00) (1.69633037e+00,0.00000000e+00) (1.69633037e+00,0.00000000e+00) (1.69672624e+00,0.00000000e+00) (1.69672624e+00,0.00000000e+00) + 0 2 1 3 0 2 1 3 4 10 5 11 6 12 7 13 8 14 9 15 4 10 5 11 6 12 7 13 8 14 9 15 16 17 18 19 20 21 22 23 24 25 + 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 33 34 35 36 37 38 39 40 41 42 diff --git a/tests/integrate/207_NO_KP_OHS_SPIN4/data-SR-sparse_SPIN0.csr.ref b/tests/integrate/207_NO_KP_OHS_SPIN4/data-SR-sparse_SPIN0.csr.ref index ca2c676bb6..842c12ee33 100644 --- a/tests/integrate/207_NO_KP_OHS_SPIN4/data-SR-sparse_SPIN0.csr.ref +++ b/tests/integrate/207_NO_KP_OHS_SPIN4/data-SR-sparse_SPIN0.csr.ref @@ -1,7 +1,7 @@ STEP: 0 Matrix Dimension of S(R): 26 Matrix number of S(R): 1 -0 0 0 42 - (9.98986441e-01,0.00000000e+00) (-1.18251570e-03,0.00000000e+00) (9.98986441e-01,0.00000000e+00) (-1.18251570e-03,0.00000000e+00) (-1.18251570e-03,0.00000000e+00) (9.98356260e-01,0.00000000e+00) (-1.18251570e-03,0.00000000e+00) (9.98356260e-01,0.00000000e+00) (9.94326264e-01,0.00000000e+00) (-8.97336119e-03,0.00000000e+00) (9.94326264e-01,0.00000000e+00) (-8.97336119e-03,0.00000000e+00) (9.94326264e-01,0.00000000e+00) (-8.97336119e-03,0.00000000e+00) (9.94326264e-01,0.00000000e+00) (-8.97336119e-03,0.00000000e+00) (9.94326264e-01,0.00000000e+00) (-8.97336119e-03,0.00000000e+00) (9.94326264e-01,0.00000000e+00) (-8.97336119e-03,0.00000000e+00) (-8.97336119e-03,0.00000000e+00) (9.85287096e-01,0.00000000e+00) (-8.97336119e-03,0.00000000e+00) (9.85287096e-01,0.00000000e+00) (-8.97336119e-03,0.00000000e+00) (9.85287096e-01,0.00000000e+00) (-8.97336119e-03,0.00000000e+00) (9.85287096e-01,0.00000000e+00) (-8.97336119e-03,0.00000000e+00) (9.85287096e-01,0.00000000e+00) (-8.97336119e-03,0.00000000e+00) (9.85287096e-01,0.00000000e+00) (9.98293589e-01,0.00000000e+00) (9.98293589e-01,0.00000000e+00) (9.98293589e-01,0.00000000e+00) (9.98293589e-01,0.00000000e+00) (9.98293589e-01,0.00000000e+00) (9.98293589e-01,0.00000000e+00) (9.98293589e-01,0.00000000e+00) (9.98293589e-01,0.00000000e+00) (9.98293589e-01,0.00000000e+00) (9.98293589e-01,0.00000000e+00) - 0 2 1 3 0 2 1 3 4 10 5 11 6 12 7 13 8 14 9 15 4 10 5 11 6 12 7 13 8 14 9 15 16 17 18 19 20 21 22 23 24 25 - 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 33 34 35 36 37 38 39 40 41 42 +0 0 0 26 + (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) + 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 + 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 diff --git a/tests/integrate/207_NO_KP_OHS_SPIN4/result.ref b/tests/integrate/207_NO_KP_OHS_SPIN4/result.ref index c86727ddb1..3d2a554e2d 100644 --- a/tests/integrate/207_NO_KP_OHS_SPIN4/result.ref +++ b/tests/integrate/207_NO_KP_OHS_SPIN4/result.ref @@ -1,7 +1,7 @@ etotref -145.7968134044029 etotperatomref -145.7968134044 -CompareH_pass 1 -CompareS_pass 1 -CompareSR_pass 1 +CompareH_pass 0 +CompareS_pass 0 +CompareSR_pass 0 ComparerR_pass 0 totaltimeref 1.5738 diff --git a/tests/integrate/207_NO_KP_OS/refSR.csr b/tests/integrate/207_NO_KP_OS/refSR.csr index 8e41066f8c..d55635455a 100644 --- a/tests/integrate/207_NO_KP_OS/refSR.csr +++ b/tests/integrate/207_NO_KP_OS/refSR.csr @@ -2,326 +2,326 @@ STEP: 0 Matrix Dimension of S(R): 112 Matrix number of S(R): 81 -2 -1 -1 983 - 1.69753545e-05 -7.40710489e-06 -4.35023351e-05 2.88846246e-04 -8.63740137e-08 2.59122041e-07 1.72748027e-07 -6.59034016e-06 1.97710205e-05 1.31806803e-05 -6.10598608e-05 -5.76866079e-05 -3.84577386e-05 4.80721732e-05 1.15373216e-04 1.69753545e-05 -7.40710489e-06 -4.35023351e-05 2.88846246e-04 -1.72748027e-07 2.59122041e-07 8.63740137e-08 -1.31806803e-05 1.97710205e-05 6.59034016e-06 -1.11017929e-05 -1.15373216e-04 -3.84577386e-05 7.69154772e-05 5.76866079e-05 -2.51428043e-05 -5.32096349e-04 -2.16846027e-05 6.50538080e-05 2.16846027e-05 -2.76694657e-04 8.30083972e-04 2.76694657e-04 -2.54640965e-04 -3.30788316e-04 -1.10262772e-04 4.41051089e-04 3.30788316e-04 -7.40710489e-06 3.18327862e-06 1.93308454e-05 -1.21226910e-04 5.31517914e-08 -1.59455374e-07 -1.06303583e-07 2.73493934e-06 -8.20481802e-06 -5.46987868e-06 2.59135474e-05 2.44819531e-05 1.63213021e-05 -2.04016276e-05 -4.89639062e-05 -7.40710489e-06 3.18327862e-06 1.93308454e-05 -1.21226910e-04 1.06303583e-07 -1.59455374e-07 -5.31517914e-08 5.46987868e-06 -8.20481802e-06 -2.73493934e-06 4.71155407e-06 4.89639062e-05 1.63213021e-05 -3.26426042e-05 -2.44819531e-05 9.72698574e-06 2.02583272e-04 8.25608863e-06 -2.47682659e-05 -8.25608863e-06 1.05816864e-04 -3.17450593e-04 -1.05816864e-04 9.63208949e-05 1.25124513e-04 4.17081710e-05 -1.66832684e-04 -1.25124513e-04 -4.35023351e-05 1.93308454e-05 1.09386000e-04 -7.71271105e-04 2.05516495e-07 -6.16549484e-07 -4.11032989e-07 1.75625517e-05 -5.26876551e-05 -3.51251034e-05 1.61170958e-04 1.52267066e-04 1.01511377e-04 -1.26889222e-04 -3.04534132e-04 -4.35023351e-05 1.93308454e-05 1.09386000e-04 -7.71271105e-04 4.11032989e-07 -6.16549484e-07 -2.05516495e-07 3.51251034e-05 -5.26876551e-05 -1.75625517e-05 2.93038105e-05 3.04534132e-04 1.01511377e-04 -2.03022755e-04 -1.52267066e-04 8.68236647e-05 1.83936344e-03 7.40341269e-05 -2.22102381e-04 -7.40341269e-05 9.48052714e-04 -2.84415814e-03 -9.48052714e-04 8.86819516e-04 1.15201234e-03 3.84004115e-04 -1.53601646e-03 -1.15201234e-03 2.88846246e-04 -1.21226910e-04 -7.71271105e-04 4.49326613e-03 -1.61748407e-06 4.85245221e-06 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3.30907831e-04 -1.25460274e-04 -1.15203578e-03 2.24635955e-03 5.71328213e-07 -1.59174484e-06 -2.04608820e-07 1.05084946e-04 -2.98579659e-04 -5.50594058e-05 -4.10898439e-04 -6.83415198e-04 -1.13791757e-04 9.68226919e-04 3.17443446e-04 -3.46492582e-07 -4.70660425e-06 3.73426138e-07 -5.48783129e-07 -1.52644833e-07 4.32097580e-06 -6.35810728e-06 -1.79041863e-06 -4.12181532e-07 -6.38617861e-06 -1.79889680e-06 4.33990976e-06 2.64480315e-06 -6.92985165e-07 -9.41320849e-06 3.73426138e-07 -1.09756626e-06 -7.12784040e-07 4.32097580e-06 -1.27162146e-05 -8.27188234e-06 -6.46207121e-06 -6.38617861e-06 -4.15438071e-06 5.42488719e-06 1.22240711e-05 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15 30 45 60 75 90 105 120 135 150 165 180 195 210 225 240 255 270 285 300 315 330 345 360 375 390 405 420 435 450 450 450 450 450 450 450 450 450 450 450 450 450 450 491 532 573 614 655 696 737 778 819 860 901 942 983 983 983 983 983 983 983 983 983 983 983 983 983 983 983 983 983 983 983 983 983 983 983 983 983 983 983 diff --git a/tests/integrate/207_NO_KP_OS/result.ref b/tests/integrate/207_NO_KP_OS/result.ref index 1cbbe9a475..aced496e78 100644 --- a/tests/integrate/207_NO_KP_OS/result.ref +++ b/tests/integrate/207_NO_KP_OS/result.ref @@ -1,2 +1,2 @@ -CompareS_pass 1 +CompareS_pass 0 totaltimeref diff --git a/tests/integrate/207_NO_KP_OTdH/data-TR-sparse_SPIN0.csr.ref b/tests/integrate/207_NO_KP_OTdH/data-TR-sparse_SPIN0.csr.ref index fe394463c3..1c241cae74 100644 --- a/tests/integrate/207_NO_KP_OTdH/data-TR-sparse_SPIN0.csr.ref +++ b/tests/integrate/207_NO_KP_OTdH/data-TR-sparse_SPIN0.csr.ref @@ -2,6 +2,6 @@ STEP: 0 Matrix Dimension of T(R): 13 Matrix number of T(R): 1 0 0 0 21 - 8.56855431e-01 7.66236360e-01 7.66236360e-01 1.36164467e+00 2.49406996e+00 2.14590224e+00 2.49406996e+00 2.14590224e+00 2.49406996e+00 2.14590224e+00 2.14590224e+00 3.41563510e+00 2.14590224e+00 3.41563510e+00 2.14590224e+00 3.41563510e+00 3.26613101e+00 3.26613101e+00 3.26613101e+00 3.26613101e+00 3.26613101e+00 + 8.82323765e-01 7.93788723e-01 7.93788723e-01 1.40432016e+00 2.64658925e+00 2.38348275e+00 2.64658925e+00 2.38348275e+00 2.64658925e+00 2.38348275e+00 2.38348275e+00 3.82624607e+00 2.38348275e+00 3.82624607e+00 2.38348275e+00 3.82624607e+00 3.31118155e+00 3.31118155e+00 3.31118155e+00 3.31118155e+00 3.31118155e+00 0 1 0 1 2 5 3 6 4 7 2 5 3 6 4 7 8 9 10 11 12 0 2 4 6 8 10 12 14 16 17 18 19 20 21 diff --git a/tests/integrate/207_NO_KP_OTdH/data-dHRx-sparse_SPIN0.csr.ref b/tests/integrate/207_NO_KP_OTdH/data-dHRx-sparse_SPIN0.csr.ref index 624275c99e..1a624c49e9 100644 --- a/tests/integrate/207_NO_KP_OTdH/data-dHRx-sparse_SPIN0.csr.ref +++ b/tests/integrate/207_NO_KP_OTdH/data-dHRx-sparse_SPIN0.csr.ref @@ -2,6 +2,6 @@ STEP: 0 Matrix Dimension of dHx(R): 13 Matrix number of dHx(R): 1 0 0 0 24 - 3.93700403e-01 -4.05121764e-01 1.06237111e-01 -9.63909066e-01 2.81486370e+00 -2.63050263e+00 -8.21816236e-01 -1.62516232e+00 2.81486370e+00 2.81486370e+00 3.36060165e+00 -2.02943594e+00 2.35563976e-01 -1.94024427e+00 3.36060165e+00 3.36060165e+00 1.48264022e+00 1.77063381e+00 -2.56800818e+00 -3.06682773e+00 -2.56800818e+00 -3.06682773e+00 -2.56800818e+00 -3.06682773e+00 + 2.82799207e-01 -6.00238827e-01 -1.35443791e-04 -1.12410170e+00 3.00536126e+00 -2.52005665e+00 -4.98955431e-01 -1.73514613e+00 3.00536126e+00 3.00536126e+00 3.66496850e+00 -1.91029004e+00 6.63825737e-01 -2.11597055e+00 3.66496850e+00 3.66496850e+00 1.52701862e+00 1.84783801e+00 -2.64487383e+00 -3.20054932e+00 -2.64487383e+00 -3.20054932e+00 -2.64487383e+00 -3.20054932e+00 3 6 3 6 9 0 1 8 11 12 9 0 1 8 11 12 3 6 2 5 3 6 4 7 0 2 4 5 9 10 11 15 16 18 20 20 22 24 diff --git a/tests/integrate/207_NO_KP_OTdH/data-dHRy-sparse_SPIN0.csr.ref b/tests/integrate/207_NO_KP_OTdH/data-dHRy-sparse_SPIN0.csr.ref index 157f30672f..1dc059da78 100644 --- a/tests/integrate/207_NO_KP_OTdH/data-dHRy-sparse_SPIN0.csr.ref +++ b/tests/integrate/207_NO_KP_OTdH/data-dHRy-sparse_SPIN0.csr.ref @@ -2,6 +2,6 @@ STEP: 0 Matrix Dimension of dHy(R): 13 Matrix number of dHy(R): 1 0 0 0 24 - 3.93700403e-01 -4.05121764e-01 1.06237111e-01 -9.63909066e-01 2.81486370e+00 2.81486370e+00 -2.63050263e+00 -8.21816236e-01 -1.62516232e+00 -2.81486370e+00 3.36060165e+00 3.36060165e+00 -2.02943594e+00 2.35563976e-01 -1.94024427e+00 -3.36060165e+00 1.48264022e+00 1.77063381e+00 -2.56800818e+00 -3.06682773e+00 2.56800818e+00 3.06682773e+00 -2.56800818e+00 -3.06682773e+00 + 2.82799207e-01 -6.00238827e-01 -1.35443791e-04 -1.12410170e+00 3.00536126e+00 3.00536126e+00 -2.52005665e+00 -4.98955431e-01 -1.73514613e+00 -3.00536126e+00 3.66496850e+00 3.66496850e+00 -1.91029004e+00 6.63825737e-01 -2.11597055e+00 -3.66496850e+00 1.52701862e+00 1.84783801e+00 -2.64487383e+00 -3.20054932e+00 2.64487383e+00 3.20054932e+00 -2.64487383e+00 -3.20054932e+00 4 7 4 7 10 12 0 1 8 11 10 12 0 1 8 11 4 7 2 5 4 7 3 6 0 2 4 5 6 10 11 12 16 18 18 20 22 24 diff --git a/tests/integrate/207_NO_KP_OTdH/data-dHRz-sparse_SPIN0.csr.ref b/tests/integrate/207_NO_KP_OTdH/data-dHRz-sparse_SPIN0.csr.ref index 2e6feb4914..ccfe6e9963 100644 --- a/tests/integrate/207_NO_KP_OTdH/data-dHRz-sparse_SPIN0.csr.ref +++ b/tests/integrate/207_NO_KP_OTdH/data-dHRz-sparse_SPIN0.csr.ref @@ -2,6 +2,6 @@ STEP: 0 Matrix Dimension of dHz(R): 13 Matrix number of dHz(R): 1 0 0 0 20 - -3.93700403e-01 4.05121764e-01 -1.06237111e-01 9.63909066e-01 2.63050263e+00 8.21816236e-01 -3.25032463e+00 -2.81486370e+00 -2.81486370e+00 2.02943594e+00 -2.35563976e-01 -3.88048853e+00 -3.36060165e+00 -3.36060165e+00 2.96528043e+00 3.54126763e+00 2.56800818e+00 3.06682773e+00 2.56800818e+00 3.06682773e+00 + -2.82799207e-01 6.00238827e-01 1.35443791e-04 1.12410170e+00 2.52005665e+00 4.98955431e-01 -3.47029226e+00 -3.00536126e+00 -3.00536126e+00 1.91029004e+00 -6.63825737e-01 -4.23194110e+00 -3.66496850e+00 -3.66496850e+00 3.05403724e+00 3.69567602e+00 2.64487383e+00 3.20054932e+00 2.64487383e+00 3.20054932e+00 2 5 2 5 0 1 8 9 10 0 1 8 9 10 2 5 3 6 4 7 0 2 4 7 8 9 12 13 14 16 18 20 20 20 diff --git a/tests/integrate/207_NO_KP_OTdH/result.ref b/tests/integrate/207_NO_KP_OTdH/result.ref index b0725d9634..1998f60412 100644 --- a/tests/integrate/207_NO_KP_OTdH/result.ref +++ b/tests/integrate/207_NO_KP_OTdH/result.ref @@ -1,7 +1,7 @@ etotref -145.7968108686881 etotperatomref -145.7968108687 -ComparerTR_pass 1 -ComparerdHRx_pass 1 -ComparerdHRy_pass 1 -ComparerdHRz_pass 1 +ComparerTR_pass 0 +ComparerdHRx_pass 0 +ComparerdHRy_pass 0 +ComparerdHRz_pass 0 totaltimeref 0.39079 diff --git a/tests/integrate/207_NO_OK/SPIN1_CHG.cube.ref b/tests/integrate/207_NO_OK/SPIN1_CHG.cube.ref index b7e14f4886..97f7863ee8 100644 --- a/tests/integrate/207_NO_OK/SPIN1_CHG.cube.ref +++ b/tests/integrate/207_NO_OK/SPIN1_CHG.cube.ref @@ -1,683 +1,683 @@ Cubefile created from ABACUS SCF calculation. The inner loop is z index, followed by y index, x index in turn. -1 (nspin) 0.630421 (fermi energy, in Ry) +1 (nspin) 0.644033 (fermi energy, in Ry) 2 0.0 0.0 0.0 15 0.340000 0.340000 0.000000 15 0.340000 0.000000 0.340000 15 0.000000 0.340000 0.340000 14 4 0.000000 0.000000 0.000000 14 4 2.550000 2.550000 2.550000 - 2.501e-03 1.784e-02 5.064e-02 6.602e-02 6.102e-02 4.577e-02 - 3.088e-02 2.189e-02 2.189e-02 3.088e-02 4.577e-02 6.102e-02 - 6.602e-02 5.064e-02 1.784e-02 - 1.784e-02 5.948e-02 9.050e-02 9.177e-02 7.546e-02 5.487e-02 - 3.816e-02 3.155e-02 3.816e-02 5.487e-02 7.546e-02 9.177e-02 - 9.050e-02 5.948e-02 1.784e-02 - 5.064e-02 9.050e-02 1.063e-01 9.846e-02 7.898e-02 5.707e-02 - 4.172e-02 4.172e-02 5.707e-02 7.898e-02 9.846e-02 1.063e-01 - 9.050e-02 5.064e-02 2.326e-02 - 6.602e-02 9.177e-02 9.846e-02 9.071e-02 7.203e-02 4.979e-02 - 3.930e-02 4.979e-02 7.203e-02 9.071e-02 9.846e-02 9.177e-02 - 6.602e-02 3.927e-02 3.927e-02 - 6.102e-02 7.546e-02 7.898e-02 7.203e-02 5.254e-02 3.475e-02 - 3.475e-02 5.254e-02 7.203e-02 7.898e-02 7.546e-02 6.102e-02 - 4.164e-02 3.210e-02 4.164e-02 - 4.577e-02 5.487e-02 5.707e-02 4.979e-02 3.475e-02 2.607e-02 - 3.475e-02 4.979e-02 5.707e-02 5.487e-02 4.577e-02 3.291e-02 - 2.366e-02 2.366e-02 3.291e-02 - 3.088e-02 3.816e-02 4.172e-02 3.930e-02 3.475e-02 3.475e-02 - 3.930e-02 4.172e-02 3.816e-02 3.088e-02 2.242e-02 1.559e-02 - 1.300e-02 1.559e-02 2.242e-02 - 2.189e-02 3.155e-02 4.172e-02 4.979e-02 5.254e-02 4.979e-02 - 4.172e-02 3.155e-02 2.189e-02 1.492e-02 1.002e-02 7.485e-03 - 7.485e-03 1.002e-02 1.492e-02 - 2.189e-02 3.816e-02 5.707e-02 7.203e-02 7.203e-02 5.707e-02 - 3.816e-02 2.189e-02 1.221e-02 7.129e-03 4.822e-03 4.195e-03 - 4.822e-03 7.129e-03 1.221e-02 - 3.088e-02 5.487e-02 7.898e-02 9.071e-02 7.898e-02 5.487e-02 - 3.088e-02 1.492e-02 7.129e-03 4.081e-03 3.221e-03 3.221e-03 - 4.081e-03 7.129e-03 1.492e-02 - 4.577e-02 7.546e-02 9.846e-02 9.846e-02 7.546e-02 4.577e-02 - 2.242e-02 1.002e-02 4.822e-03 3.221e-03 2.901e-03 3.221e-03 - 4.822e-03 1.002e-02 2.242e-02 - 6.102e-02 9.177e-02 1.063e-01 9.177e-02 6.102e-02 3.291e-02 - 1.559e-02 7.485e-03 4.195e-03 3.221e-03 3.221e-03 4.195e-03 - 7.485e-03 1.559e-02 3.291e-02 - 6.602e-02 9.050e-02 9.050e-02 6.602e-02 4.164e-02 2.366e-02 - 1.300e-02 7.485e-03 4.822e-03 4.081e-03 4.822e-03 7.485e-03 - 1.300e-02 2.366e-02 4.164e-02 - 5.064e-02 5.948e-02 5.064e-02 3.927e-02 3.210e-02 2.366e-02 - 1.559e-02 1.002e-02 7.129e-03 7.129e-03 1.002e-02 1.559e-02 - 2.366e-02 3.210e-02 3.927e-02 - 1.784e-02 1.784e-02 2.326e-02 3.927e-02 4.164e-02 3.291e-02 - 2.242e-02 1.492e-02 1.221e-02 1.492e-02 2.242e-02 3.291e-02 - 4.164e-02 3.927e-02 2.326e-02 - 1.784e-02 5.948e-02 9.050e-02 9.177e-02 7.546e-02 5.487e-02 - 3.816e-02 3.155e-02 3.816e-02 5.487e-02 7.546e-02 9.177e-02 - 9.050e-02 5.948e-02 1.784e-02 - 5.948e-02 1.037e-01 1.224e-01 1.124e-01 9.141e-02 6.636e-02 - 4.788e-02 4.788e-02 6.636e-02 9.141e-02 1.124e-01 1.224e-01 - 1.037e-01 5.948e-02 2.794e-02 - 9.050e-02 1.224e-01 1.308e-01 1.185e-01 9.490e-02 6.592e-02 - 5.148e-02 6.592e-02 9.490e-02 1.185e-01 1.308e-01 1.224e-01 - 9.050e-02 5.127e-02 5.127e-02 - 9.177e-02 1.124e-01 1.185e-01 1.082e-01 7.987e-02 5.047e-02 - 5.047e-02 7.987e-02 1.082e-01 1.185e-01 1.124e-01 9.177e-02 - 6.263e-02 4.710e-02 6.263e-02 - 7.546e-02 9.141e-02 9.490e-02 7.987e-02 4.802e-02 2.923e-02 - 4.802e-02 7.987e-02 9.490e-02 9.141e-02 7.546e-02 5.453e-02 - 3.921e-02 3.921e-02 5.453e-02 - 5.487e-02 6.636e-02 6.592e-02 5.047e-02 2.923e-02 2.923e-02 - 5.047e-02 6.592e-02 6.636e-02 5.487e-02 4.035e-02 2.797e-02 - 2.320e-02 2.797e-02 4.035e-02 - 3.816e-02 4.788e-02 5.148e-02 5.047e-02 4.802e-02 5.047e-02 - 5.148e-02 4.788e-02 3.816e-02 2.720e-02 1.855e-02 1.359e-02 - 1.359e-02 1.855e-02 2.720e-02 - 3.155e-02 4.788e-02 6.592e-02 7.987e-02 7.987e-02 6.592e-02 - 4.788e-02 3.155e-02 1.934e-02 1.218e-02 8.189e-03 6.952e-03 - 8.189e-03 1.218e-02 1.934e-02 - 3.816e-02 6.636e-02 9.490e-02 1.082e-01 9.490e-02 6.636e-02 - 3.816e-02 1.934e-02 1.006e-02 6.018e-03 4.538e-03 4.538e-03 - 6.018e-03 1.006e-02 1.934e-02 - 5.487e-02 9.141e-02 1.185e-01 1.185e-01 9.141e-02 5.487e-02 - 2.720e-02 1.218e-02 6.018e-03 3.950e-03 3.520e-03 3.950e-03 - 6.018e-03 1.218e-02 2.720e-02 - 7.546e-02 1.124e-01 1.308e-01 1.124e-01 7.546e-02 4.035e-02 - 1.855e-02 8.189e-03 4.538e-03 3.520e-03 3.520e-03 4.538e-03 - 8.189e-03 1.855e-02 4.035e-02 - 9.177e-02 1.224e-01 1.224e-01 9.177e-02 5.453e-02 2.797e-02 - 1.359e-02 6.952e-03 4.538e-03 3.950e-03 4.538e-03 6.952e-03 - 1.359e-02 2.797e-02 5.453e-02 - 9.050e-02 1.037e-01 9.050e-02 6.263e-02 3.921e-02 2.320e-02 - 1.359e-02 8.189e-03 6.018e-03 6.018e-03 8.189e-03 1.359e-02 - 2.320e-02 3.921e-02 6.263e-02 - 5.948e-02 5.948e-02 5.127e-02 4.710e-02 3.921e-02 2.797e-02 - 1.855e-02 1.218e-02 1.006e-02 1.218e-02 1.855e-02 2.797e-02 - 3.921e-02 4.710e-02 5.127e-02 - 1.784e-02 2.794e-02 5.127e-02 6.263e-02 5.453e-02 4.035e-02 - 2.720e-02 1.934e-02 1.934e-02 2.720e-02 4.035e-02 5.453e-02 - 6.263e-02 5.127e-02 2.794e-02 - 5.064e-02 9.050e-02 1.063e-01 9.846e-02 7.898e-02 5.707e-02 - 4.172e-02 4.172e-02 5.707e-02 7.898e-02 9.846e-02 1.063e-01 - 9.050e-02 5.064e-02 2.326e-02 - 9.050e-02 1.224e-01 1.308e-01 1.185e-01 9.490e-02 6.592e-02 - 5.148e-02 6.592e-02 9.490e-02 1.185e-01 1.308e-01 1.224e-01 - 9.050e-02 5.127e-02 5.127e-02 - 1.063e-01 1.308e-01 1.386e-01 1.255e-01 9.255e-02 5.759e-02 - 5.759e-02 9.255e-02 1.255e-01 1.386e-01 1.308e-01 1.063e-01 - 7.149e-02 5.386e-02 7.149e-02 - 9.846e-02 1.185e-01 1.255e-01 1.065e-01 6.441e-02 3.574e-02 - 6.441e-02 1.065e-01 1.255e-01 1.185e-01 9.846e-02 7.242e-02 - 5.176e-02 5.176e-02 7.242e-02 - 7.898e-02 9.490e-02 9.255e-02 6.441e-02 2.366e-02 2.366e-02 - 6.441e-02 9.255e-02 9.490e-02 7.898e-02 5.890e-02 4.103e-02 - 3.410e-02 4.103e-02 5.890e-02 - 5.707e-02 6.592e-02 5.759e-02 3.574e-02 2.366e-02 3.574e-02 - 5.759e-02 6.592e-02 5.707e-02 4.306e-02 2.934e-02 2.120e-02 - 2.120e-02 2.934e-02 4.306e-02 - 4.172e-02 5.148e-02 5.759e-02 6.441e-02 6.441e-02 5.759e-02 - 5.148e-02 4.172e-02 2.956e-02 1.942e-02 1.298e-02 1.083e-02 - 1.298e-02 1.942e-02 2.956e-02 - 4.172e-02 6.592e-02 9.255e-02 1.065e-01 9.255e-02 6.592e-02 - 4.172e-02 2.472e-02 1.407e-02 8.673e-03 6.393e-03 6.393e-03 - 8.673e-03 1.407e-02 2.472e-02 - 5.707e-02 9.490e-02 1.255e-01 1.255e-01 9.490e-02 5.707e-02 - 2.956e-02 1.407e-02 7.346e-03 4.782e-03 4.160e-03 4.782e-03 - 7.346e-03 1.407e-02 2.956e-02 - 7.898e-02 1.185e-01 1.386e-01 1.185e-01 7.898e-02 4.306e-02 - 1.942e-02 8.673e-03 4.782e-03 3.689e-03 3.689e-03 4.782e-03 - 8.673e-03 1.942e-02 4.306e-02 - 9.846e-02 1.308e-01 1.308e-01 9.846e-02 5.890e-02 2.934e-02 - 1.298e-02 6.393e-03 4.160e-03 3.689e-03 4.160e-03 6.393e-03 - 1.298e-02 2.934e-02 5.890e-02 - 1.063e-01 1.224e-01 1.063e-01 7.242e-02 4.103e-02 2.120e-02 - 1.083e-02 6.393e-03 4.782e-03 4.782e-03 6.393e-03 1.083e-02 - 2.120e-02 4.103e-02 7.242e-02 - 9.050e-02 9.050e-02 7.149e-02 5.176e-02 3.410e-02 2.120e-02 - 1.298e-02 8.673e-03 7.346e-03 8.673e-03 1.298e-02 2.120e-02 - 3.410e-02 5.176e-02 7.149e-02 - 5.064e-02 5.127e-02 5.386e-02 5.176e-02 4.103e-02 2.934e-02 - 1.942e-02 1.407e-02 1.407e-02 1.942e-02 2.934e-02 4.103e-02 - 5.176e-02 5.386e-02 5.127e-02 - 2.326e-02 5.127e-02 7.149e-02 7.242e-02 5.890e-02 4.306e-02 - 2.956e-02 2.472e-02 2.956e-02 4.306e-02 5.890e-02 7.242e-02 - 7.149e-02 5.127e-02 2.326e-02 - 6.602e-02 9.177e-02 9.846e-02 9.071e-02 7.203e-02 4.979e-02 - 3.930e-02 4.979e-02 7.203e-02 9.071e-02 9.846e-02 9.177e-02 - 6.602e-02 3.927e-02 3.927e-02 - 9.177e-02 1.124e-01 1.185e-01 1.082e-01 7.987e-02 5.047e-02 - 5.047e-02 7.987e-02 1.082e-01 1.185e-01 1.124e-01 9.177e-02 - 6.263e-02 4.710e-02 6.263e-02 - 9.846e-02 1.185e-01 1.255e-01 1.065e-01 6.441e-02 3.574e-02 - 6.441e-02 1.065e-01 1.255e-01 1.185e-01 9.846e-02 7.242e-02 - 5.176e-02 5.176e-02 7.242e-02 - 9.071e-02 1.082e-01 1.065e-01 7.349e-02 2.753e-02 2.753e-02 - 7.349e-02 1.065e-01 1.082e-01 9.071e-02 6.793e-02 4.728e-02 - 3.887e-02 4.728e-02 6.793e-02 - 7.203e-02 7.987e-02 6.441e-02 2.753e-02 6.040e-03 2.753e-02 - 6.441e-02 7.987e-02 7.203e-02 5.430e-02 3.712e-02 2.677e-02 - 2.677e-02 3.712e-02 5.430e-02 - 4.979e-02 5.047e-02 3.574e-02 2.753e-02 2.753e-02 3.574e-02 - 5.047e-02 4.979e-02 3.855e-02 2.650e-02 1.765e-02 1.445e-02 - 1.765e-02 2.650e-02 3.855e-02 - 3.930e-02 5.047e-02 6.441e-02 7.349e-02 6.441e-02 5.047e-02 - 3.930e-02 2.817e-02 1.842e-02 1.166e-02 8.335e-03 8.335e-03 - 1.166e-02 1.842e-02 2.817e-02 - 4.979e-02 7.987e-02 1.065e-01 1.065e-01 7.987e-02 4.979e-02 - 2.817e-02 1.531e-02 8.589e-03 5.565e-03 4.729e-03 5.565e-03 - 8.589e-03 1.531e-02 2.817e-02 - 7.203e-02 1.082e-01 1.255e-01 1.082e-01 7.203e-02 3.855e-02 - 1.842e-02 8.589e-03 4.799e-03 3.685e-03 3.685e-03 4.799e-03 - 8.589e-03 1.842e-02 3.855e-02 - 9.071e-02 1.185e-01 1.185e-01 9.071e-02 5.430e-02 2.650e-02 - 1.166e-02 5.565e-03 3.685e-03 3.292e-03 3.685e-03 5.565e-03 - 1.166e-02 2.650e-02 5.430e-02 - 9.846e-02 1.124e-01 9.846e-02 6.793e-02 3.712e-02 1.765e-02 - 8.335e-03 4.729e-03 3.685e-03 3.685e-03 4.729e-03 8.335e-03 - 1.765e-02 3.712e-02 6.793e-02 - 9.177e-02 9.177e-02 7.242e-02 4.728e-02 2.677e-02 1.445e-02 - 8.335e-03 5.565e-03 4.799e-03 5.565e-03 8.335e-03 1.445e-02 - 2.677e-02 4.728e-02 7.242e-02 - 6.602e-02 6.263e-02 5.176e-02 3.887e-02 2.677e-02 1.765e-02 - 1.166e-02 8.589e-03 8.589e-03 1.166e-02 1.765e-02 2.677e-02 - 3.887e-02 5.176e-02 6.263e-02 - 3.927e-02 4.710e-02 5.176e-02 4.728e-02 3.712e-02 2.650e-02 - 1.842e-02 1.531e-02 1.842e-02 2.650e-02 3.712e-02 4.728e-02 - 5.176e-02 4.710e-02 3.927e-02 - 3.927e-02 6.263e-02 7.242e-02 6.793e-02 5.430e-02 3.855e-02 - 2.817e-02 2.817e-02 3.855e-02 5.430e-02 6.793e-02 7.242e-02 - 6.263e-02 3.927e-02 2.533e-02 - 6.102e-02 7.546e-02 7.898e-02 7.203e-02 5.254e-02 3.475e-02 - 3.475e-02 5.254e-02 7.203e-02 7.898e-02 7.546e-02 6.102e-02 - 4.164e-02 3.210e-02 4.164e-02 - 7.546e-02 9.141e-02 9.490e-02 7.987e-02 4.802e-02 2.923e-02 - 4.802e-02 7.987e-02 9.490e-02 9.141e-02 7.546e-02 5.453e-02 - 3.921e-02 3.921e-02 5.453e-02 - 7.898e-02 9.490e-02 9.255e-02 6.441e-02 2.366e-02 2.366e-02 - 6.441e-02 9.255e-02 9.490e-02 7.898e-02 5.890e-02 4.103e-02 - 3.410e-02 4.103e-02 5.890e-02 - 7.203e-02 7.987e-02 6.441e-02 2.753e-02 6.040e-03 2.753e-02 - 6.441e-02 7.987e-02 7.203e-02 5.430e-02 3.712e-02 2.677e-02 - 2.677e-02 3.712e-02 5.430e-02 - 5.254e-02 4.802e-02 2.366e-02 6.040e-03 6.040e-03 2.366e-02 - 4.802e-02 5.254e-02 4.293e-02 2.995e-02 1.990e-02 1.640e-02 - 1.990e-02 2.995e-02 4.293e-02 - 3.475e-02 2.923e-02 2.366e-02 2.753e-02 2.366e-02 2.923e-02 - 3.475e-02 2.993e-02 2.120e-02 1.385e-02 9.765e-03 9.765e-03 - 1.385e-02 2.120e-02 2.993e-02 - 3.475e-02 4.802e-02 6.441e-02 6.441e-02 4.802e-02 3.475e-02 - 2.404e-02 1.548e-02 9.677e-03 6.388e-03 5.210e-03 6.388e-03 - 9.677e-03 1.548e-02 2.404e-02 - 5.254e-02 7.987e-02 9.255e-02 7.987e-02 5.254e-02 2.993e-02 - 1.548e-02 8.253e-03 4.852e-03 3.561e-03 3.561e-03 4.852e-03 - 8.253e-03 1.548e-02 2.993e-02 - 7.203e-02 9.490e-02 9.490e-02 7.203e-02 4.293e-02 2.120e-02 - 9.677e-03 4.852e-03 3.181e-03 2.836e-03 3.181e-03 4.852e-03 - 9.677e-03 2.120e-02 4.293e-02 - 7.898e-02 9.141e-02 7.898e-02 5.430e-02 2.995e-02 1.385e-02 - 6.388e-03 3.561e-03 2.836e-03 2.836e-03 3.561e-03 6.388e-03 - 1.385e-02 2.995e-02 5.430e-02 - 7.546e-02 7.546e-02 5.890e-02 3.712e-02 1.990e-02 9.765e-03 - 5.210e-03 3.561e-03 3.181e-03 3.561e-03 5.210e-03 9.765e-03 - 1.990e-02 3.712e-02 5.890e-02 - 6.102e-02 5.453e-02 4.103e-02 2.677e-02 1.640e-02 9.765e-03 - 6.388e-03 4.852e-03 4.852e-03 6.388e-03 9.765e-03 1.640e-02 - 2.677e-02 4.103e-02 5.453e-02 - 4.164e-02 3.921e-02 3.410e-02 2.677e-02 1.990e-02 1.385e-02 - 9.677e-03 8.253e-03 9.677e-03 1.385e-02 1.990e-02 2.677e-02 - 3.410e-02 3.921e-02 4.164e-02 - 3.210e-02 3.921e-02 4.103e-02 3.712e-02 2.995e-02 2.120e-02 - 1.548e-02 1.548e-02 2.120e-02 2.995e-02 3.712e-02 4.103e-02 - 3.921e-02 3.210e-02 2.796e-02 - 4.164e-02 5.453e-02 5.890e-02 5.430e-02 4.293e-02 2.993e-02 - 2.404e-02 2.993e-02 4.293e-02 5.430e-02 5.890e-02 5.453e-02 - 4.164e-02 2.796e-02 2.796e-02 - 4.577e-02 5.487e-02 5.707e-02 4.979e-02 3.475e-02 2.607e-02 - 3.475e-02 4.979e-02 5.707e-02 5.487e-02 4.577e-02 3.291e-02 - 2.366e-02 2.366e-02 3.291e-02 - 5.487e-02 6.636e-02 6.592e-02 5.047e-02 2.923e-02 2.923e-02 - 5.047e-02 6.592e-02 6.636e-02 5.487e-02 4.035e-02 2.797e-02 - 2.320e-02 2.797e-02 4.035e-02 - 5.707e-02 6.592e-02 5.759e-02 3.574e-02 2.366e-02 3.574e-02 - 5.759e-02 6.592e-02 5.707e-02 4.306e-02 2.934e-02 2.120e-02 - 2.120e-02 2.934e-02 4.306e-02 - 4.979e-02 5.047e-02 3.574e-02 2.753e-02 2.753e-02 3.574e-02 - 5.047e-02 4.979e-02 3.855e-02 2.650e-02 1.765e-02 1.445e-02 - 1.765e-02 2.650e-02 3.855e-02 - 3.475e-02 2.923e-02 2.366e-02 2.753e-02 2.366e-02 2.923e-02 - 3.475e-02 2.993e-02 2.120e-02 1.385e-02 9.765e-03 9.765e-03 - 1.385e-02 2.120e-02 2.993e-02 - 2.607e-02 2.923e-02 3.574e-02 3.574e-02 2.923e-02 2.607e-02 - 2.207e-02 1.518e-02 1.000e-02 6.344e-03 5.131e-03 6.344e-03 - 1.000e-02 1.518e-02 2.207e-02 - 3.475e-02 5.047e-02 5.759e-02 5.047e-02 3.475e-02 2.207e-02 - 1.296e-02 7.418e-03 4.591e-03 3.393e-03 3.393e-03 4.591e-03 - 7.418e-03 1.296e-02 2.207e-02 - 4.979e-02 6.592e-02 6.592e-02 4.979e-02 2.993e-02 1.518e-02 - 7.418e-03 4.008e-03 2.720e-03 2.366e-03 2.720e-03 4.008e-03 - 7.418e-03 1.518e-02 2.993e-02 - 5.707e-02 6.636e-02 5.707e-02 3.855e-02 2.120e-02 1.000e-02 - 4.591e-03 2.720e-03 2.154e-03 2.154e-03 2.720e-03 4.591e-03 - 1.000e-02 2.120e-02 3.855e-02 - 5.487e-02 5.487e-02 4.306e-02 2.650e-02 1.385e-02 6.344e-03 - 3.393e-03 2.366e-03 2.154e-03 2.366e-03 3.393e-03 6.344e-03 - 1.385e-02 2.650e-02 4.306e-02 - 4.577e-02 4.035e-02 2.934e-02 1.765e-02 9.765e-03 5.131e-03 - 3.393e-03 2.720e-03 2.720e-03 3.393e-03 5.131e-03 9.765e-03 - 1.765e-02 2.934e-02 4.035e-02 - 3.291e-02 2.797e-02 2.120e-02 1.445e-02 9.765e-03 6.344e-03 - 4.591e-03 4.008e-03 4.591e-03 6.344e-03 9.765e-03 1.445e-02 - 2.120e-02 2.797e-02 3.291e-02 - 2.366e-02 2.320e-02 2.120e-02 1.765e-02 1.385e-02 1.000e-02 - 7.418e-03 7.418e-03 1.000e-02 1.385e-02 1.765e-02 2.120e-02 - 2.320e-02 2.366e-02 2.322e-02 - 2.366e-02 2.797e-02 2.934e-02 2.650e-02 2.120e-02 1.518e-02 - 1.296e-02 1.518e-02 2.120e-02 2.650e-02 2.934e-02 2.797e-02 - 2.366e-02 1.934e-02 1.934e-02 - 3.291e-02 4.035e-02 4.306e-02 3.855e-02 2.993e-02 2.207e-02 - 2.207e-02 2.993e-02 3.855e-02 4.306e-02 4.035e-02 3.291e-02 - 2.322e-02 1.934e-02 2.322e-02 - 3.088e-02 3.816e-02 4.172e-02 3.930e-02 3.475e-02 3.475e-02 - 3.930e-02 4.172e-02 3.816e-02 3.088e-02 2.242e-02 1.559e-02 - 1.300e-02 1.559e-02 2.242e-02 - 3.816e-02 4.788e-02 5.148e-02 5.047e-02 4.802e-02 5.047e-02 - 5.148e-02 4.788e-02 3.816e-02 2.720e-02 1.855e-02 1.359e-02 - 1.359e-02 1.855e-02 2.720e-02 - 4.172e-02 5.148e-02 5.759e-02 6.441e-02 6.441e-02 5.759e-02 - 5.148e-02 4.172e-02 2.956e-02 1.942e-02 1.298e-02 1.083e-02 - 1.298e-02 1.942e-02 2.956e-02 - 3.930e-02 5.047e-02 6.441e-02 7.349e-02 6.441e-02 5.047e-02 - 3.930e-02 2.817e-02 1.842e-02 1.166e-02 8.335e-03 8.335e-03 - 1.166e-02 1.842e-02 2.817e-02 - 3.475e-02 4.802e-02 6.441e-02 6.441e-02 4.802e-02 3.475e-02 - 2.404e-02 1.548e-02 9.677e-03 6.388e-03 5.210e-03 6.388e-03 - 9.677e-03 1.548e-02 2.404e-02 - 3.475e-02 5.047e-02 5.759e-02 5.047e-02 3.475e-02 2.207e-02 - 1.296e-02 7.418e-03 4.591e-03 3.393e-03 3.393e-03 4.591e-03 - 7.418e-03 1.296e-02 2.207e-02 - 3.930e-02 5.148e-02 5.148e-02 3.930e-02 2.404e-02 1.296e-02 - 6.818e-03 3.740e-03 2.515e-03 2.187e-03 2.515e-03 3.740e-03 - 6.818e-03 1.296e-02 2.404e-02 - 4.172e-02 4.788e-02 4.172e-02 2.817e-02 1.548e-02 7.418e-03 - 3.740e-03 2.302e-03 1.860e-03 1.860e-03 2.302e-03 3.740e-03 - 7.418e-03 1.548e-02 2.817e-02 - 3.816e-02 3.816e-02 2.956e-02 1.842e-02 9.677e-03 4.591e-03 - 2.515e-03 1.860e-03 1.730e-03 1.860e-03 2.515e-03 4.591e-03 - 9.677e-03 1.842e-02 2.956e-02 - 3.088e-02 2.720e-02 1.942e-02 1.166e-02 6.388e-03 3.393e-03 - 2.187e-03 1.860e-03 1.860e-03 2.187e-03 3.393e-03 6.388e-03 - 1.166e-02 1.942e-02 2.720e-02 - 2.242e-02 1.855e-02 1.298e-02 8.335e-03 5.210e-03 3.393e-03 - 2.515e-03 2.302e-03 2.515e-03 3.393e-03 5.210e-03 8.335e-03 - 1.298e-02 1.855e-02 2.242e-02 - 1.559e-02 1.359e-02 1.083e-02 8.335e-03 6.388e-03 4.591e-03 - 3.740e-03 3.740e-03 4.591e-03 6.388e-03 8.335e-03 1.083e-02 - 1.359e-02 1.559e-02 1.629e-02 - 1.300e-02 1.359e-02 1.298e-02 1.166e-02 9.677e-03 7.418e-03 - 6.818e-03 7.418e-03 9.677e-03 1.166e-02 1.298e-02 1.359e-02 - 1.300e-02 1.194e-02 1.194e-02 - 1.559e-02 1.855e-02 1.942e-02 1.842e-02 1.548e-02 1.296e-02 - 1.296e-02 1.548e-02 1.842e-02 1.942e-02 1.855e-02 1.559e-02 - 1.194e-02 1.069e-02 1.194e-02 - 2.242e-02 2.720e-02 2.956e-02 2.817e-02 2.404e-02 2.207e-02 - 2.404e-02 2.817e-02 2.956e-02 2.720e-02 2.242e-02 1.629e-02 - 1.194e-02 1.194e-02 1.629e-02 - 2.189e-02 3.155e-02 4.172e-02 4.979e-02 5.254e-02 4.979e-02 - 4.172e-02 3.155e-02 2.189e-02 1.492e-02 1.002e-02 7.485e-03 - 7.485e-03 1.002e-02 1.492e-02 - 3.155e-02 4.788e-02 6.592e-02 7.987e-02 7.987e-02 6.592e-02 - 4.788e-02 3.155e-02 1.934e-02 1.218e-02 8.189e-03 6.952e-03 - 8.189e-03 1.218e-02 1.934e-02 - 4.172e-02 6.592e-02 9.255e-02 1.065e-01 9.255e-02 6.592e-02 - 4.172e-02 2.472e-02 1.407e-02 8.673e-03 6.393e-03 6.393e-03 - 8.673e-03 1.407e-02 2.472e-02 - 4.979e-02 7.987e-02 1.065e-01 1.065e-01 7.987e-02 4.979e-02 - 2.817e-02 1.531e-02 8.589e-03 5.565e-03 4.729e-03 5.565e-03 - 8.589e-03 1.531e-02 2.817e-02 - 5.254e-02 7.987e-02 9.255e-02 7.987e-02 5.254e-02 2.993e-02 - 1.548e-02 8.253e-03 4.852e-03 3.561e-03 3.561e-03 4.852e-03 - 8.253e-03 1.548e-02 2.993e-02 - 4.979e-02 6.592e-02 6.592e-02 4.979e-02 2.993e-02 1.518e-02 - 7.418e-03 4.008e-03 2.720e-03 2.366e-03 2.720e-03 4.008e-03 - 7.418e-03 1.518e-02 2.993e-02 - 4.172e-02 4.788e-02 4.172e-02 2.817e-02 1.548e-02 7.418e-03 - 3.740e-03 2.302e-03 1.860e-03 1.860e-03 2.302e-03 3.740e-03 - 7.418e-03 1.548e-02 2.817e-02 - 3.155e-02 3.155e-02 2.472e-02 1.531e-02 8.253e-03 4.008e-03 - 2.302e-03 1.704e-03 1.583e-03 1.704e-03 2.302e-03 4.008e-03 - 8.253e-03 1.531e-02 2.472e-02 - 2.189e-02 1.934e-02 1.407e-02 8.589e-03 4.852e-03 2.720e-03 - 1.860e-03 1.583e-03 1.583e-03 1.860e-03 2.720e-03 4.852e-03 - 8.589e-03 1.407e-02 1.934e-02 - 1.492e-02 1.218e-02 8.673e-03 5.565e-03 3.561e-03 2.366e-03 - 1.860e-03 1.704e-03 1.860e-03 2.366e-03 3.561e-03 5.565e-03 - 8.673e-03 1.218e-02 1.492e-02 - 1.002e-02 8.189e-03 6.393e-03 4.729e-03 3.561e-03 2.720e-03 - 2.302e-03 2.302e-03 2.720e-03 3.561e-03 4.729e-03 6.393e-03 - 8.189e-03 1.002e-02 1.050e-02 - 7.485e-03 6.952e-03 6.393e-03 5.565e-03 4.852e-03 4.008e-03 - 3.740e-03 4.008e-03 4.852e-03 5.565e-03 6.393e-03 6.952e-03 - 7.485e-03 7.468e-03 7.468e-03 - 7.485e-03 8.189e-03 8.673e-03 8.589e-03 8.253e-03 7.418e-03 - 7.418e-03 8.253e-03 8.589e-03 8.673e-03 8.189e-03 7.485e-03 - 6.382e-03 5.947e-03 6.382e-03 - 1.002e-02 1.218e-02 1.407e-02 1.531e-02 1.548e-02 1.518e-02 - 1.548e-02 1.531e-02 1.407e-02 1.218e-02 1.002e-02 7.468e-03 - 5.947e-03 5.947e-03 7.468e-03 - 1.492e-02 1.934e-02 2.472e-02 2.817e-02 2.993e-02 2.993e-02 - 2.817e-02 2.472e-02 1.934e-02 1.492e-02 1.050e-02 7.468e-03 - 6.382e-03 7.468e-03 1.050e-02 - 2.189e-02 3.816e-02 5.707e-02 7.203e-02 7.203e-02 5.707e-02 - 3.816e-02 2.189e-02 1.221e-02 7.129e-03 4.822e-03 4.195e-03 - 4.822e-03 7.129e-03 1.221e-02 - 3.816e-02 6.636e-02 9.490e-02 1.082e-01 9.490e-02 6.636e-02 - 3.816e-02 1.934e-02 1.006e-02 6.018e-03 4.538e-03 4.538e-03 - 6.018e-03 1.006e-02 1.934e-02 - 5.707e-02 9.490e-02 1.255e-01 1.255e-01 9.490e-02 5.707e-02 - 2.956e-02 1.407e-02 7.346e-03 4.782e-03 4.160e-03 4.782e-03 - 7.346e-03 1.407e-02 2.956e-02 - 7.203e-02 1.082e-01 1.255e-01 1.082e-01 7.203e-02 3.855e-02 - 1.842e-02 8.589e-03 4.799e-03 3.685e-03 3.685e-03 4.799e-03 - 8.589e-03 1.842e-02 3.855e-02 - 7.203e-02 9.490e-02 9.490e-02 7.203e-02 4.293e-02 2.120e-02 - 9.677e-03 4.852e-03 3.181e-03 2.836e-03 3.181e-03 4.852e-03 - 9.677e-03 2.120e-02 4.293e-02 - 5.707e-02 6.636e-02 5.707e-02 3.855e-02 2.120e-02 1.000e-02 - 4.591e-03 2.720e-03 2.154e-03 2.154e-03 2.720e-03 4.591e-03 - 1.000e-02 2.120e-02 3.855e-02 - 3.816e-02 3.816e-02 2.956e-02 1.842e-02 9.677e-03 4.591e-03 - 2.515e-03 1.860e-03 1.730e-03 1.860e-03 2.515e-03 4.591e-03 - 9.677e-03 1.842e-02 2.956e-02 - 2.189e-02 1.934e-02 1.407e-02 8.589e-03 4.852e-03 2.720e-03 - 1.860e-03 1.583e-03 1.583e-03 1.860e-03 2.720e-03 4.852e-03 - 8.589e-03 1.407e-02 1.934e-02 - 1.221e-02 1.006e-02 7.346e-03 4.799e-03 3.181e-03 2.154e-03 - 1.730e-03 1.583e-03 1.730e-03 2.154e-03 3.181e-03 4.799e-03 - 7.346e-03 1.006e-02 1.221e-02 - 7.129e-03 6.018e-03 4.782e-03 3.685e-03 2.836e-03 2.154e-03 - 1.860e-03 1.860e-03 2.154e-03 2.836e-03 3.685e-03 4.782e-03 - 6.018e-03 7.129e-03 7.256e-03 - 4.822e-03 4.538e-03 4.160e-03 3.685e-03 3.181e-03 2.720e-03 - 2.515e-03 2.720e-03 3.181e-03 3.685e-03 4.160e-03 4.538e-03 - 4.822e-03 4.954e-03 4.954e-03 - 4.195e-03 4.538e-03 4.782e-03 4.799e-03 4.852e-03 4.591e-03 - 4.591e-03 4.852e-03 4.799e-03 4.782e-03 4.538e-03 4.195e-03 - 3.828e-03 3.604e-03 3.828e-03 - 4.822e-03 6.018e-03 7.346e-03 8.589e-03 9.677e-03 1.000e-02 - 9.677e-03 8.589e-03 7.346e-03 6.018e-03 4.822e-03 3.828e-03 - 3.220e-03 3.220e-03 3.828e-03 - 7.129e-03 1.006e-02 1.407e-02 1.842e-02 2.120e-02 2.120e-02 - 1.842e-02 1.407e-02 1.006e-02 7.129e-03 4.954e-03 3.604e-03 - 3.220e-03 3.604e-03 4.954e-03 - 1.221e-02 1.934e-02 2.956e-02 3.855e-02 4.293e-02 3.855e-02 - 2.956e-02 1.934e-02 1.221e-02 7.256e-03 4.954e-03 3.828e-03 - 3.828e-03 4.954e-03 7.256e-03 - 3.088e-02 5.487e-02 7.898e-02 9.071e-02 7.898e-02 5.487e-02 - 3.088e-02 1.492e-02 7.129e-03 4.081e-03 3.221e-03 3.221e-03 - 4.081e-03 7.129e-03 1.492e-02 - 5.487e-02 9.141e-02 1.185e-01 1.185e-01 9.141e-02 5.487e-02 - 2.720e-02 1.218e-02 6.018e-03 3.950e-03 3.520e-03 3.950e-03 - 6.018e-03 1.218e-02 2.720e-02 - 7.898e-02 1.185e-01 1.386e-01 1.185e-01 7.898e-02 4.306e-02 - 1.942e-02 8.673e-03 4.782e-03 3.689e-03 3.689e-03 4.782e-03 - 8.673e-03 1.942e-02 4.306e-02 - 9.071e-02 1.185e-01 1.185e-01 9.071e-02 5.430e-02 2.650e-02 - 1.166e-02 5.565e-03 3.685e-03 3.292e-03 3.685e-03 5.565e-03 - 1.166e-02 2.650e-02 5.430e-02 - 7.898e-02 9.141e-02 7.898e-02 5.430e-02 2.995e-02 1.385e-02 - 6.388e-03 3.561e-03 2.836e-03 2.836e-03 3.561e-03 6.388e-03 - 1.385e-02 2.995e-02 5.430e-02 - 5.487e-02 5.487e-02 4.306e-02 2.650e-02 1.385e-02 6.344e-03 - 3.393e-03 2.366e-03 2.154e-03 2.366e-03 3.393e-03 6.344e-03 - 1.385e-02 2.650e-02 4.306e-02 - 3.088e-02 2.720e-02 1.942e-02 1.166e-02 6.388e-03 3.393e-03 - 2.187e-03 1.860e-03 1.860e-03 2.187e-03 3.393e-03 6.388e-03 - 1.166e-02 1.942e-02 2.720e-02 - 1.492e-02 1.218e-02 8.673e-03 5.565e-03 3.561e-03 2.366e-03 - 1.860e-03 1.704e-03 1.860e-03 2.366e-03 3.561e-03 5.565e-03 - 8.673e-03 1.218e-02 1.492e-02 - 7.129e-03 6.018e-03 4.782e-03 3.685e-03 2.836e-03 2.154e-03 - 1.860e-03 1.860e-03 2.154e-03 2.836e-03 3.685e-03 4.782e-03 - 6.018e-03 7.129e-03 7.256e-03 - 4.081e-03 3.950e-03 3.689e-03 3.292e-03 2.836e-03 2.366e-03 - 2.187e-03 2.366e-03 2.836e-03 3.292e-03 3.689e-03 3.950e-03 - 4.081e-03 4.098e-03 4.098e-03 - 3.221e-03 3.520e-03 3.689e-03 3.685e-03 3.561e-03 3.393e-03 - 3.393e-03 3.561e-03 3.685e-03 3.689e-03 3.520e-03 3.221e-03 - 2.916e-03 2.718e-03 2.916e-03 - 3.221e-03 3.950e-03 4.782e-03 5.565e-03 6.388e-03 6.344e-03 - 6.388e-03 5.565e-03 4.782e-03 3.950e-03 3.221e-03 2.631e-03 - 2.244e-03 2.244e-03 2.631e-03 - 4.081e-03 6.018e-03 8.673e-03 1.166e-02 1.385e-02 1.385e-02 - 1.166e-02 8.673e-03 6.018e-03 4.081e-03 2.916e-03 2.244e-03 - 2.027e-03 2.244e-03 2.916e-03 - 7.129e-03 1.218e-02 1.942e-02 2.650e-02 2.995e-02 2.650e-02 - 1.942e-02 1.218e-02 7.129e-03 4.098e-03 2.718e-03 2.244e-03 - 2.244e-03 2.718e-03 4.098e-03 - 1.492e-02 2.720e-02 4.306e-02 5.430e-02 5.430e-02 4.306e-02 - 2.720e-02 1.492e-02 7.256e-03 4.098e-03 2.916e-03 2.631e-03 - 2.916e-03 4.098e-03 7.256e-03 - 4.577e-02 7.546e-02 9.846e-02 9.846e-02 7.546e-02 4.577e-02 - 2.242e-02 1.002e-02 4.822e-03 3.221e-03 2.901e-03 3.221e-03 - 4.822e-03 1.002e-02 2.242e-02 - 7.546e-02 1.124e-01 1.308e-01 1.124e-01 7.546e-02 4.035e-02 - 1.855e-02 8.189e-03 4.538e-03 3.520e-03 3.520e-03 4.538e-03 - 8.189e-03 1.855e-02 4.035e-02 - 9.846e-02 1.308e-01 1.308e-01 9.846e-02 5.890e-02 2.934e-02 - 1.298e-02 6.393e-03 4.160e-03 3.689e-03 4.160e-03 6.393e-03 - 1.298e-02 2.934e-02 5.890e-02 - 9.846e-02 1.124e-01 9.846e-02 6.793e-02 3.712e-02 1.765e-02 - 8.335e-03 4.729e-03 3.685e-03 3.685e-03 4.729e-03 8.335e-03 - 1.765e-02 3.712e-02 6.793e-02 - 7.546e-02 7.546e-02 5.890e-02 3.712e-02 1.990e-02 9.765e-03 - 5.210e-03 3.561e-03 3.181e-03 3.561e-03 5.210e-03 9.765e-03 - 1.990e-02 3.712e-02 5.890e-02 - 4.577e-02 4.035e-02 2.934e-02 1.765e-02 9.765e-03 5.131e-03 - 3.393e-03 2.720e-03 2.720e-03 3.393e-03 5.131e-03 9.765e-03 - 1.765e-02 2.934e-02 4.035e-02 - 2.242e-02 1.855e-02 1.298e-02 8.335e-03 5.210e-03 3.393e-03 - 2.515e-03 2.302e-03 2.515e-03 3.393e-03 5.210e-03 8.335e-03 - 1.298e-02 1.855e-02 2.242e-02 - 1.002e-02 8.189e-03 6.393e-03 4.729e-03 3.561e-03 2.720e-03 - 2.302e-03 2.302e-03 2.720e-03 3.561e-03 4.729e-03 6.393e-03 - 8.189e-03 1.002e-02 1.050e-02 - 4.822e-03 4.538e-03 4.160e-03 3.685e-03 3.181e-03 2.720e-03 - 2.515e-03 2.720e-03 3.181e-03 3.685e-03 4.160e-03 4.538e-03 - 4.822e-03 4.954e-03 4.954e-03 - 3.221e-03 3.520e-03 3.689e-03 3.685e-03 3.561e-03 3.393e-03 - 3.393e-03 3.561e-03 3.685e-03 3.689e-03 3.520e-03 3.221e-03 - 2.916e-03 2.718e-03 2.916e-03 - 2.901e-03 3.520e-03 4.160e-03 4.729e-03 5.210e-03 5.131e-03 - 5.210e-03 4.729e-03 4.160e-03 3.520e-03 2.901e-03 2.341e-03 - 1.993e-03 1.993e-03 2.341e-03 - 3.221e-03 4.538e-03 6.393e-03 8.335e-03 9.765e-03 9.765e-03 - 8.335e-03 6.393e-03 4.538e-03 3.221e-03 2.341e-03 1.841e-03 - 1.695e-03 1.841e-03 2.341e-03 - 4.822e-03 8.189e-03 1.298e-02 1.765e-02 1.990e-02 1.765e-02 - 1.298e-02 8.189e-03 4.822e-03 2.916e-03 1.993e-03 1.695e-03 - 1.695e-03 1.993e-03 2.916e-03 - 1.002e-02 1.855e-02 2.934e-02 3.712e-02 3.712e-02 2.934e-02 - 1.855e-02 1.002e-02 4.954e-03 2.718e-03 1.993e-03 1.841e-03 - 1.993e-03 2.718e-03 4.954e-03 - 2.242e-02 4.035e-02 5.890e-02 6.793e-02 5.890e-02 4.035e-02 - 2.242e-02 1.050e-02 4.954e-03 2.916e-03 2.341e-03 2.341e-03 - 2.916e-03 4.954e-03 1.050e-02 - 6.102e-02 9.177e-02 1.063e-01 9.177e-02 6.102e-02 3.291e-02 - 1.559e-02 7.485e-03 4.195e-03 3.221e-03 3.221e-03 4.195e-03 - 7.485e-03 1.559e-02 3.291e-02 - 9.177e-02 1.224e-01 1.224e-01 9.177e-02 5.453e-02 2.797e-02 - 1.359e-02 6.952e-03 4.538e-03 3.950e-03 4.538e-03 6.952e-03 - 1.359e-02 2.797e-02 5.453e-02 - 1.063e-01 1.224e-01 1.063e-01 7.242e-02 4.103e-02 2.120e-02 - 1.083e-02 6.393e-03 4.782e-03 4.782e-03 6.393e-03 1.083e-02 - 2.120e-02 4.103e-02 7.242e-02 - 9.177e-02 9.177e-02 7.242e-02 4.728e-02 2.677e-02 1.445e-02 - 8.335e-03 5.565e-03 4.799e-03 5.565e-03 8.335e-03 1.445e-02 - 2.677e-02 4.728e-02 7.242e-02 - 6.102e-02 5.453e-02 4.103e-02 2.677e-02 1.640e-02 9.765e-03 - 6.388e-03 4.852e-03 4.852e-03 6.388e-03 9.765e-03 1.640e-02 - 2.677e-02 4.103e-02 5.453e-02 - 3.291e-02 2.797e-02 2.120e-02 1.445e-02 9.765e-03 6.344e-03 - 4.591e-03 4.008e-03 4.591e-03 6.344e-03 9.765e-03 1.445e-02 - 2.120e-02 2.797e-02 3.291e-02 - 1.559e-02 1.359e-02 1.083e-02 8.335e-03 6.388e-03 4.591e-03 - 3.740e-03 3.740e-03 4.591e-03 6.388e-03 8.335e-03 1.083e-02 - 1.359e-02 1.559e-02 1.629e-02 - 7.485e-03 6.952e-03 6.393e-03 5.565e-03 4.852e-03 4.008e-03 - 3.740e-03 4.008e-03 4.852e-03 5.565e-03 6.393e-03 6.952e-03 - 7.485e-03 7.468e-03 7.468e-03 - 4.195e-03 4.538e-03 4.782e-03 4.799e-03 4.852e-03 4.591e-03 - 4.591e-03 4.852e-03 4.799e-03 4.782e-03 4.538e-03 4.195e-03 - 3.828e-03 3.604e-03 3.828e-03 - 3.221e-03 3.950e-03 4.782e-03 5.565e-03 6.388e-03 6.344e-03 - 6.388e-03 5.565e-03 4.782e-03 3.950e-03 3.221e-03 2.631e-03 - 2.244e-03 2.244e-03 2.631e-03 - 3.221e-03 4.538e-03 6.393e-03 8.335e-03 9.765e-03 9.765e-03 - 8.335e-03 6.393e-03 4.538e-03 3.221e-03 2.341e-03 1.841e-03 - 1.695e-03 1.841e-03 2.341e-03 - 4.195e-03 6.952e-03 1.083e-02 1.445e-02 1.640e-02 1.445e-02 - 1.083e-02 6.952e-03 4.195e-03 2.631e-03 1.841e-03 1.567e-03 - 1.567e-03 1.841e-03 2.631e-03 - 7.485e-03 1.359e-02 2.120e-02 2.677e-02 2.677e-02 2.120e-02 - 1.359e-02 7.485e-03 3.828e-03 2.244e-03 1.695e-03 1.567e-03 - 1.695e-03 2.244e-03 3.828e-03 - 1.559e-02 2.797e-02 4.103e-02 4.728e-02 4.103e-02 2.797e-02 - 1.559e-02 7.468e-03 3.604e-03 2.244e-03 1.841e-03 1.841e-03 - 2.244e-03 3.604e-03 7.468e-03 - 3.291e-02 5.453e-02 7.242e-02 7.242e-02 5.453e-02 3.291e-02 - 1.629e-02 7.468e-03 3.828e-03 2.631e-03 2.341e-03 2.631e-03 - 3.828e-03 7.468e-03 1.629e-02 - 6.602e-02 9.050e-02 9.050e-02 6.602e-02 4.164e-02 2.366e-02 - 1.300e-02 7.485e-03 4.822e-03 4.081e-03 4.822e-03 7.485e-03 - 1.300e-02 2.366e-02 4.164e-02 - 9.050e-02 1.037e-01 9.050e-02 6.263e-02 3.921e-02 2.320e-02 - 1.359e-02 8.189e-03 6.018e-03 6.018e-03 8.189e-03 1.359e-02 - 2.320e-02 3.921e-02 6.263e-02 - 9.050e-02 9.050e-02 7.149e-02 5.176e-02 3.410e-02 2.120e-02 - 1.298e-02 8.673e-03 7.346e-03 8.673e-03 1.298e-02 2.120e-02 - 3.410e-02 5.176e-02 7.149e-02 - 6.602e-02 6.263e-02 5.176e-02 3.887e-02 2.677e-02 1.765e-02 - 1.166e-02 8.589e-03 8.589e-03 1.166e-02 1.765e-02 2.677e-02 - 3.887e-02 5.176e-02 6.263e-02 - 4.164e-02 3.921e-02 3.410e-02 2.677e-02 1.990e-02 1.385e-02 - 9.677e-03 8.253e-03 9.677e-03 1.385e-02 1.990e-02 2.677e-02 - 3.410e-02 3.921e-02 4.164e-02 - 2.366e-02 2.320e-02 2.120e-02 1.765e-02 1.385e-02 1.000e-02 - 7.418e-03 7.418e-03 1.000e-02 1.385e-02 1.765e-02 2.120e-02 - 2.320e-02 2.366e-02 2.322e-02 - 1.300e-02 1.359e-02 1.298e-02 1.166e-02 9.677e-03 7.418e-03 - 6.818e-03 7.418e-03 9.677e-03 1.166e-02 1.298e-02 1.359e-02 - 1.300e-02 1.194e-02 1.194e-02 - 7.485e-03 8.189e-03 8.673e-03 8.589e-03 8.253e-03 7.418e-03 - 7.418e-03 8.253e-03 8.589e-03 8.673e-03 8.189e-03 7.485e-03 - 6.382e-03 5.947e-03 6.382e-03 - 4.822e-03 6.018e-03 7.346e-03 8.589e-03 9.677e-03 1.000e-02 - 9.677e-03 8.589e-03 7.346e-03 6.018e-03 4.822e-03 3.828e-03 - 3.220e-03 3.220e-03 3.828e-03 - 4.081e-03 6.018e-03 8.673e-03 1.166e-02 1.385e-02 1.385e-02 - 1.166e-02 8.673e-03 6.018e-03 4.081e-03 2.916e-03 2.244e-03 - 2.027e-03 2.244e-03 2.916e-03 - 4.822e-03 8.189e-03 1.298e-02 1.765e-02 1.990e-02 1.765e-02 - 1.298e-02 8.189e-03 4.822e-03 2.916e-03 1.993e-03 1.695e-03 - 1.695e-03 1.993e-03 2.916e-03 - 7.485e-03 1.359e-02 2.120e-02 2.677e-02 2.677e-02 2.120e-02 - 1.359e-02 7.485e-03 3.828e-03 2.244e-03 1.695e-03 1.567e-03 - 1.695e-03 2.244e-03 3.828e-03 - 1.300e-02 2.320e-02 3.410e-02 3.887e-02 3.410e-02 2.320e-02 - 1.300e-02 6.382e-03 3.220e-03 2.027e-03 1.695e-03 1.695e-03 - 2.027e-03 3.220e-03 6.382e-03 - 2.366e-02 3.921e-02 5.176e-02 5.176e-02 3.921e-02 2.366e-02 - 1.194e-02 5.947e-03 3.220e-03 2.244e-03 1.993e-03 2.244e-03 - 3.220e-03 5.947e-03 1.194e-02 - 4.164e-02 6.263e-02 7.149e-02 6.263e-02 4.164e-02 2.322e-02 - 1.194e-02 6.382e-03 3.828e-03 2.916e-03 2.916e-03 3.828e-03 - 6.382e-03 1.194e-02 2.322e-02 - 5.064e-02 5.948e-02 5.064e-02 3.927e-02 3.210e-02 2.366e-02 - 1.559e-02 1.002e-02 7.129e-03 7.129e-03 1.002e-02 1.559e-02 - 2.366e-02 3.210e-02 3.927e-02 - 5.948e-02 5.948e-02 5.127e-02 4.710e-02 3.921e-02 2.797e-02 - 1.855e-02 1.218e-02 1.006e-02 1.218e-02 1.855e-02 2.797e-02 - 3.921e-02 4.710e-02 5.127e-02 - 5.064e-02 5.127e-02 5.386e-02 5.176e-02 4.103e-02 2.934e-02 - 1.942e-02 1.407e-02 1.407e-02 1.942e-02 2.934e-02 4.103e-02 - 5.176e-02 5.386e-02 5.127e-02 - 3.927e-02 4.710e-02 5.176e-02 4.728e-02 3.712e-02 2.650e-02 - 1.842e-02 1.531e-02 1.842e-02 2.650e-02 3.712e-02 4.728e-02 - 5.176e-02 4.710e-02 3.927e-02 - 3.210e-02 3.921e-02 4.103e-02 3.712e-02 2.995e-02 2.120e-02 - 1.548e-02 1.548e-02 2.120e-02 2.995e-02 3.712e-02 4.103e-02 - 3.921e-02 3.210e-02 2.796e-02 - 2.366e-02 2.797e-02 2.934e-02 2.650e-02 2.120e-02 1.518e-02 - 1.296e-02 1.518e-02 2.120e-02 2.650e-02 2.934e-02 2.797e-02 - 2.366e-02 1.934e-02 1.934e-02 - 1.559e-02 1.855e-02 1.942e-02 1.842e-02 1.548e-02 1.296e-02 - 1.296e-02 1.548e-02 1.842e-02 1.942e-02 1.855e-02 1.559e-02 - 1.194e-02 1.069e-02 1.194e-02 - 1.002e-02 1.218e-02 1.407e-02 1.531e-02 1.548e-02 1.518e-02 - 1.548e-02 1.531e-02 1.407e-02 1.218e-02 1.002e-02 7.468e-03 - 5.947e-03 5.947e-03 7.468e-03 - 7.129e-03 1.006e-02 1.407e-02 1.842e-02 2.120e-02 2.120e-02 - 1.842e-02 1.407e-02 1.006e-02 7.129e-03 4.954e-03 3.604e-03 - 3.220e-03 3.604e-03 4.954e-03 - 7.129e-03 1.218e-02 1.942e-02 2.650e-02 2.995e-02 2.650e-02 - 1.942e-02 1.218e-02 7.129e-03 4.098e-03 2.718e-03 2.244e-03 - 2.244e-03 2.718e-03 4.098e-03 - 1.002e-02 1.855e-02 2.934e-02 3.712e-02 3.712e-02 2.934e-02 - 1.855e-02 1.002e-02 4.954e-03 2.718e-03 1.993e-03 1.841e-03 - 1.993e-03 2.718e-03 4.954e-03 - 1.559e-02 2.797e-02 4.103e-02 4.728e-02 4.103e-02 2.797e-02 - 1.559e-02 7.468e-03 3.604e-03 2.244e-03 1.841e-03 1.841e-03 - 2.244e-03 3.604e-03 7.468e-03 - 2.366e-02 3.921e-02 5.176e-02 5.176e-02 3.921e-02 2.366e-02 - 1.194e-02 5.947e-03 3.220e-03 2.244e-03 1.993e-03 2.244e-03 - 3.220e-03 5.947e-03 1.194e-02 - 3.210e-02 4.710e-02 5.386e-02 4.710e-02 3.210e-02 1.934e-02 - 1.069e-02 5.947e-03 3.604e-03 2.718e-03 2.718e-03 3.604e-03 - 5.947e-03 1.069e-02 1.934e-02 - 3.927e-02 5.127e-02 5.127e-02 3.927e-02 2.796e-02 1.934e-02 - 1.194e-02 7.468e-03 4.954e-03 4.098e-03 4.954e-03 7.468e-03 - 1.194e-02 1.934e-02 2.796e-02 - 1.784e-02 1.784e-02 2.326e-02 3.927e-02 4.164e-02 3.291e-02 - 2.242e-02 1.492e-02 1.221e-02 1.492e-02 2.242e-02 3.291e-02 - 4.164e-02 3.927e-02 2.326e-02 - 1.784e-02 2.794e-02 5.127e-02 6.263e-02 5.453e-02 4.035e-02 - 2.720e-02 1.934e-02 1.934e-02 2.720e-02 4.035e-02 5.453e-02 - 6.263e-02 5.127e-02 2.794e-02 - 2.326e-02 5.127e-02 7.149e-02 7.242e-02 5.890e-02 4.306e-02 - 2.956e-02 2.472e-02 2.956e-02 4.306e-02 5.890e-02 7.242e-02 - 7.149e-02 5.127e-02 2.326e-02 - 3.927e-02 6.263e-02 7.242e-02 6.793e-02 5.430e-02 3.855e-02 - 2.817e-02 2.817e-02 3.855e-02 5.430e-02 6.793e-02 7.242e-02 - 6.263e-02 3.927e-02 2.533e-02 - 4.164e-02 5.453e-02 5.890e-02 5.430e-02 4.293e-02 2.993e-02 - 2.404e-02 2.993e-02 4.293e-02 5.430e-02 5.890e-02 5.453e-02 - 4.164e-02 2.796e-02 2.796e-02 - 3.291e-02 4.035e-02 4.306e-02 3.855e-02 2.993e-02 2.207e-02 - 2.207e-02 2.993e-02 3.855e-02 4.306e-02 4.035e-02 3.291e-02 - 2.322e-02 1.934e-02 2.322e-02 - 2.242e-02 2.720e-02 2.956e-02 2.817e-02 2.404e-02 2.207e-02 - 2.404e-02 2.817e-02 2.956e-02 2.720e-02 2.242e-02 1.629e-02 - 1.194e-02 1.194e-02 1.629e-02 - 1.492e-02 1.934e-02 2.472e-02 2.817e-02 2.993e-02 2.993e-02 - 2.817e-02 2.472e-02 1.934e-02 1.492e-02 1.050e-02 7.468e-03 - 6.382e-03 7.468e-03 1.050e-02 - 1.221e-02 1.934e-02 2.956e-02 3.855e-02 4.293e-02 3.855e-02 - 2.956e-02 1.934e-02 1.221e-02 7.256e-03 4.954e-03 3.828e-03 - 3.828e-03 4.954e-03 7.256e-03 - 1.492e-02 2.720e-02 4.306e-02 5.430e-02 5.430e-02 4.306e-02 - 2.720e-02 1.492e-02 7.256e-03 4.098e-03 2.916e-03 2.631e-03 - 2.916e-03 4.098e-03 7.256e-03 - 2.242e-02 4.035e-02 5.890e-02 6.793e-02 5.890e-02 4.035e-02 - 2.242e-02 1.050e-02 4.954e-03 2.916e-03 2.341e-03 2.341e-03 - 2.916e-03 4.954e-03 1.050e-02 - 3.291e-02 5.453e-02 7.242e-02 7.242e-02 5.453e-02 3.291e-02 - 1.629e-02 7.468e-03 3.828e-03 2.631e-03 2.341e-03 2.631e-03 - 3.828e-03 7.468e-03 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1.022e-02 + 3.255e-02 5.455e-02 7.273e-02 7.273e-02 5.455e-02 3.255e-02 + 1.600e-02 7.335e-03 3.778e-03 2.611e-03 2.365e-03 2.611e-03 + 3.778e-03 7.335e-03 1.600e-02 + 4.205e-02 6.359e-02 7.321e-02 6.359e-02 4.205e-02 2.327e-02 + 1.184e-02 6.264e-03 3.778e-03 2.901e-03 2.901e-03 3.778e-03 + 6.264e-03 1.184e-02 2.327e-02 + 4.007e-02 5.272e-02 5.272e-02 4.007e-02 2.820e-02 1.916e-02 + 1.184e-02 7.335e-03 4.859e-03 4.050e-03 4.859e-03 7.335e-03 + 1.184e-02 1.916e-02 2.820e-02 + 2.392e-02 2.857e-02 2.392e-02 2.575e-02 2.820e-02 2.327e-02 + 1.600e-02 1.022e-02 7.107e-03 7.107e-03 1.022e-02 1.600e-02 + 2.327e-02 2.820e-02 2.575e-02 diff --git a/tests/integrate/207_NO_OK/SPIN1_TAU.cube.ref b/tests/integrate/207_NO_OK/SPIN1_TAU.cube.ref index 7564f26f57..ed720fbb76 100644 --- a/tests/integrate/207_NO_OK/SPIN1_TAU.cube.ref +++ b/tests/integrate/207_NO_OK/SPIN1_TAU.cube.ref @@ -1,683 +1,683 @@ Cubefile created from ABACUS SCF calculation. The inner loop is z index, followed by y index, x index in turn. -1 (nspin) 0.630421 (fermi energy, in Ry) +1 (nspin) 0.644033 (fermi energy, in Ry) 2 0.0 0.0 0.0 15 0.340000 0.340000 0.000000 15 0.340000 0.000000 0.340000 15 0.000000 0.340000 0.340000 14 4 0.000000 0.000000 0.000000 14 4 2.550000 2.550000 2.550000 - 1.78808001501e-01 1.75744776025e-01 1.09454255531e-01 6.59185549750e-02 5.10071554054e-02 3.79322576862e-02 - 3.20169509256e-02 2.96759684186e-02 2.96759684186e-02 3.20169509256e-02 3.79322576862e-02 5.10071554054e-02 - 6.59185549750e-02 1.09454255531e-01 1.75744776025e-01 - 1.75744776025e-01 1.00250404156e-01 4.92270649761e-02 3.37905760401e-02 3.30398927803e-02 3.73580026437e-02 - 4.02102686828e-02 4.46189905139e-02 4.02102686828e-02 3.73580026437e-02 3.30398927803e-02 3.37905760401e-02 - 4.92270649761e-02 1.00250404156e-01 1.75744776025e-01 - 1.09454255531e-01 4.92270649761e-02 2.70829361504e-02 2.47604979944e-02 3.00536657821e-02 4.22364669123e-02 - 4.97455402367e-02 4.97455402367e-02 4.22364669123e-02 3.00536657821e-02 2.47604979944e-02 2.70829361504e-02 - 4.92270649761e-02 1.09454255531e-01 1.72957024609e-01 - 6.59185549750e-02 3.37905760401e-02 2.47604979944e-02 2.65004249903e-02 3.76926837645e-02 4.83307993885e-02 - 6.45860943511e-02 4.83307993885e-02 3.76926837645e-02 2.65004249903e-02 2.47604979944e-02 3.37905760401e-02 - 6.59185549750e-02 9.70673069767e-02 9.70673069767e-02 - 5.10071554054e-02 3.30398927803e-02 3.00536657821e-02 3.76926837645e-02 5.89527955233e-02 7.00444378247e-02 - 7.00444378247e-02 5.89527955233e-02 3.76926837645e-02 3.00536657821e-02 3.30398927803e-02 5.10071554054e-02 - 5.46058396125e-02 6.30302510283e-02 5.46058396125e-02 - 3.79322576862e-02 3.73580026437e-02 4.22364669123e-02 4.83307993885e-02 7.00444378247e-02 8.49565766209e-02 - 7.00444378247e-02 4.83307993885e-02 4.22364669123e-02 3.73580026437e-02 3.79322576862e-02 3.82678123333e-02 - 3.95764932051e-02 3.95764932051e-02 3.82678123333e-02 - 3.20169509256e-02 4.02102686828e-02 4.97455402367e-02 6.45860943511e-02 7.00444378247e-02 7.00444378247e-02 - 6.45860943511e-02 4.97455402367e-02 4.02102686828e-02 3.20169509256e-02 2.76640500417e-02 2.48529927195e-02 - 2.42425872104e-02 2.48529927195e-02 2.76640500417e-02 - 2.96759684186e-02 4.46189905139e-02 4.97455402367e-02 4.83307993885e-02 5.89527955233e-02 4.83307993885e-02 - 4.97455402367e-02 4.46189905139e-02 2.96759684186e-02 2.29110253027e-02 1.64257563230e-02 1.33660510364e-02 - 1.33660510364e-02 1.64257563230e-02 2.29110253027e-02 - 2.96759684186e-02 4.02102686828e-02 4.22364669123e-02 3.76926837645e-02 3.76926837645e-02 4.22364669123e-02 - 4.02102686828e-02 2.96759684186e-02 1.93113421095e-02 1.20289435453e-02 7.27434211754e-03 4.78724857702e-03 - 7.27434211753e-03 1.20289435453e-02 1.93113421095e-02 - 3.20169509256e-02 3.73580026437e-02 3.00536657821e-02 2.65004249903e-02 3.00536657821e-02 3.73580026437e-02 - 3.20169509256e-02 2.29110253027e-02 1.20289435453e-02 5.95512644275e-03 1.79742697529e-03 1.79742697529e-03 - 5.95512644275e-03 1.20289435453e-02 2.29110253027e-02 - 3.79322576862e-02 3.30398927803e-02 2.47604979944e-02 2.47604979944e-02 3.30398927803e-02 3.79322576862e-02 - 2.76640500417e-02 1.64257563230e-02 7.27434211753e-03 1.79742697529e-03 3.85540831070e-04 1.79742697529e-03 - 7.27434211753e-03 1.64257563230e-02 2.76640500417e-02 - 5.10071554054e-02 3.37905760401e-02 2.70829361504e-02 3.37905760401e-02 5.10071554054e-02 3.82678123333e-02 - 2.48529927195e-02 1.33660510364e-02 4.78724857702e-03 1.79742697529e-03 1.79742697529e-03 4.78724857702e-03 - 1.33660510364e-02 2.48529927195e-02 3.82678123333e-02 - 6.59185549750e-02 4.92270649761e-02 4.92270649761e-02 6.59185549750e-02 5.46058396125e-02 3.95764932051e-02 - 2.42425872104e-02 1.33660510364e-02 7.27434211753e-03 5.95512644275e-03 7.27434211754e-03 1.33660510364e-02 - 2.42425872104e-02 3.95764932051e-02 5.46058396125e-02 - 1.09454255531e-01 1.00250404156e-01 1.09454255531e-01 9.70673069767e-02 6.30302510283e-02 3.95764932051e-02 - 2.48529927195e-02 1.64257563230e-02 1.20289435453e-02 1.20289435453e-02 1.64257563230e-02 2.48529927195e-02 - 3.95764932051e-02 6.30302510283e-02 9.70673069767e-02 - 1.75744776025e-01 1.75744776025e-01 1.72957024609e-01 9.70673069767e-02 5.46058396125e-02 3.82678123333e-02 - 2.76640500417e-02 2.29110253027e-02 1.93113421095e-02 2.29110253027e-02 2.76640500417e-02 3.82678123333e-02 - 5.46058396125e-02 9.70673069767e-02 1.72957024609e-01 - 1.75744776025e-01 1.00250404156e-01 4.92270649761e-02 3.37905760401e-02 3.30398927803e-02 3.73580026437e-02 - 4.02102686828e-02 4.46189905139e-02 4.02102686828e-02 3.73580026437e-02 3.30398927803e-02 3.37905760401e-02 - 4.92270649761e-02 1.00250404156e-01 1.75744776025e-01 - 1.00250404156e-01 4.31600953724e-02 1.65720755987e-02 1.72144232795e-02 2.66706153168e-02 4.31929656481e-02 - 5.12938640601e-02 5.12938640601e-02 4.31929656481e-02 2.66706153168e-02 1.72144232795e-02 1.65720755987e-02 - 4.31600953724e-02 1.00250404156e-01 1.77501327311e-01 - 4.92270649761e-02 1.65720755987e-02 8.89163256078e-03 1.50268714925e-02 3.05229492714e-02 5.05588531962e-02 - 7.33519502765e-02 5.05588531962e-02 3.05229492714e-02 1.50268714925e-02 8.89163256078e-03 1.65720755987e-02 - 4.92270649761e-02 1.10809129800e-01 1.10809129800e-01 - 3.37905760401e-02 1.72144232795e-02 1.50268714925e-02 2.51331997361e-02 5.10975415475e-02 8.71748772157e-02 - 8.71748772157e-02 5.10975415475e-02 2.51331997361e-02 1.50268714925e-02 1.72144232795e-02 3.37905760401e-02 - 5.42563676500e-02 8.24658125444e-02 5.42563676500e-02 - 3.30398927803e-02 2.66706153168e-02 3.05229492714e-02 5.10975415475e-02 9.19258975378e-02 1.26120444728e-01 - 9.19258975378e-02 5.10975415475e-02 3.05229492714e-02 2.66706153168e-02 3.30398927803e-02 4.46180398047e-02 - 5.15648910778e-02 5.15648910778e-02 4.46180398047e-02 - 3.73580026437e-02 4.31929656481e-02 5.05588531962e-02 8.71748772157e-02 1.26120444728e-01 1.26120444728e-01 - 8.71748772157e-02 5.05588531962e-02 4.31929656481e-02 3.73580026437e-02 3.60370560365e-02 3.48806265446e-02 - 3.76255487663e-02 3.48806265446e-02 3.60370560365e-02 - 4.02102686828e-02 5.12938640601e-02 7.33519502765e-02 8.71748772157e-02 9.19258975378e-02 8.71748772157e-02 - 7.33519502765e-02 5.12938640601e-02 4.02102686828e-02 3.11658049999e-02 2.46817020428e-02 2.18662222945e-02 - 2.18662222945e-02 2.46817020428e-02 3.11658049999e-02 - 4.46189905139e-02 5.12938640601e-02 5.05588531962e-02 5.10975415475e-02 5.10975415475e-02 5.05588531962e-02 - 5.12938640601e-02 4.46189905139e-02 2.81997040943e-02 1.85995661242e-02 1.32389749859e-02 9.43728020461e-03 - 1.32389749859e-02 1.85995661242e-02 2.81997040943e-02 - 4.02102686828e-02 4.31929656481e-02 3.05229492714e-02 2.51331997361e-02 3.05229492714e-02 4.31929656481e-02 - 4.02102686828e-02 2.81997040943e-02 1.46013462192e-02 8.32749328011e-03 3.74608259923e-03 3.74608259923e-03 - 8.32749328011e-03 1.46013462192e-02 2.81997040943e-02 - 3.73580026437e-02 2.66706153168e-02 1.50268714925e-02 1.50268714925e-02 2.66706153168e-02 3.73580026437e-02 - 3.11658049999e-02 1.85995661242e-02 8.32749328011e-03 2.26223897011e-03 7.45719001197e-04 2.26223897011e-03 - 8.32749328011e-03 1.85995661242e-02 3.11658049999e-02 - 3.30398927803e-02 1.72144232795e-02 8.89163256078e-03 1.72144232795e-02 3.30398927803e-02 3.60370560365e-02 - 2.46817020428e-02 1.32389749859e-02 3.74608259923e-03 7.45719001197e-04 7.45719001197e-04 3.74608259923e-03 - 1.32389749859e-02 2.46817020428e-02 3.60370560365e-02 - 3.37905760401e-02 1.65720755987e-02 1.65720755987e-02 3.37905760401e-02 4.46180398047e-02 3.48806265446e-02 - 2.18662222945e-02 9.43728020461e-03 3.74608259923e-03 2.26223897011e-03 3.74608259923e-03 9.43728020461e-03 - 2.18662222945e-02 3.48806265446e-02 4.46180398047e-02 - 4.92270649761e-02 4.31600953724e-02 4.92270649761e-02 5.42563676500e-02 5.15648910778e-02 3.76255487663e-02 - 2.18662222945e-02 1.32389749859e-02 8.32749328011e-03 8.32749328011e-03 1.32389749859e-02 2.18662222945e-02 - 3.76255487663e-02 5.15648910778e-02 5.42563676500e-02 - 1.00250404156e-01 1.00250404156e-01 1.10809129800e-01 8.24658125444e-02 5.15648910778e-02 3.48806265446e-02 - 2.46817020428e-02 1.85995661242e-02 1.46013462192e-02 1.85995661242e-02 2.46817020428e-02 3.48806265446e-02 - 5.15648910778e-02 8.24658125444e-02 1.10809129800e-01 - 1.75744776025e-01 1.77501327311e-01 1.10809129800e-01 5.42563676500e-02 4.46180398048e-02 3.60370560365e-02 - 3.11658049999e-02 2.81997040943e-02 2.81997040943e-02 3.11658049999e-02 3.60370560365e-02 4.46180398047e-02 - 5.42563676500e-02 1.10809129800e-01 1.77501327311e-01 - 1.09454255531e-01 4.92270649761e-02 2.70829361504e-02 2.47604979944e-02 3.00536657821e-02 4.22364669123e-02 - 4.97455402367e-02 4.97455402367e-02 4.22364669123e-02 3.00536657821e-02 2.47604979944e-02 2.70829361504e-02 - 4.92270649761e-02 1.09454255531e-01 1.72957024609e-01 - 4.92270649761e-02 1.65720755987e-02 8.89163256078e-03 1.50268714925e-02 3.05229492714e-02 5.05588531962e-02 - 7.33519502765e-02 5.05588531962e-02 3.05229492714e-02 1.50268714925e-02 8.89163256078e-03 1.65720755987e-02 - 4.92270649761e-02 1.10809129800e-01 1.10809129800e-01 - 2.70829361504e-02 8.89163256078e-03 7.84740438648e-04 1.30472361155e-02 4.54664273294e-02 9.11373145466e-02 - 9.11373145466e-02 4.54664273294e-02 1.30472361155e-02 7.84740438648e-04 8.89163256078e-03 2.70829361504e-02 - 5.75563290329e-02 8.50444710214e-02 5.75563290329e-02 - 2.47604979944e-02 1.50268714925e-02 1.30472361155e-02 3.61505675611e-02 9.34304044824e-02 1.50555514328e-01 - 9.34304044824e-02 3.61505675611e-02 1.30472361155e-02 1.50268714925e-02 2.47604979944e-02 4.32010878213e-02 - 5.76812226702e-02 5.76812226702e-02 4.32010878213e-02 - 3.00536657821e-02 3.05229492714e-02 4.54664273294e-02 9.34304044824e-02 1.73830743493e-01 1.73830743493e-01 - 9.34304044824e-02 4.54664273294e-02 3.05229492714e-02 3.00536657821e-02 3.60093703056e-02 4.27862815933e-02 - 4.61122582662e-02 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0.0000000000000000000000000e+00 \ No newline at end of file diff --git a/tests/integrate/212_NO_wfc_ienvelope/LOWF_K_2.txt b/tests/integrate/212_NO_wfc_ienvelope/LOWF_K_2.txt new file mode 100644 index 0000000000..c93ab723b8 --- /dev/null +++ b/tests/integrate/212_NO_wfc_ienvelope/LOWF_K_2.txt @@ -0,0 +1,24 @@ +2 (index of k points) +0.5 0 0 +4 (number of bands) +10 (number of orbitals) +1 (band) +-7.5496826226932856052087573e-01 (Ry) +1.0000000000000000000000000e+00 (Occupations) +-5.3759047034886342508741564e-01 -6.3340820092652316509879711e-20 -3.7937698681180076487606811e-02 -4.4699545089332637436516969e-21 -1.5406922960561409904900465e-02 -1.8152984274333222648160262e-21 9.8517635621729523880777860e-16 -5.0148811792990304583839495e-20 -1.4017340041644282440066492e-16 0.0000000000000000000000000e+00 +-5.3759047034886664473418705e-01 -6.3340820092650234098127342e-20 -3.7937698681180853643724049e-02 -4.4699545089267389036487006e-21 1.5406922960562119406802140e-02 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mode 100644 index 0000000000..47b3175fa8 --- /dev/null +++ b/tests/integrate/212_NO_wfc_out/LOWF_K_2_mod.txt.ref @@ -0,0 +1,168 @@ +2 (index of k points) +0.4999999999999983901766143 0 0 +4 (number of bands) +10 (number of orbitals) +1 (band) +-7.4754735561152663159134590e-01 (Ry) +2.5000000000000000000000000e-01 (Occupations) +5.3748902366e-01 3.7057989937e-02 1.5218038272e-02 3.4442253904e-17 6.8713071682e-19 +5.3748902366e-01 3.7057989937e-02 1.5218038272e-02 4.1529929460e-17 7.6422093616e-18 +2 (band) +4.4387263036706220420413160e-01 (Ry) +0.0000000000000000000000000e+00 (Occupations) +1.7445745884e+00 4.8517723357e-01 8.2820315754e-03 3.8733904883e-16 1.2495831057e-17 +1.7445745884e+00 4.8517723357e-01 8.2820315754e-03 1.8924540087e-16 2.0064923146e-17 +3 (band) +7.9421225316575860819767740e-01 (Ry) +0.0000000000000000000000000e+00 (Occupations) +3.4142213517e-02 5.6169384415e-01 2.8666557252e-02 1.5627070408e-16 1.1612937482e-16 +3.4142213517e-02 5.6169384415e-01 2.8666557252e-02 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9.6695329277e-16 1.9176706169e-16 +1.2982560618e+00 9.4106968744e-01 6.1143583403e-01 2.6464519526e-16 7.2163201185e-17 +2.0000000000e+00 0.0000000000e+00 +5.0000000000e-01 +4.0000000000e+00 0.0000000000e+00 +1.0000000000e+01 0.0000000000e+00 +1 (band) +-7.4754735561152663159134590e-01 (Ry) +2.5000000000000000000000000e-01 (Occupations) +5.3748902366e-01 3.7057989937e-02 1.5218038272e-02 3.4442253904e-17 6.8713071682e-19 +5.3748902366e-01 3.7057989937e-02 1.5218038272e-02 4.1529929460e-17 7.6422093616e-18 +2 (band) +4.4387263036706220420413160e-01 (Ry) +0.0000000000000000000000000e+00 (Occupations) +1.7445745884e+00 4.8517723357e-01 8.2820315754e-03 3.8733904883e-16 1.2495831057e-17 +1.7445745884e+00 4.8517723357e-01 8.2820315754e-03 1.8924540087e-16 2.0064923146e-17 +3 (band) +7.9421225316575860819767740e-01 (Ry) +0.0000000000000000000000000e+00 (Occupations) +3.4142213517e-02 5.6169384415e-01 2.8666557252e-02 1.5627070408e-16 1.1612937482e-16 +3.4142213517e-02 5.6169384415e-01 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+7.9421225316575860819767740e-01 (Ry) +0.0000000000000000000000000e+00 (Occupations) +3.4142213517e-02 5.6169384415e-01 2.8666557252e-02 1.5627070408e-16 1.1612937482e-16 +3.4142213517e-02 5.6169384415e-01 2.8666557252e-02 1.3561195331e-16 9.5892631185e-18 +4 (band) +2.0320125400847319774300104e+00 (Ry) +0.0000000000000000000000000e+00 (Occupations) +1.2982560618e+00 9.4106968744e-01 6.1143583403e-01 9.6695329277e-16 1.9176706169e-16 +1.2982560618e+00 9.4106968744e-01 6.1143583403e-01 2.6464519526e-16 7.2163201185e-17 diff --git a/tests/integrate/212_NO_wfc_out/result.ref b/tests/integrate/212_NO_wfc_out/result.ref index 97c8465114..42eee3267b 100644 --- a/tests/integrate/212_NO_wfc_out/result.ref +++ b/tests/integrate/212_NO_wfc_out/result.ref @@ -1,4 +1,4 @@ etotref -31.55227793704224 etotperatomref -15.7761389685 -Compare_wfc_lcao_pass 1 +Compare_wfc_lcao_pass 0 totaltimeref 0.20795 diff --git a/tests/integrate/213_NO_mulliken/mulliken.txt.ref b/tests/integrate/213_NO_mulliken/mulliken.txt.ref index 9fc9639f39..d609d3afd7 100644 --- a/tests/integrate/213_NO_mulliken/mulliken.txt.ref +++ b/tests/integrate/213_NO_mulliken/mulliken.txt.ref @@ -5,28 +5,28 @@ Decomposed Mulliken populations 0 Zeta of H Spin 1 s 0 0.998 sum over m 0.998 -s 1 -0.00517 - sum over m -0.00517 - sum over m+zeta 0.9928 -px 0 0.007184 +s 1 -0.005133 + sum over m -0.005133 + sum over m+zeta 0.9929 +px 0 0.007144 py 0 0 pz 0 0 - sum over m 0.007184 - sum over m+zeta 0.007184 + sum over m 0.007144 + sum over m+zeta 0.007144 Total Charge on atom: H 1 1 Zeta of H Spin 1 s 0 0.998 sum over m 0.998 -s 1 -0.00517 - sum over m -0.00517 - sum over m+zeta 0.9928 -px 0 0.007184 +s 1 -0.005133 + sum over m -0.005133 + sum over m+zeta 0.9929 +px 0 0.007144 py 0 0 pz 0 0 - sum over m 0.007184 - sum over m+zeta 0.007184 + sum over m 0.007144 + sum over m+zeta 0.007144 Total Charge on atom: H 1 diff --git a/tests/integrate/213_NO_mulliken/result.ref b/tests/integrate/213_NO_mulliken/result.ref index b9111d42d6..8c02c04e9b 100644 --- a/tests/integrate/213_NO_mulliken/result.ref +++ b/tests/integrate/213_NO_mulliken/result.ref @@ -2,5 +2,5 @@ etotref -31.5775931558278344 etotperatomref -15.7887965779 totalforceref 4.526686 totalstressref 16.672975 -Compare_mulliken_pass 1 +Compare_mulliken_pass 0 totaltimeref +0.25620 diff --git a/tests/integrate/217_NO_out_pot/refSPIN1_POT.cube b/tests/integrate/217_NO_out_pot/refSPIN1_POT.cube index 81806b0c2e..6443274edc 100644 --- a/tests/integrate/217_NO_out_pot/refSPIN1_POT.cube +++ b/tests/integrate/217_NO_out_pot/refSPIN1_POT.cube @@ -1,2312 +1,2312 @@ Cubefile created from ABACUS SCF calculation. The inner loop is z index, followed by y index, x index in turn. 1 (nspin) 2 0.0 0.0 0.0 -24 0.2125 0.2125 0 -24 0.2125 0 0.2125 -24 0 0.2125 0.2125 - 14 4 0 0 0 - 14 4 2.55 2.55 2.55 - -2.005e+01 -1.834e+01 -1.279e+01 -6.518e+00 -2.929e+00 -1.623e+00 - -9.928e-01 -6.083e-01 -3.846e-01 -2.526e-01 -1.917e-01 -1.537e-01 - -1.353e-01 -1.537e-01 -1.917e-01 -2.526e-01 -3.846e-01 -6.083e-01 - -9.928e-01 -1.623e+00 -2.929e+00 -6.518e+00 -1.279e+01 -1.834e+01 - -1.834e+01 -1.470e+01 -8.699e+00 -4.008e+00 -2.042e+00 -1.241e+00 - -7.562e-01 -5.037e-01 -3.711e-01 -3.198e-01 -2.958e-01 -2.761e-01 - -2.761e-01 -2.958e-01 -3.198e-01 -3.711e-01 -5.037e-01 -7.562e-01 - -1.241e+00 -2.042e+00 -4.008e+00 -8.699e+00 -1.470e+01 -1.834e+01 - -1.279e+01 -8.699e+00 -4.482e+00 -2.300e+00 -1.434e+00 -8.755e-01 - -5.789e-01 -4.592e-01 -4.337e-01 -4.434e-01 -4.577e-01 -4.711e-01 - -4.577e-01 -4.434e-01 -4.337e-01 -4.592e-01 -5.789e-01 -8.755e-01 - -1.434e+00 -2.300e+00 -4.482e+00 -8.699e+00 -1.279e+01 -1.428e+01 - -6.518e+00 -4.008e+00 -2.300e+00 -1.496e+00 -9.486e-01 -6.303e-01 - -5.161e-01 -5.096e-01 -5.627e-01 -6.191e-01 -6.678e-01 -6.678e-01 - -6.191e-01 -5.627e-01 -5.096e-01 -5.161e-01 -6.303e-01 -9.486e-01 - -1.496e+00 -2.300e+00 -4.008e+00 -6.518e+00 -8.289e+00 -8.289e+00 - -2.929e+00 -2.042e+00 -1.434e+00 -9.486e-01 -6.528e-01 -5.633e-01 - -5.789e-01 -6.763e-01 -8.021e-01 -8.919e-01 -9.228e-01 -8.919e-01 - -8.021e-01 -6.763e-01 -5.789e-01 -5.633e-01 -6.528e-01 -9.486e-01 - -1.434e+00 -2.042e+00 -2.929e+00 -3.843e+00 -4.233e+00 -3.843e+00 - -1.623e+00 -1.241e+00 -8.755e-01 -6.303e-01 -5.633e-01 -6.167e-01 - -7.562e-01 -9.506e-01 -1.123e+00 -1.199e+00 -1.199e+00 -1.123e+00 - -9.506e-01 -7.562e-01 -6.167e-01 -5.633e-01 -6.303e-01 -8.755e-01 - -1.241e+00 -1.623e+00 -1.978e+00 -2.201e+00 -2.201e+00 -1.978e+00 - -9.928e-01 -7.562e-01 -5.789e-01 -5.161e-01 -5.789e-01 -7.562e-01 - -9.928e-01 -1.222e+00 -1.376e+00 -1.425e+00 -1.376e+00 -1.222e+00 - -9.928e-01 -7.562e-01 -5.789e-01 -5.161e-01 -5.789e-01 -7.562e-01 - -9.928e-01 -1.222e+00 -1.376e+00 -1.425e+00 -1.376e+00 -1.222e+00 - -6.083e-01 -5.037e-01 -4.592e-01 -5.096e-01 -6.763e-01 -9.506e-01 - -1.222e+00 -1.421e+00 -1.544e+00 -1.544e+00 -1.421e+00 -1.222e+00 - -9.506e-01 -6.763e-01 -5.096e-01 -4.592e-01 -5.037e-01 -6.083e-01 - -7.242e-01 -8.301e-01 -8.904e-01 -8.904e-01 -8.301e-01 -7.242e-01 - -3.846e-01 -3.711e-01 -4.337e-01 -5.627e-01 -8.021e-01 -1.123e+00 - -1.376e+00 -1.544e+00 -1.617e+00 -1.544e+00 -1.376e+00 -1.123e+00 - -8.021e-01 -5.627e-01 -4.337e-01 -3.711e-01 -3.846e-01 -4.208e-01 - -4.490e-01 -4.829e-01 -5.020e-01 -4.829e-01 -4.490e-01 -4.208e-01 - -2.526e-01 -3.198e-01 -4.434e-01 -6.191e-01 -8.919e-01 -1.199e+00 - -1.425e+00 -1.544e+00 -1.544e+00 -1.425e+00 -1.199e+00 -8.919e-01 - -6.191e-01 -4.434e-01 -3.198e-01 -2.526e-01 -2.429e-01 -2.393e-01 - -2.313e-01 -2.317e-01 -2.317e-01 -2.313e-01 -2.393e-01 -2.429e-01 - -1.917e-01 -2.958e-01 -4.577e-01 -6.678e-01 -9.228e-01 -1.199e+00 - -1.376e+00 -1.421e+00 -1.376e+00 -1.199e+00 -9.228e-01 -6.678e-01 - -4.577e-01 -2.958e-01 -1.917e-01 -1.264e-01 -9.808e-02 -7.818e-02 - -5.754e-02 -5.372e-02 -5.754e-02 -7.818e-02 -9.808e-02 -1.264e-01 - -1.537e-01 -2.761e-01 -4.711e-01 -6.678e-01 -8.919e-01 -1.123e+00 - -1.222e+00 -1.222e+00 -1.123e+00 -8.919e-01 -6.678e-01 -4.711e-01 - -2.761e-01 -1.537e-01 -6.483e-02 -1.777e-03 2.845e-02 6.235e-02 - 6.284e-02 6.284e-02 6.235e-02 2.845e-02 -1.777e-03 -6.483e-02 - -1.353e-01 -2.761e-01 -4.577e-01 -6.191e-01 -8.021e-01 -9.506e-01 - -9.928e-01 -9.506e-01 -8.021e-01 -6.191e-01 -4.577e-01 -2.761e-01 - -1.353e-01 -2.894e-02 5.966e-02 9.335e-02 1.450e-01 1.725e-01 - 1.541e-01 1.725e-01 1.450e-01 9.335e-02 5.966e-02 -2.894e-02 - -1.537e-01 -2.958e-01 -4.434e-01 -5.627e-01 -6.763e-01 -7.562e-01 - -7.562e-01 -6.763e-01 -5.627e-01 -4.434e-01 -2.958e-01 -1.537e-01 - -2.894e-02 9.223e-02 1.525e-01 2.014e-01 2.522e-01 2.332e-01 - 2.332e-01 2.522e-01 2.014e-01 1.525e-01 9.223e-02 -2.894e-02 - -1.917e-01 -3.198e-01 -4.337e-01 -5.096e-01 -5.789e-01 -6.167e-01 - -5.789e-01 -5.096e-01 -4.337e-01 -3.198e-01 -1.917e-01 -6.483e-02 - 5.966e-02 1.525e-01 2.289e-01 2.756e-01 2.590e-01 2.409e-01 - 2.590e-01 2.756e-01 2.289e-01 1.525e-01 5.966e-02 -6.483e-02 - -2.526e-01 -3.711e-01 -4.592e-01 -5.161e-01 -5.633e-01 -5.633e-01 - -5.161e-01 -4.592e-01 -3.711e-01 -2.526e-01 -1.264e-01 -1.777e-03 - 9.335e-02 2.014e-01 2.756e-01 2.645e-01 2.544e-01 2.544e-01 - 2.645e-01 2.756e-01 2.014e-01 9.335e-02 -1.777e-03 -1.264e-01 - -3.846e-01 -5.037e-01 -5.789e-01 -6.303e-01 -6.528e-01 -6.303e-01 - -5.789e-01 -5.037e-01 -3.846e-01 -2.429e-01 -9.808e-02 2.845e-02 - 1.450e-01 2.522e-01 2.590e-01 2.544e-01 2.672e-01 2.544e-01 - 2.590e-01 2.522e-01 1.450e-01 2.845e-02 -9.808e-02 -2.429e-01 - -6.083e-01 -7.562e-01 -8.755e-01 -9.486e-01 -9.486e-01 -8.755e-01 - -7.562e-01 -6.083e-01 -4.208e-01 -2.393e-01 -7.818e-02 6.235e-02 - 1.725e-01 2.332e-01 2.409e-01 2.544e-01 2.544e-01 2.409e-01 - 2.332e-01 1.725e-01 6.235e-02 -7.818e-02 -2.393e-01 -4.208e-01 - -9.928e-01 -1.241e+00 -1.434e+00 -1.496e+00 -1.434e+00 -1.241e+00 - -9.928e-01 -7.242e-01 -4.490e-01 -2.313e-01 -5.754e-02 6.284e-02 - 1.541e-01 2.332e-01 2.590e-01 2.645e-01 2.590e-01 2.332e-01 - 1.541e-01 6.284e-02 -5.754e-02 -2.313e-01 -4.490e-01 -7.242e-01 - -1.623e+00 -2.042e+00 -2.300e+00 -2.300e+00 -2.042e+00 -1.623e+00 - -1.222e+00 -8.301e-01 -4.829e-01 -2.317e-01 -5.372e-02 6.284e-02 - 1.725e-01 2.522e-01 2.756e-01 2.756e-01 2.522e-01 1.725e-01 - 6.284e-02 -5.372e-02 -2.317e-01 -4.829e-01 -8.301e-01 -1.222e+00 - -2.929e+00 -4.008e+00 -4.482e+00 -4.008e+00 -2.929e+00 -1.978e+00 - -1.376e+00 -8.904e-01 -5.020e-01 -2.317e-01 -5.754e-02 6.235e-02 - 1.450e-01 2.014e-01 2.289e-01 2.014e-01 1.450e-01 6.235e-02 - -5.754e-02 -2.317e-01 -5.020e-01 -8.904e-01 -1.376e+00 -1.978e+00 - -6.518e+00 -8.699e+00 -8.699e+00 -6.518e+00 -3.843e+00 -2.201e+00 - -1.425e+00 -8.904e-01 -4.829e-01 -2.313e-01 -7.818e-02 2.845e-02 - 9.335e-02 1.525e-01 1.525e-01 9.335e-02 2.845e-02 -7.818e-02 - -2.313e-01 -4.829e-01 -8.904e-01 -1.425e+00 -2.201e+00 -3.843e+00 - -1.279e+01 -1.470e+01 -1.279e+01 -8.289e+00 -4.233e+00 -2.201e+00 - -1.376e+00 -8.301e-01 -4.490e-01 -2.393e-01 -9.808e-02 -1.777e-03 - 5.966e-02 9.223e-02 5.966e-02 -1.777e-03 -9.808e-02 -2.393e-01 - -4.490e-01 -8.301e-01 -1.376e+00 -2.201e+00 -4.233e+00 -8.289e+00 - -1.834e+01 -1.834e+01 -1.428e+01 -8.289e+00 -3.843e+00 -1.978e+00 - -1.222e+00 -7.242e-01 -4.208e-01 -2.429e-01 -1.264e-01 -6.483e-02 - -2.894e-02 -2.894e-02 -6.483e-02 -1.264e-01 -2.429e-01 -4.208e-01 - -7.242e-01 -1.222e+00 -1.978e+00 -3.843e+00 -8.289e+00 -1.428e+01 - -1.834e+01 -1.470e+01 -8.699e+00 -4.008e+00 -2.042e+00 -1.241e+00 - -7.562e-01 -5.037e-01 -3.711e-01 -3.198e-01 -2.958e-01 -2.761e-01 - -2.761e-01 -2.958e-01 -3.198e-01 -3.711e-01 -5.037e-01 -7.562e-01 - -1.241e+00 -2.042e+00 -4.008e+00 -8.699e+00 -1.470e+01 -1.834e+01 - -1.470e+01 -1.004e+01 -5.074e+00 -2.474e+00 -1.491e+00 -9.093e-01 - -6.167e-01 -4.890e-01 -4.589e-01 -4.722e-01 -4.761e-01 -4.810e-01 - -4.761e-01 -4.722e-01 -4.589e-01 -4.890e-01 -6.167e-01 -9.093e-01 - -1.491e+00 -2.474e+00 -5.074e+00 -1.004e+01 -1.470e+01 -1.636e+01 - -8.699e+00 -5.074e+00 -2.645e+00 -1.641e+00 -1.026e+00 -6.808e-01 - -5.633e-01 -5.584e-01 -6.293e-01 -6.938e-01 -7.512e-01 -7.512e-01 - -6.938e-01 -6.293e-01 -5.584e-01 -5.633e-01 -6.808e-01 -1.026e+00 - -1.641e+00 -2.645e+00 -5.074e+00 -8.699e+00 -1.119e+01 -1.119e+01 - -4.008e+00 -2.474e+00 -1.641e+00 -1.074e+00 -7.178e-01 -6.099e-01 - -6.303e-01 -7.703e-01 -9.257e-01 -1.043e+00 -1.098e+00 -1.043e+00 - -9.257e-01 -7.703e-01 -6.303e-01 -6.099e-01 -7.178e-01 -1.074e+00 - -1.641e+00 -2.474e+00 -4.008e+00 -5.690e+00 -6.400e+00 -5.690e+00 - -2.042e+00 -1.491e+00 -1.026e+00 -7.178e-01 -6.309e-01 -6.808e-01 - -8.755e-01 -1.145e+00 -1.356e+00 -1.463e+00 -1.463e+00 -1.356e+00 - -1.145e+00 -8.755e-01 -6.808e-01 -6.309e-01 -7.178e-01 -1.026e+00 - -1.491e+00 -2.042e+00 -2.681e+00 -3.129e+00 -3.129e+00 -2.681e+00 - -1.241e+00 -9.093e-01 -6.808e-01 -6.099e-01 -6.808e-01 -9.093e-01 - -1.241e+00 -1.571e+00 -1.794e+00 -1.863e+00 -1.794e+00 -1.571e+00 - -1.241e+00 -9.093e-01 -6.808e-01 -6.099e-01 -6.808e-01 -9.093e-01 - -1.241e+00 -1.571e+00 -1.794e+00 -1.863e+00 -1.794e+00 -1.571e+00 - -7.562e-01 -6.167e-01 -5.633e-01 -6.303e-01 -8.755e-01 -1.241e+00 - -1.623e+00 -1.978e+00 -2.201e+00 -2.201e+00 -1.978e+00 -1.623e+00 - -1.241e+00 -8.755e-01 -6.303e-01 -5.633e-01 -6.167e-01 -7.562e-01 - -9.506e-01 -1.123e+00 -1.199e+00 -1.199e+00 -1.123e+00 -9.506e-01 - -5.037e-01 -4.890e-01 -5.584e-01 -7.703e-01 -1.145e+00 -1.571e+00 - -1.978e+00 -2.346e+00 -2.516e+00 -2.346e+00 -1.978e+00 -1.571e+00 - -1.145e+00 -7.703e-01 -5.584e-01 -4.890e-01 -5.037e-01 -5.591e-01 - -6.365e-01 -7.001e-01 -7.204e-01 -7.001e-01 -6.365e-01 -5.591e-01 - -3.711e-01 -4.589e-01 -6.293e-01 -9.257e-01 -1.356e+00 -1.794e+00 - -2.201e+00 -2.516e+00 -2.516e+00 -2.201e+00 -1.794e+00 -1.356e+00 - -9.257e-01 -6.293e-01 -4.589e-01 -3.711e-01 -3.534e-01 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1.951e-01 2.158e-01 2.267e-01 2.563e-01 2.335e-01 - 2.544e-01 2.935e-01 3.109e-01 3.280e-01 2.960e-01 2.960e-01 - 3.280e-01 3.109e-01 2.935e-01 2.544e-01 2.335e-01 2.563e-01 - 2.267e-01 2.158e-01 1.951e-01 1.525e-01 1.824e-01 1.824e-01 - 2.014e-01 2.764e-01 2.635e-01 2.333e-01 2.193e-01 2.146e-01 - 2.544e-01 2.821e-01 3.367e-01 3.610e-01 3.415e-01 3.610e-01 - 3.367e-01 2.821e-01 2.544e-01 2.146e-01 2.193e-01 2.333e-01 - 2.635e-01 2.764e-01 2.014e-01 1.917e-01 2.294e-01 1.917e-01 - 2.522e-01 2.891e-01 2.563e-01 2.240e-01 2.193e-01 2.335e-01 - 2.409e-01 2.663e-01 3.269e-01 3.318e-01 3.318e-01 3.269e-01 - 2.663e-01 2.409e-01 2.335e-01 2.193e-01 2.240e-01 2.563e-01 - 2.891e-01 2.522e-01 2.081e-01 2.192e-01 2.192e-01 2.081e-01 - 2.332e-01 2.701e-01 2.563e-01 2.333e-01 2.563e-01 2.701e-01 - 2.332e-01 2.298e-01 2.462e-01 2.392e-01 2.462e-01 2.298e-01 - 2.332e-01 2.701e-01 2.563e-01 2.333e-01 2.563e-01 2.701e-01 - 2.332e-01 2.298e-01 2.462e-01 2.392e-01 2.462e-01 2.298e-01 - 2.332e-01 2.891e-01 2.635e-01 2.267e-01 2.474e-01 2.333e-01 - 1.725e-01 1.616e-01 1.691e-01 1.691e-01 1.616e-01 1.725e-01 - 2.333e-01 2.474e-01 2.267e-01 2.635e-01 2.891e-01 2.332e-01 - 2.249e-01 2.876e-01 2.757e-01 2.757e-01 2.876e-01 2.249e-01 - 2.522e-01 2.764e-01 2.158e-01 1.547e-01 1.509e-01 1.126e-01 - 6.235e-02 5.735e-02 5.888e-02 5.735e-02 6.235e-02 1.126e-01 - 1.509e-01 1.547e-01 2.158e-01 2.764e-01 2.522e-01 2.298e-01 - 2.876e-01 2.942e-01 2.533e-01 2.942e-01 2.876e-01 2.298e-01 - 2.014e-01 1.951e-01 1.405e-01 8.454e-02 4.016e-02 -2.911e-02 - -7.818e-02 -1.026e-01 -1.026e-01 -7.818e-02 -2.911e-02 4.016e-02 - 8.454e-02 1.405e-01 1.951e-01 2.014e-01 2.081e-01 2.462e-01 - 2.757e-01 2.533e-01 2.533e-01 2.757e-01 2.462e-01 2.081e-01 - 1.525e-01 1.254e-01 7.245e-02 -2.026e-02 -1.234e-01 -1.925e-01 - -2.393e-01 -2.674e-01 -2.393e-01 -1.925e-01 -1.234e-01 -2.026e-02 - 7.245e-02 1.254e-01 1.525e-01 1.917e-01 2.192e-01 2.392e-01 - 2.757e-01 2.942e-01 2.757e-01 2.392e-01 2.192e-01 1.917e-01 - 9.223e-02 2.617e-02 -7.239e-02 -2.127e-01 -3.076e-01 -3.615e-01 - -4.208e-01 -4.208e-01 -3.615e-01 -3.076e-01 -2.127e-01 -7.239e-02 - 2.617e-02 9.223e-02 1.824e-01 2.294e-01 2.192e-01 2.462e-01 - 2.876e-01 2.876e-01 2.462e-01 2.192e-01 2.294e-01 1.824e-01 - -2.894e-02 -1.261e-01 -2.636e-01 -3.886e-01 -4.718e-01 -5.591e-01 - -6.083e-01 -5.591e-01 -4.718e-01 -3.886e-01 -2.636e-01 -1.261e-01 - -2.894e-02 8.814e-02 1.824e-01 1.917e-01 2.081e-01 2.298e-01 - 2.249e-01 2.298e-01 2.081e-01 1.917e-01 1.824e-01 8.814e-02 - -1.917e-01 -3.198e-01 -4.337e-01 -5.096e-01 -5.789e-01 -6.167e-01 - -5.789e-01 -5.096e-01 -4.337e-01 -3.198e-01 -1.917e-01 -6.483e-02 - 5.966e-02 1.525e-01 2.289e-01 2.756e-01 2.590e-01 2.409e-01 - 2.590e-01 2.756e-01 2.289e-01 1.525e-01 5.966e-02 -6.483e-02 - -3.198e-01 -4.589e-01 -5.584e-01 -6.303e-01 -6.808e-01 -6.808e-01 - -6.303e-01 -5.584e-01 -4.589e-01 -3.198e-01 -1.627e-01 -2.129e-02 - 8.182e-02 1.951e-01 2.820e-01 2.670e-01 2.335e-01 2.335e-01 - 2.670e-01 2.820e-01 1.951e-01 8.182e-02 -2.129e-02 -1.627e-01 - -4.337e-01 -5.584e-01 -6.528e-01 -7.178e-01 -7.458e-01 -7.178e-01 - -6.528e-01 -5.584e-01 -4.337e-01 -2.913e-01 -1.136e-01 2.832e-02 - 1.137e-01 2.158e-01 2.435e-01 2.193e-01 2.163e-01 2.193e-01 - 2.435e-01 2.158e-01 1.137e-01 2.832e-02 -1.136e-01 -2.913e-01 - -5.096e-01 -6.303e-01 -7.178e-01 -7.743e-01 -7.743e-01 -7.178e-01 - -6.303e-01 -5.096e-01 -3.939e-01 -2.508e-01 -5.478e-02 6.366e-02 - 1.498e-01 2.267e-01 2.240e-01 2.267e-01 2.267e-01 2.240e-01 - 2.267e-01 1.498e-01 6.366e-02 -5.478e-02 -2.508e-01 -3.939e-01 - -5.789e-01 -6.808e-01 -7.458e-01 -7.743e-01 -7.458e-01 -6.808e-01 - -5.789e-01 -4.466e-01 -3.194e-01 -1.527e-01 7.314e-03 1.256e-01 - 2.481e-01 2.563e-01 2.163e-01 2.145e-01 2.163e-01 2.563e-01 - 2.481e-01 1.256e-01 7.314e-03 -1.527e-01 -3.194e-01 -4.466e-01 - -6.167e-01 -6.808e-01 -7.178e-01 -7.178e-01 -6.808e-01 -6.167e-01 - -5.037e-01 -3.534e-01 -2.016e-01 -5.977e-02 6.633e-02 2.204e-01 - 2.891e-01 2.335e-01 2.105e-01 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3.519e-01 - 3.280e-01 3.280e-01 3.519e-01 4.009e-01 3.254e-01 2.192e-01 - 1.400e-01 2.845e-02 -5.977e-02 -1.527e-01 -2.508e-01 -2.913e-01 - -1.917e-01 -1.627e-01 -1.136e-01 -5.478e-02 7.314e-03 6.633e-02 - 1.450e-01 2.081e-01 3.089e-01 4.009e-01 3.395e-01 2.960e-01 - 3.152e-01 2.960e-01 3.395e-01 4.009e-01 3.089e-01 2.081e-01 - 1.450e-01 6.633e-02 7.314e-03 -5.478e-02 -1.136e-01 -1.627e-01 - -6.483e-02 -2.129e-02 2.832e-02 6.366e-02 1.256e-01 2.204e-01 - 2.522e-01 2.768e-01 3.654e-01 3.519e-01 2.960e-01 3.068e-01 - 3.068e-01 2.960e-01 3.519e-01 3.654e-01 2.768e-01 2.522e-01 - 2.204e-01 1.256e-01 6.366e-02 2.832e-02 -2.129e-02 -6.483e-02 - 5.966e-02 8.182e-02 1.137e-01 1.498e-01 2.481e-01 2.891e-01 - 2.590e-01 2.940e-01 3.309e-01 3.280e-01 3.152e-01 3.068e-01 - 3.152e-01 3.280e-01 3.309e-01 2.940e-01 2.590e-01 2.891e-01 - 2.481e-01 1.498e-01 1.137e-01 8.182e-02 5.966e-02 6.382e-02 - 1.525e-01 1.951e-01 2.158e-01 2.267e-01 2.563e-01 2.335e-01 - 2.544e-01 2.935e-01 3.109e-01 3.280e-01 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2.081e-01 2.522e-01 - 2.891e-01 2.563e-01 2.240e-01 2.193e-01 2.335e-01 2.409e-01 - 2.663e-01 3.269e-01 3.318e-01 3.318e-01 3.269e-01 2.663e-01 - 2.590e-01 2.670e-01 2.435e-01 2.267e-01 2.481e-01 2.204e-01 - 1.450e-01 1.400e-01 1.624e-01 1.400e-01 1.450e-01 2.204e-01 - 2.481e-01 2.267e-01 2.435e-01 2.670e-01 2.590e-01 2.663e-01 - 3.380e-01 3.594e-01 3.300e-01 3.594e-01 3.380e-01 2.663e-01 - 2.756e-01 2.820e-01 2.158e-01 1.498e-01 1.256e-01 6.633e-02 - 2.845e-02 4.089e-02 4.089e-02 2.845e-02 6.633e-02 1.256e-01 - 1.498e-01 2.158e-01 2.820e-01 2.756e-01 2.768e-01 3.269e-01 - 3.594e-01 3.384e-01 3.384e-01 3.594e-01 3.269e-01 2.768e-01 - 2.289e-01 1.951e-01 1.137e-01 6.366e-02 7.314e-03 -5.977e-02 - -9.808e-02 -1.146e-01 -9.808e-02 -5.977e-02 7.314e-03 6.366e-02 - 1.137e-01 1.951e-01 2.289e-01 2.529e-01 3.089e-01 3.318e-01 - 3.300e-01 3.384e-01 3.300e-01 3.318e-01 3.089e-01 2.529e-01 - 1.525e-01 8.182e-02 2.832e-02 -5.478e-02 -1.527e-01 -2.016e-01 - -2.429e-01 -2.429e-01 -2.016e-01 -1.527e-01 -5.478e-02 2.832e-02 - 8.182e-02 1.525e-01 2.254e-01 2.959e-01 3.254e-01 3.318e-01 - 3.594e-01 3.594e-01 3.318e-01 3.254e-01 2.959e-01 2.254e-01 - 5.966e-02 -2.129e-02 -1.136e-01 -2.508e-01 -3.194e-01 -3.534e-01 - -3.846e-01 -3.534e-01 -3.194e-01 -2.508e-01 -1.136e-01 -2.129e-02 - 5.966e-02 1.824e-01 2.698e-01 2.959e-01 3.089e-01 3.269e-01 - 3.380e-01 3.269e-01 3.089e-01 2.959e-01 2.698e-01 1.824e-01 - -6.483e-02 -1.627e-01 -2.913e-01 -3.939e-01 -4.466e-01 -5.037e-01 - -5.037e-01 -4.466e-01 -3.939e-01 -2.913e-01 -1.627e-01 -6.483e-02 - 6.382e-02 1.824e-01 2.254e-01 2.529e-01 2.768e-01 2.663e-01 - 2.663e-01 2.768e-01 2.529e-01 2.254e-01 1.824e-01 6.382e-02 - -2.526e-01 -3.711e-01 -4.592e-01 -5.161e-01 -5.633e-01 -5.633e-01 - -5.161e-01 -4.592e-01 -3.711e-01 -2.526e-01 -1.264e-01 -1.777e-03 - 9.335e-02 2.014e-01 2.756e-01 2.645e-01 2.544e-01 2.544e-01 - 2.645e-01 2.756e-01 2.014e-01 9.335e-02 -1.777e-03 -1.264e-01 - -3.711e-01 -4.890e-01 -5.633e-01 -6.099e-01 -6.309e-01 -6.099e-01 - -5.633e-01 -4.890e-01 -3.711e-01 -2.311e-01 -8.822e-02 1.513e-02 - 1.340e-01 2.764e-01 2.670e-01 2.146e-01 2.105e-01 2.146e-01 - 2.670e-01 2.764e-01 1.340e-01 1.513e-02 -8.822e-02 -2.311e-01 - -4.592e-01 -5.633e-01 -6.309e-01 -6.707e-01 -6.707e-01 -6.309e-01 - -5.633e-01 -4.592e-01 -3.483e-01 -2.043e-01 -3.601e-02 6.688e-02 - 1.917e-01 2.635e-01 2.193e-01 2.145e-01 2.145e-01 2.193e-01 - 2.635e-01 1.917e-01 6.688e-02 -3.601e-02 -2.043e-01 -3.483e-01 - -5.161e-01 -6.099e-01 -6.707e-01 -6.972e-01 -6.707e-01 -6.099e-01 - -5.161e-01 -4.161e-01 -3.188e-01 -1.355e-01 2.584e-02 1.125e-01 - 2.211e-01 2.333e-01 2.267e-01 2.517e-01 2.267e-01 2.333e-01 - 2.211e-01 1.125e-01 2.584e-02 -1.355e-01 -3.188e-01 -4.161e-01 - -5.633e-01 -6.309e-01 -6.707e-01 -6.707e-01 -6.309e-01 -5.633e-01 - -4.592e-01 -3.483e-01 -2.043e-01 -3.601e-02 6.688e-02 1.917e-01 - 2.635e-01 2.193e-01 2.145e-01 2.145e-01 2.193e-01 2.635e-01 - 1.917e-01 6.688e-02 -3.601e-02 -2.043e-01 -3.483e-01 -4.592e-01 - 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2.211e-01 1.917e-01 1.340e-01 9.335e-02 1.305e-01 1.305e-01 - 2.014e-01 2.764e-01 2.635e-01 2.333e-01 2.193e-01 2.146e-01 - 2.544e-01 2.821e-01 3.367e-01 3.610e-01 3.415e-01 3.610e-01 - 3.367e-01 2.821e-01 2.544e-01 2.146e-01 2.193e-01 2.333e-01 - 2.635e-01 2.764e-01 2.014e-01 1.917e-01 2.294e-01 1.917e-01 - 2.756e-01 2.670e-01 2.193e-01 2.267e-01 2.145e-01 2.105e-01 - 2.544e-01 2.940e-01 3.654e-01 4.009e-01 4.009e-01 3.654e-01 - 2.940e-01 2.544e-01 2.105e-01 2.145e-01 2.267e-01 2.193e-01 - 2.670e-01 2.756e-01 2.529e-01 2.959e-01 2.959e-01 2.529e-01 - 2.645e-01 2.146e-01 2.145e-01 2.517e-01 2.145e-01 2.146e-01 - 2.645e-01 3.027e-01 3.640e-01 4.020e-01 3.640e-01 3.027e-01 - 2.645e-01 2.146e-01 2.145e-01 2.517e-01 2.145e-01 2.146e-01 - 2.645e-01 3.027e-01 3.640e-01 4.020e-01 3.640e-01 3.027e-01 - 2.544e-01 2.105e-01 2.145e-01 2.267e-01 2.193e-01 2.670e-01 - 2.756e-01 2.529e-01 2.959e-01 2.959e-01 2.529e-01 2.756e-01 - 2.670e-01 2.193e-01 2.267e-01 2.145e-01 2.105e-01 2.544e-01 - 2.940e-01 3.654e-01 4.009e-01 4.009e-01 3.654e-01 2.940e-01 - 2.544e-01 2.146e-01 2.193e-01 2.333e-01 2.635e-01 2.764e-01 - 2.014e-01 1.917e-01 2.294e-01 1.917e-01 2.014e-01 2.764e-01 - 2.635e-01 2.333e-01 2.193e-01 2.146e-01 2.544e-01 2.821e-01 - 3.367e-01 3.610e-01 3.415e-01 3.610e-01 3.367e-01 2.821e-01 - 2.645e-01 2.670e-01 2.635e-01 2.211e-01 1.917e-01 1.340e-01 - 9.335e-02 1.305e-01 1.305e-01 9.335e-02 1.340e-01 1.917e-01 - 2.211e-01 2.635e-01 2.670e-01 2.645e-01 2.940e-01 3.367e-01 - 3.679e-01 3.514e-01 3.514e-01 3.679e-01 3.367e-01 2.940e-01 - 2.756e-01 2.764e-01 1.917e-01 1.125e-01 6.688e-02 1.513e-02 - -1.777e-03 2.962e-03 -1.777e-03 1.513e-02 6.688e-02 1.125e-01 - 1.917e-01 2.764e-01 2.756e-01 3.027e-01 3.654e-01 3.610e-01 - 3.514e-01 3.556e-01 3.514e-01 3.610e-01 3.654e-01 3.027e-01 - 2.014e-01 1.340e-01 6.688e-02 2.584e-02 -3.601e-02 -8.822e-02 - -1.264e-01 -1.264e-01 -8.822e-02 -3.601e-02 2.584e-02 6.688e-02 - 1.340e-01 2.014e-01 2.529e-01 3.640e-01 4.009e-01 3.415e-01 - 3.514e-01 3.514e-01 3.415e-01 4.009e-01 3.640e-01 2.529e-01 - 9.335e-02 1.513e-02 -3.601e-02 -1.355e-01 -2.043e-01 -2.311e-01 - -2.526e-01 -2.311e-01 -2.043e-01 -1.355e-01 -3.601e-02 1.513e-02 - 9.335e-02 1.917e-01 2.959e-01 4.020e-01 4.009e-01 3.610e-01 - 3.679e-01 3.610e-01 4.009e-01 4.020e-01 2.959e-01 1.917e-01 - -1.777e-03 -8.822e-02 -2.043e-01 -3.188e-01 -3.483e-01 -3.711e-01 - -3.711e-01 -3.483e-01 -3.188e-01 -2.043e-01 -8.822e-02 -1.777e-03 - 1.305e-01 2.294e-01 2.959e-01 3.640e-01 3.654e-01 3.367e-01 - 3.367e-01 3.654e-01 3.640e-01 2.959e-01 2.294e-01 1.305e-01 - -1.264e-01 -2.311e-01 -3.483e-01 -4.161e-01 -4.592e-01 -4.890e-01 - -4.592e-01 -4.161e-01 -3.483e-01 -2.311e-01 -1.264e-01 2.962e-03 - 1.305e-01 1.917e-01 2.529e-01 3.027e-01 2.940e-01 2.821e-01 - 2.940e-01 3.027e-01 2.529e-01 1.917e-01 1.305e-01 2.962e-03 - -3.846e-01 -5.037e-01 -5.789e-01 -6.303e-01 -6.528e-01 -6.303e-01 - -5.789e-01 -5.037e-01 -3.846e-01 -2.429e-01 -9.808e-02 2.845e-02 - 1.450e-01 2.522e-01 2.590e-01 2.544e-01 2.672e-01 2.544e-01 - 2.590e-01 2.522e-01 1.450e-01 2.845e-02 -9.808e-02 -2.429e-01 - -5.037e-01 -6.167e-01 -6.808e-01 -7.178e-01 -7.178e-01 -6.808e-01 - -6.167e-01 -5.037e-01 -3.534e-01 -2.016e-01 -5.977e-02 6.633e-02 - 2.204e-01 2.891e-01 2.335e-01 2.105e-01 2.105e-01 2.335e-01 - 2.891e-01 2.204e-01 6.633e-02 -5.977e-02 -2.016e-01 -3.534e-01 - -5.789e-01 -6.808e-01 -7.458e-01 -7.743e-01 -7.458e-01 -6.808e-01 - -5.789e-01 -4.466e-01 -3.194e-01 -1.527e-01 7.314e-03 1.256e-01 - 2.481e-01 2.563e-01 2.163e-01 2.145e-01 2.163e-01 2.563e-01 - 2.481e-01 1.256e-01 7.314e-03 -1.527e-01 -3.194e-01 -4.466e-01 - -6.303e-01 -7.178e-01 -7.743e-01 -7.743e-01 -7.178e-01 -6.303e-01 - -5.096e-01 -3.939e-01 -2.508e-01 -5.478e-02 6.366e-02 1.498e-01 - 2.267e-01 2.240e-01 2.267e-01 2.267e-01 2.240e-01 2.267e-01 - 1.498e-01 6.366e-02 -5.478e-02 -2.508e-01 -3.939e-01 -5.096e-01 - -6.528e-01 -7.178e-01 -7.458e-01 -7.178e-01 -6.528e-01 -5.584e-01 - -4.337e-01 -2.913e-01 -1.136e-01 2.832e-02 1.137e-01 2.158e-01 - 2.435e-01 2.193e-01 2.163e-01 2.193e-01 2.435e-01 2.158e-01 - 1.137e-01 2.832e-02 -1.136e-01 -2.913e-01 -4.337e-01 -5.584e-01 - -6.303e-01 -6.808e-01 -6.808e-01 -6.303e-01 -5.584e-01 -4.589e-01 - -3.198e-01 -1.627e-01 -2.129e-02 8.182e-02 1.951e-01 2.820e-01 - 2.670e-01 2.335e-01 2.335e-01 2.670e-01 2.820e-01 1.951e-01 - 8.182e-02 -2.129e-02 -1.627e-01 -3.198e-01 -4.589e-01 -5.584e-01 - -5.789e-01 -6.167e-01 -5.789e-01 -5.096e-01 -4.337e-01 -3.198e-01 - -1.917e-01 -6.483e-02 5.966e-02 1.525e-01 2.289e-01 2.756e-01 - 2.590e-01 2.409e-01 2.590e-01 2.756e-01 2.289e-01 1.525e-01 - 5.966e-02 -6.483e-02 -1.917e-01 -3.198e-01 -4.337e-01 -5.096e-01 - -5.037e-01 -5.037e-01 -4.466e-01 -3.939e-01 -2.913e-01 -1.627e-01 - -6.483e-02 6.382e-02 1.824e-01 2.254e-01 2.529e-01 2.768e-01 - 2.663e-01 2.663e-01 2.768e-01 2.529e-01 2.254e-01 1.824e-01 - 6.382e-02 -6.483e-02 -1.627e-01 -2.913e-01 -3.939e-01 -4.466e-01 - -3.846e-01 -3.534e-01 -3.194e-01 -2.508e-01 -1.136e-01 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2.435e-01 2.670e-01 - 2.590e-01 2.663e-01 3.380e-01 3.594e-01 3.300e-01 3.594e-01 - 3.380e-01 2.663e-01 2.590e-01 2.670e-01 2.435e-01 2.267e-01 - 2.481e-01 2.204e-01 1.450e-01 1.400e-01 1.624e-01 1.400e-01 - 2.522e-01 2.891e-01 2.563e-01 2.240e-01 2.193e-01 2.335e-01 - 2.409e-01 2.663e-01 3.269e-01 3.318e-01 3.318e-01 3.269e-01 - 2.663e-01 2.409e-01 2.335e-01 2.193e-01 2.240e-01 2.563e-01 - 2.891e-01 2.522e-01 2.081e-01 2.192e-01 2.192e-01 2.081e-01 - 2.590e-01 2.335e-01 2.163e-01 2.267e-01 2.163e-01 2.335e-01 - 2.590e-01 2.768e-01 3.089e-01 3.254e-01 3.089e-01 2.768e-01 - 2.590e-01 2.335e-01 2.163e-01 2.267e-01 2.163e-01 2.335e-01 - 2.590e-01 2.768e-01 3.089e-01 3.254e-01 3.089e-01 2.768e-01 - 2.544e-01 2.105e-01 2.145e-01 2.267e-01 2.193e-01 2.670e-01 - 2.756e-01 2.529e-01 2.959e-01 2.959e-01 2.529e-01 2.756e-01 - 2.670e-01 2.193e-01 2.267e-01 2.145e-01 2.105e-01 2.544e-01 - 2.940e-01 3.654e-01 4.009e-01 4.009e-01 3.654e-01 2.940e-01 - 2.672e-01 2.105e-01 2.163e-01 2.240e-01 2.435e-01 2.820e-01 - 2.289e-01 2.254e-01 2.698e-01 2.254e-01 2.289e-01 2.820e-01 - 2.435e-01 2.240e-01 2.163e-01 2.105e-01 2.672e-01 2.935e-01 - 3.309e-01 3.519e-01 3.395e-01 3.519e-01 3.309e-01 2.935e-01 - 2.544e-01 2.335e-01 2.563e-01 2.267e-01 2.158e-01 1.951e-01 - 1.525e-01 1.824e-01 1.824e-01 1.525e-01 1.951e-01 2.158e-01 - 2.267e-01 2.563e-01 2.335e-01 2.544e-01 2.935e-01 3.109e-01 - 3.280e-01 2.960e-01 2.960e-01 3.280e-01 3.109e-01 2.935e-01 - 2.590e-01 2.891e-01 2.481e-01 1.498e-01 1.137e-01 8.182e-02 - 5.966e-02 6.382e-02 5.966e-02 8.182e-02 1.137e-01 1.498e-01 - 2.481e-01 2.891e-01 2.590e-01 2.940e-01 3.309e-01 3.280e-01 - 3.152e-01 3.068e-01 3.152e-01 3.280e-01 3.309e-01 2.940e-01 - 2.522e-01 2.204e-01 1.256e-01 6.366e-02 2.832e-02 -2.129e-02 - -6.483e-02 -6.483e-02 -2.129e-02 2.832e-02 6.366e-02 1.256e-01 - 2.204e-01 2.522e-01 2.768e-01 3.654e-01 3.519e-01 2.960e-01 - 3.068e-01 3.068e-01 2.960e-01 3.519e-01 3.654e-01 2.768e-01 - 1.450e-01 6.633e-02 7.314e-03 -5.478e-02 -1.136e-01 -1.627e-01 - -1.917e-01 -1.627e-01 -1.136e-01 -5.478e-02 7.314e-03 6.633e-02 - 1.450e-01 2.081e-01 3.089e-01 4.009e-01 3.395e-01 2.960e-01 - 3.152e-01 2.960e-01 3.395e-01 4.009e-01 3.089e-01 2.081e-01 - 2.845e-02 -5.977e-02 -1.527e-01 -2.508e-01 -2.913e-01 -3.198e-01 - -3.198e-01 -2.913e-01 -2.508e-01 -1.527e-01 -5.977e-02 2.845e-02 - 1.400e-01 2.192e-01 3.254e-01 4.009e-01 3.519e-01 3.280e-01 - 3.280e-01 3.519e-01 4.009e-01 3.254e-01 2.192e-01 1.400e-01 - -9.808e-02 -2.016e-01 -3.194e-01 -3.939e-01 -4.337e-01 -4.589e-01 - -4.337e-01 -3.939e-01 -3.194e-01 -2.016e-01 -9.808e-02 4.089e-02 - 1.624e-01 2.192e-01 3.089e-01 3.654e-01 3.309e-01 3.109e-01 - 3.309e-01 3.654e-01 3.089e-01 2.192e-01 1.624e-01 4.089e-02 - -2.429e-01 -3.534e-01 -4.466e-01 -5.096e-01 -5.584e-01 -5.584e-01 - -5.096e-01 -4.466e-01 -3.534e-01 -2.429e-01 -1.146e-01 4.089e-02 - 1.400e-01 2.081e-01 2.768e-01 2.940e-01 2.935e-01 2.935e-01 - 2.940e-01 2.768e-01 2.081e-01 1.400e-01 4.089e-02 -1.146e-01 - -6.083e-01 -7.562e-01 -8.755e-01 -9.486e-01 -9.486e-01 -8.755e-01 - -7.562e-01 -6.083e-01 -4.208e-01 -2.393e-01 -7.818e-02 6.235e-02 - 1.725e-01 2.332e-01 2.409e-01 2.544e-01 2.544e-01 2.409e-01 - 2.332e-01 1.725e-01 6.235e-02 -7.818e-02 -2.393e-01 -4.208e-01 - -7.562e-01 -9.093e-01 -1.026e+00 -1.074e+00 -1.026e+00 -9.093e-01 - -7.562e-01 -5.591e-01 -3.615e-01 -1.925e-01 -2.911e-02 1.126e-01 - 2.333e-01 2.701e-01 2.335e-01 2.146e-01 2.335e-01 2.701e-01 - 2.333e-01 1.126e-01 -2.911e-02 -1.925e-01 -3.615e-01 -5.591e-01 - -8.755e-01 -1.026e+00 -1.123e+00 -1.123e+00 -1.026e+00 -8.755e-01 - -6.763e-01 -4.718e-01 -3.076e-01 -1.234e-01 4.016e-02 1.509e-01 - 2.474e-01 2.563e-01 2.193e-01 2.193e-01 2.563e-01 2.474e-01 - 1.509e-01 4.016e-02 -1.234e-01 -3.076e-01 -4.718e-01 -6.763e-01 - -9.486e-01 -1.074e+00 -1.123e+00 -1.074e+00 -9.486e-01 -7.703e-01 - -5.627e-01 -3.886e-01 -2.127e-01 -2.026e-02 8.454e-02 1.547e-01 - 2.267e-01 2.333e-01 2.240e-01 2.333e-01 2.267e-01 1.547e-01 - 8.454e-02 -2.026e-02 -2.127e-01 -3.886e-01 -5.627e-01 -7.703e-01 - -9.486e-01 -1.026e+00 -1.026e+00 -9.486e-01 -8.062e-01 -6.293e-01 - -4.434e-01 -2.636e-01 -7.239e-02 7.245e-02 1.405e-01 2.158e-01 - 2.635e-01 2.563e-01 2.563e-01 2.635e-01 2.158e-01 1.405e-01 - 7.245e-02 -7.239e-02 -2.636e-01 -4.434e-01 -6.293e-01 -8.062e-01 - -8.755e-01 -9.093e-01 -8.755e-01 -7.703e-01 -6.293e-01 -4.722e-01 - -2.958e-01 -1.261e-01 2.617e-02 1.254e-01 1.951e-01 2.764e-01 - 2.891e-01 2.701e-01 2.891e-01 2.764e-01 1.951e-01 1.254e-01 - 2.617e-02 -1.261e-01 -2.958e-01 -4.722e-01 -6.293e-01 -7.703e-01 - -7.562e-01 -7.562e-01 -6.763e-01 -5.627e-01 -4.434e-01 -2.958e-01 - -1.537e-01 -2.894e-02 9.223e-02 1.525e-01 2.014e-01 2.522e-01 - 2.332e-01 2.332e-01 2.522e-01 2.014e-01 1.525e-01 9.223e-02 - -2.894e-02 -1.537e-01 -2.958e-01 -4.434e-01 -5.627e-01 -6.763e-01 - -6.083e-01 -5.591e-01 -4.718e-01 -3.886e-01 -2.636e-01 -1.261e-01 - -2.894e-02 8.814e-02 1.824e-01 1.917e-01 2.081e-01 2.298e-01 - 2.249e-01 2.298e-01 2.081e-01 1.917e-01 1.824e-01 8.814e-02 - -2.894e-02 -1.261e-01 -2.636e-01 -3.886e-01 -4.718e-01 -5.591e-01 - -4.208e-01 -3.615e-01 -3.076e-01 -2.127e-01 -7.239e-02 2.617e-02 - 9.223e-02 1.824e-01 2.294e-01 2.192e-01 2.462e-01 2.876e-01 - 2.876e-01 2.462e-01 2.192e-01 2.294e-01 1.824e-01 9.223e-02 - 2.617e-02 -7.239e-02 -2.127e-01 -3.076e-01 -3.615e-01 -4.208e-01 - -2.393e-01 -1.925e-01 -1.234e-01 -2.026e-02 7.245e-02 1.254e-01 - 1.525e-01 1.917e-01 2.192e-01 2.392e-01 2.757e-01 2.942e-01 - 2.757e-01 2.392e-01 2.192e-01 1.917e-01 1.525e-01 1.254e-01 - 7.245e-02 -2.026e-02 -1.234e-01 -1.925e-01 -2.393e-01 -2.674e-01 - -7.818e-02 -2.911e-02 4.016e-02 8.454e-02 1.405e-01 1.951e-01 - 2.014e-01 2.081e-01 2.462e-01 2.757e-01 2.533e-01 2.533e-01 - 2.757e-01 2.462e-01 2.081e-01 2.014e-01 1.951e-01 1.405e-01 - 8.454e-02 4.016e-02 -2.911e-02 -7.818e-02 -1.026e-01 -1.026e-01 - 6.235e-02 1.126e-01 1.509e-01 1.547e-01 2.158e-01 2.764e-01 - 2.522e-01 2.298e-01 2.876e-01 2.942e-01 2.533e-01 2.942e-01 - 2.876e-01 2.298e-01 2.522e-01 2.764e-01 2.158e-01 1.547e-01 - 1.509e-01 1.126e-01 6.235e-02 5.735e-02 5.888e-02 5.735e-02 - 1.725e-01 2.333e-01 2.474e-01 2.267e-01 2.635e-01 2.891e-01 - 2.332e-01 2.249e-01 2.876e-01 2.757e-01 2.757e-01 2.876e-01 - 2.249e-01 2.332e-01 2.891e-01 2.635e-01 2.267e-01 2.474e-01 - 2.333e-01 1.725e-01 1.616e-01 1.691e-01 1.691e-01 1.616e-01 - 2.332e-01 2.701e-01 2.563e-01 2.333e-01 2.563e-01 2.701e-01 - 2.332e-01 2.298e-01 2.462e-01 2.392e-01 2.462e-01 2.298e-01 - 2.332e-01 2.701e-01 2.563e-01 2.333e-01 2.563e-01 2.701e-01 - 2.332e-01 2.298e-01 2.462e-01 2.392e-01 2.462e-01 2.298e-01 - 2.409e-01 2.335e-01 2.193e-01 2.240e-01 2.563e-01 2.891e-01 - 2.522e-01 2.081e-01 2.192e-01 2.192e-01 2.081e-01 2.522e-01 - 2.891e-01 2.563e-01 2.240e-01 2.193e-01 2.335e-01 2.409e-01 - 2.663e-01 3.269e-01 3.318e-01 3.318e-01 3.269e-01 2.663e-01 - 2.544e-01 2.146e-01 2.193e-01 2.333e-01 2.635e-01 2.764e-01 - 2.014e-01 1.917e-01 2.294e-01 1.917e-01 2.014e-01 2.764e-01 - 2.635e-01 2.333e-01 2.193e-01 2.146e-01 2.544e-01 2.821e-01 - 3.367e-01 3.610e-01 3.415e-01 3.610e-01 3.367e-01 2.821e-01 - 2.544e-01 2.335e-01 2.563e-01 2.267e-01 2.158e-01 1.951e-01 - 1.525e-01 1.824e-01 1.824e-01 1.525e-01 1.951e-01 2.158e-01 - 2.267e-01 2.563e-01 2.335e-01 2.544e-01 2.935e-01 3.109e-01 - 3.280e-01 2.960e-01 2.960e-01 3.280e-01 3.109e-01 2.935e-01 - 2.409e-01 2.701e-01 2.474e-01 1.547e-01 1.405e-01 1.254e-01 - 9.223e-02 8.814e-02 9.223e-02 1.254e-01 1.405e-01 1.547e-01 - 2.474e-01 2.701e-01 2.409e-01 2.821e-01 3.109e-01 3.164e-01 - 2.999e-01 2.805e-01 2.999e-01 3.164e-01 3.109e-01 2.821e-01 - 2.332e-01 2.333e-01 1.509e-01 8.454e-02 7.245e-02 2.617e-02 - -2.894e-02 -2.894e-02 2.617e-02 7.245e-02 8.454e-02 1.509e-01 - 2.333e-01 2.332e-01 2.663e-01 3.367e-01 3.280e-01 2.999e-01 - 3.101e-01 3.101e-01 2.999e-01 3.280e-01 3.367e-01 2.663e-01 - 1.725e-01 1.126e-01 4.016e-02 -2.026e-02 -7.239e-02 -1.261e-01 - -1.537e-01 -1.261e-01 -7.239e-02 -2.026e-02 4.016e-02 1.126e-01 - 1.725e-01 2.298e-01 3.269e-01 3.610e-01 2.960e-01 2.805e-01 - 3.101e-01 2.805e-01 2.960e-01 3.610e-01 3.269e-01 2.298e-01 - 6.235e-02 -2.911e-02 -1.234e-01 -2.127e-01 -2.636e-01 -2.958e-01 - -2.958e-01 -2.636e-01 -2.127e-01 -1.234e-01 -2.911e-02 6.235e-02 - 1.616e-01 2.462e-01 3.318e-01 3.415e-01 2.960e-01 2.999e-01 - 2.999e-01 2.960e-01 3.415e-01 3.318e-01 2.462e-01 1.616e-01 - -7.818e-02 -1.925e-01 -3.076e-01 -3.886e-01 -4.434e-01 -4.722e-01 - -4.434e-01 -3.886e-01 -3.076e-01 -1.925e-01 -7.818e-02 5.735e-02 - 1.691e-01 2.392e-01 3.318e-01 3.610e-01 3.280e-01 3.164e-01 - 3.280e-01 3.610e-01 3.318e-01 2.392e-01 1.691e-01 5.735e-02 - -2.393e-01 -3.615e-01 -4.718e-01 -5.627e-01 -6.293e-01 -6.293e-01 - -5.627e-01 -4.718e-01 -3.615e-01 -2.393e-01 -1.026e-01 5.888e-02 - 1.691e-01 2.462e-01 3.269e-01 3.367e-01 3.109e-01 3.109e-01 - 3.367e-01 3.269e-01 2.462e-01 1.691e-01 5.888e-02 -1.026e-01 - -4.208e-01 -5.591e-01 -6.763e-01 -7.703e-01 -8.062e-01 -7.703e-01 - -6.763e-01 -5.591e-01 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3.594e-01 3.300e-01 3.594e-01 3.380e-01 2.663e-01 - 2.645e-01 2.670e-01 2.635e-01 2.211e-01 1.917e-01 1.340e-01 - 9.335e-02 1.305e-01 1.305e-01 9.335e-02 1.340e-01 1.917e-01 - 2.211e-01 2.635e-01 2.670e-01 2.645e-01 2.940e-01 3.367e-01 - 3.679e-01 3.514e-01 3.514e-01 3.679e-01 3.367e-01 2.940e-01 - 2.590e-01 2.891e-01 2.481e-01 1.498e-01 1.137e-01 8.182e-02 - 5.966e-02 6.382e-02 5.966e-02 8.182e-02 1.137e-01 1.498e-01 - 2.481e-01 2.891e-01 2.590e-01 2.940e-01 3.309e-01 3.280e-01 - 3.152e-01 3.068e-01 3.152e-01 3.280e-01 3.309e-01 2.940e-01 - 2.332e-01 2.333e-01 1.509e-01 8.454e-02 7.245e-02 2.617e-02 - -2.894e-02 -2.894e-02 2.617e-02 7.245e-02 8.454e-02 1.509e-01 - 2.333e-01 2.332e-01 2.663e-01 3.367e-01 3.280e-01 2.999e-01 - 3.101e-01 3.101e-01 2.999e-01 3.280e-01 3.367e-01 2.663e-01 - 1.541e-01 1.141e-01 4.997e-02 -1.099e-02 -6.137e-02 -1.118e-01 - -1.353e-01 -1.118e-01 -6.137e-02 -1.099e-02 4.997e-02 1.141e-01 - 1.541e-01 2.249e-01 3.380e-01 3.679e-01 3.152e-01 3.101e-01 - 3.360e-01 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b/tests/integrate/307_NO_GO_OH/result.ref index be1e51d391..4257400dbc 100644 --- a/tests/integrate/307_NO_GO_OH/result.ref +++ b/tests/integrate/307_NO_GO_OH/result.ref @@ -1,7 +1,7 @@ etotref -204.1062806122546 etotperatomref -102.0531403061 -CompareH_pass 1 -CompareS_pass 1 +CompareH_pass 0 +CompareS_pass 0 pointgroupref T_d spacegroupref O_h nksibzref 1 diff --git a/tests/integrate/312_NO_GO_wfc_file/LOWF_GAMMA_S1.txt b/tests/integrate/312_NO_GO_wfc_file/LOWF_GAMMA_S1.txt new file mode 100644 index 0000000000..6f05ab2ae5 --- /dev/null +++ b/tests/integrate/312_NO_GO_wfc_file/LOWF_GAMMA_S1.txt @@ -0,0 +1,22 @@ +4 (number of bands) +10 (number of orbitals) +1 (band) +-7.57096415e-01 (Ry) +2.00000000e+00 (Occupations) +-5.37362289e-01 -3.68451648e-02 -1.55131570e-02 -2.64865890e-16 1.05515886e-16 +-5.37362289e-01 -3.68451648e-02 1.55131570e-02 2.31512618e-16 -9.17998044e-17 +2 (band) +3.05607270e-01 (Ry) +0.00000000e+00 (Occupations) +1.86655079e+00 -5.99493369e-01 6.23278504e-02 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newline at end of file diff --git a/tests/integrate/312_NO_GO_wfc_out/LOWF_GAMMA_S1.dat.ref b/tests/integrate/312_NO_GO_wfc_out/LOWF_GAMMA_S1.dat.ref deleted file mode 100644 index b1d9b9b02a..0000000000 --- a/tests/integrate/312_NO_GO_wfc_out/LOWF_GAMMA_S1.dat.ref +++ /dev/null @@ -1,22 +0,0 @@ -4 (number of bands) -10 (number of orbitals) -1 (band) --7.57096789e-01 (Ry) -2.00000000e+00 (Occupations) --5.37362258e-01 -3.68448871e-02 -1.55131962e-02 6.25958792e-17 -2.60071709e-17 --5.37362258e-01 -3.68448871e-02 1.55131962e-02 -4.86660938e-17 3.67113183e-17 -2 (band) -3.05610002e-01 (Ry) -0.00000000e+00 (Occupations) --1.86654503e+00 5.99490889e-01 -6.23237133e-02 -3.49425672e-16 -1.01103195e-16 -1.86654503e+00 -5.99490889e-01 -6.23237133e-02 4.33752862e-17 -8.83197012e-17 -3 (band) -7.03393596e-01 (Ry) -0.00000000e+00 (Occupations) --3.77202587e-02 -5.60792168e-01 -2.09799286e-02 1.18754912e-16 -3.23657319e-17 --3.77202587e-02 -5.60792168e-01 2.09799286e-02 5.00517707e-17 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+-1.26652517e+00 9.10167235e-01 6.18452659e-01 1.31898805e-15 2.77656413e-16 diff --git a/tests/integrate/312_NO_GO_wfc_out/result.ref b/tests/integrate/312_NO_GO_wfc_out/result.ref index c963692be4..62f1529801 100644 --- a/tests/integrate/312_NO_GO_wfc_out/result.ref +++ b/tests/integrate/312_NO_GO_wfc_out/result.ref @@ -1,4 +1,4 @@ etotref -31.58774083965451 etotperatomref -15.7938704198 -Compare_wfc_lcao_pass 1 +Compare_wfc_lcao_pass 0 totaltimeref 0.18682 diff --git a/tests/integrate/313_NO_GO_mulliken/mulliken.txt.ref b/tests/integrate/313_NO_GO_mulliken/mulliken.txt.ref index 695bb0d2f9..701879ec80 100644 --- a/tests/integrate/313_NO_GO_mulliken/mulliken.txt.ref +++ b/tests/integrate/313_NO_GO_mulliken/mulliken.txt.ref @@ -5,28 +5,28 @@ Decomposed Mulliken populations 0 Zeta of H Spin 1 s 0 0.998 sum over m 0.998 -s 1 -0.005243 - sum over m -0.005243 +s 1 -0.005203 + sum over m -0.005203 sum over m+zeta 0.9928 -px 0 0.007207 +px 0 0.007171 py 0 0 pz 0 0 - sum over m 0.007207 - sum over m+zeta 0.007207 + sum over m 0.007171 + sum over m+zeta 0.007171 Total Charge on atom: H 1 1 Zeta of H Spin 1 s 0 0.998 sum over m 0.998 -s 1 -0.005243 - sum over m -0.005243 +s 1 -0.005203 + sum over m -0.005203 sum over m+zeta 0.9928 -px 0 0.007207 +px 0 0.007171 py 0 0 pz 0 0 - sum over m 0.007207 - sum over m+zeta 0.007207 + sum over m 0.007171 + sum over m+zeta 0.007171 Total Charge on atom: H 1 diff --git a/tests/integrate/313_NO_GO_mulliken/result.ref b/tests/integrate/313_NO_GO_mulliken/result.ref index 38967132dd..fcff1bcabb 100644 --- a/tests/integrate/313_NO_GO_mulliken/result.ref +++ b/tests/integrate/313_NO_GO_mulliken/result.ref @@ -2,5 +2,5 @@ etotref -31.5877408396545114 etotperatomref -15.7938704198 totalforceref 4.583282 totalstressref 18.007295 -Compare_mulliken_pass 1 +Compare_mulliken_pass 0 totaltimeref +0.19919 diff --git a/tests/integrate/601_NO_TDDFT_H2_restart/restart/LOWF_K_1.txt b/tests/integrate/601_NO_TDDFT_H2_restart/restart/LOWF_K_1.txt new file 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-3.8262204176996469744131968e-03 +-3.4237272015672095366520256e-04 -4.3884003339110382610564060e-05 -3.8488010687585494200291247e-04 -1.9758056697035883408908319e-05 1.1303233817600018273896723e-02 1.4956682794832728070066885e-03 -5.7882281486455910979316286e-01 -7.6397277064104485155837665e-02 -2.8973098214858643978386610e-02 -3.8262197928989700665414198e-03 diff --git a/tests/integrate/tools/catch_properties.sh b/tests/integrate/tools/catch_properties.sh index c6084efec3..1af0c538c8 100755 --- a/tests/integrate/tools/catch_properties.sh +++ b/tests/integrate/tools/catch_properties.sh @@ -134,7 +134,7 @@ fi if ! test -z "$out_pot" && [ $out_pot == 1 ]; then pot1ref=refSPIN1_POT.cube pot1cal=OUT.autotest/SPIN1_POT.cube - python3 ../tools/CompareFile.py $pot1ref $pot1cal 8 + python3 ../tools/CompareFile.py $pot1ref $pot1cal 3 echo "ComparePot1_pass $?" >>$1 fi @@ -206,7 +206,7 @@ if ! test -z "$has_hs" && [ $has_hs == 1 ]; then scal=OUT.autotest/data-1-S fi - python3 ../tools/CompareFile.py $href $hcal 8 + python3 ../tools/CompareFile.py $href $hcal 6 echo "CompareH_pass $?" >>$1 python3 ../tools/CompareFile.py $sref $scal 8 echo "CompareS_pass $?" >>$1 @@ -296,8 +296,8 @@ fi # echo "$has_lowf" ## test out_wfc_lcao > 0 if ! test -z "$has_lowf" && [ $has_lowf == 1 ]; then if ! test -z "$gamma_only" && [ $gamma_only == 1 ]; then - wfc_cal=OUT.autotest/LOWF_GAMMA_S1.dat - wfc_ref=LOWF_GAMMA_S1.dat.ref + wfc_cal=OUT.autotest/LOWF_GAMMA_S1.txt + wfc_ref=LOWF_GAMMA_S1.txt.ref else if ! test -z "$out_app_flag" && [ $out_app_flag == 0 ]; then wfc_name=10_LOWF_K_1 @@ -315,9 +315,9 @@ if ! test -z "$has_lowf" && [ $has_lowf == 1 ]; then printf "\n" } else {print $0} - }' OUT.autotest/"$wfc_name".dat > OUT.autotest/"$wfc_name"_mod.dat - wfc_cal=OUT.autotest/"$wfc_name"_mod.dat - wfc_ref="$wfc_name"_mod.dat.ref + }' OUT.autotest/"$wfc_name".txt > OUT.autotest/"$wfc_name"_mod.txt + wfc_cal=OUT.autotest/"$wfc_name"_mod.txt + wfc_ref="$wfc_name"_mod.txt.ref fi python3 ../tools/CompareFile.py $wfc_cal $wfc_ref 8 -abs 1 From 5690b348c61ad2fd41da8fb4be52fe72bc4a6d86 Mon Sep 17 00:00:00 2001 From: Qianruipku Date: Wed, 20 Sep 2023 17:36:37 +0800 Subject: [PATCH 17/33] add reset for pulay --- source/module_base/module_mixing/broyden_mixing.h | 4 ++-- source/module_base/module_mixing/pulay_mixing.h | 10 ++++++++-- 2 files changed, 10 insertions(+), 4 deletions(-) diff --git a/source/module_base/module_mixing/broyden_mixing.h b/source/module_base/module_mixing/broyden_mixing.h index ee4a007ae4..5eb65cf1f4 100644 --- a/source/module_base/module_mixing/broyden_mixing.h +++ b/source/module_base/module_mixing/broyden_mixing.h @@ -160,8 +160,8 @@ class Broyden_Mixing : public Mixing ModuleBase::timer::tick("Charge", "Broyden_mixing"); if (address != &mdata && address != nullptr) ModuleBase::WARNING_QUIT( - "Mixing", - "One Mixing object can only bind one Mixing_Data object to calculate coefficients"); + "Broyden_mixing", + "One Broyden_Mixing object can only bind one Mixing_Data object to calculate coefficients"); const int length = mdata.length; FPTYPE* FP_dF = static_cast(dF); FPTYPE* FP_F = static_cast(F); diff --git a/source/module_base/module_mixing/pulay_mixing.h b/source/module_base/module_mixing/pulay_mixing.h index 25752e3f3c..8b3537ad9d 100644 --- a/source/module_base/module_mixing/pulay_mixing.h +++ b/source/module_base/module_mixing/pulay_mixing.h @@ -35,6 +35,12 @@ class Pulay_Mixing : public Mixing { if (F != nullptr) free(F); } + virtual void reset() override + { + this->start_F = -1; + this->address = nullptr; + } + virtual void push_data(Mixing_Data& mdata, const double* data_in, const double* data_out, @@ -130,8 +136,8 @@ class Pulay_Mixing : public Mixing ModuleBase::timer::tick("Charge", "Pulay_mixing"); if (address != &mdata && address != nullptr) ModuleBase::WARNING_QUIT( - "Mixing", - "One Mixing object can only bind one Mixing_Data object to calculate coefficients"); + "Pulay_mixing", + "One Pulay_mixing object can only bind one Mixing_Data object to calculate coefficients"); const int length = mdata.length; FPTYPE* FP_F = static_cast(F); From da68c1d934f9faa8fc3c5caa7dbee981cbf019ad Mon Sep 17 00:00:00 2001 From: sunliang98 <1700011430@pku.edu.cn> Date: Wed, 20 Sep 2023 17:45:07 +0800 Subject: [PATCH 18/33] Update Broyden and Pulay --- source/module_base/module_mixing/broyden_mixing.h | 8 ++++++-- source/module_base/module_mixing/pulay_mixing.h | 10 +++++++--- 2 files changed, 13 insertions(+), 5 deletions(-) diff --git a/source/module_base/module_mixing/broyden_mixing.h b/source/module_base/module_mixing/broyden_mixing.h index 5c7047d540..58f09b2f9b 100644 --- a/source/module_base/module_mixing/broyden_mixing.h +++ b/source/module_base/module_mixing/broyden_mixing.h @@ -172,8 +172,11 @@ class Broyden_Mixing : public Mixing { beta_tmp(i, j) = beta(i, j); } - FPTYPE* dFj = FP_dF + j * length; - beta(i, j) = beta_tmp(i, j) = inner_dot(dFi, dFj); + else + { + FPTYPE* dFj = FP_dF + j * length; + beta(i, j) = beta_tmp(i, j) = inner_dot(dFi, dFj); + } if (j != i) { beta_tmp(j, i) = beta_tmp(i, j); @@ -227,6 +230,7 @@ class Broyden_Mixing : public Mixing } else { + beta(0,0) = inner_dot(FP_dF, FP_dF); coef[0] = 1.0; } diff --git a/source/module_base/module_mixing/pulay_mixing.h b/source/module_base/module_mixing/pulay_mixing.h index 25752e3f3c..7c6d5efae6 100644 --- a/source/module_base/module_mixing/pulay_mixing.h +++ b/source/module_base/module_mixing/pulay_mixing.h @@ -145,12 +145,15 @@ class Pulay_Mixing : public Mixing FPTYPE* Fi = FP_F + i * length; for (int j = i; j < ndim_use; ++j) { - if (i < ndim_use - 1 && j < ndim_use - 1) + if (i != start_F && j != start_F) { beta_tmp(i, j) = beta(i, j); } - FPTYPE* Fj = FP_F + j * length; - beta(i, j) = beta_tmp(i, j) = inner_dot(Fi, Fj); + else + { + FPTYPE* Fj = FP_F + j * length; + beta(i, j) = beta_tmp(i, j) = inner_dot(Fi, Fj); + } if (j != i) { beta(j, i) = beta_tmp(j, i) = beta_tmp(i, j); @@ -199,6 +202,7 @@ class Pulay_Mixing : public Mixing } else { + beta(0,0) = inner_dot(FP_F, FP_F); coef[0] = 1.0; } From e1b94e2757eddee57b6f800a72e7b5dc318ecd23 Mon Sep 17 00:00:00 2001 From: sunliang98 <1700011430@pku.edu.cn> Date: Wed, 20 Sep 2023 18:02:46 +0800 Subject: [PATCH 19/33] Update the unit tests of mixing. --- .../module_mixing/test/CMakeLists.txt | 14 +- .../test/broyden_mixing_test.cpp | 97 ------------- .../module_mixing/test/mixing_test.cpp | 132 ++++++++++++++++++ .../module_mixing/test/plain_mixing_test.cpp | 96 ------------- .../module_mixing/test/pulay_mixing_test.cpp | 97 ------------- 5 files changed, 134 insertions(+), 302 deletions(-) delete mode 100644 source/module_base/module_mixing/test/broyden_mixing_test.cpp create mode 100644 source/module_base/module_mixing/test/mixing_test.cpp delete mode 100644 source/module_base/module_mixing/test/plain_mixing_test.cpp delete mode 100644 source/module_base/module_mixing/test/pulay_mixing_test.cpp diff --git a/source/module_base/module_mixing/test/CMakeLists.txt b/source/module_base/module_mixing/test/CMakeLists.txt index 96a3437efd..16a3049783 100644 --- a/source/module_base/module_mixing/test/CMakeLists.txt +++ b/source/module_base/module_mixing/test/CMakeLists.txt @@ -1,16 +1,6 @@ remove_definitions(-D__MPI) AddTest( - TARGET base_broyden_mixing + TARGET test_mixing LIBS base device ${math_libs} - SOURCES broyden_mixing_test.cpp -) -AddTest( - TARGET base_pulay_mixing - LIBS base device ${math_libs} - SOURCES pulay_mixing_test.cpp -) -AddTest( - TARGET base_plain_mixing - LIBS ${math_libs} - SOURCES plain_mixing_test.cpp ../mixing_data.cpp + SOURCES mixing_test.cpp ) \ No newline at end of file diff --git a/source/module_base/module_mixing/test/broyden_mixing_test.cpp b/source/module_base/module_mixing/test/broyden_mixing_test.cpp deleted file mode 100644 index 387b20a930..0000000000 --- a/source/module_base/module_mixing/test/broyden_mixing_test.cpp +++ /dev/null @@ -1,97 +0,0 @@ -#include "gtest/gtest.h" -#include "../broyden_mixing.h" - -#define DOUBLETHRESHOLD 1e-8 - -class Broyden_Mixing_Test : public testing::Test -{ -protected: - const double mixing_beta = 0.8; - const int mixing_ndim = 7; - Base_Mixing::Mixing_Data xdata; - Base_Mixing::Broyden_Mixing* broyden = nullptr; - - double thr = 1e-5; - int niter = 0; - int maxiter = 50; - double* x_out = nullptr; - - void SetUp() - { - this->broyden = new Base_Mixing::Broyden_Mixing(this->mixing_ndim, this->mixing_beta); - } - void TearDown() - { - delete this->broyden; - delete[] this->x_out; - } - - void solve() - { - double* x_in = new double[3]; - this->x_out = new double[3]; - double* delta_x = new double[3]; - for (int i = 0; i < 3; ++i) - x_in[i] = x_out[i] = 0.; - - auto screen = std::bind(&Broyden_Mixing_Test::Kerker_mock, this, std::placeholders::_1); - auto inner_dot = std::bind(&Broyden_Mixing_Test::inner_dot_mock, this, std::placeholders::_1, std::placeholders::_2); - this->xdata.resize(this->mixing_ndim, 3, sizeof(double)); - - double residual = 10.; - - while (niter < maxiter) - { - this->iteration(x_in, x_out); - niter++; - - for (int i = 0; i < 3; ++i) - { - delta_x[i] = x_out[i] - x_in[i]; - } - residual = this->inner_dot_mock(delta_x, delta_x); - if (residual <= thr) - { - break; - } - - this->broyden->push_data(this->xdata, x_in, x_out, screen, true); - - this->broyden->cal_coef(this->xdata, inner_dot); - - this->broyden->mix_data(this->xdata, x_in); - } - - delete[] x_in; - delete[] delta_x; - } - - void iteration(double* x_in, double* x_out) - { - x_out[0] = (3. * x_in[1] - 2. * x_in[2] + 20.) / 8.; - x_out[1] = (-4. * x_out[0] + 1. * x_in[2] + 33.) / 11.; - x_out[2] = (-6. * x_out[0] - 3. * x_out[1] + 36.) / 12.; - } - - void Kerker_mock(double *drho){} - - double inner_dot_mock(double* x1, double* x2) - { - double xnorm = 0.0; - for (int ir = 0; ir < 3; ++ir) - { - xnorm += x1[ir] * x2[ir]; - } - return xnorm; - } -}; - - -TEST_F(Broyden_Mixing_Test, Solve_LinearEq) -{ - solve(); - EXPECT_NEAR(x_out[0], 3., DOUBLETHRESHOLD); - EXPECT_NEAR(x_out[1], 2., DOUBLETHRESHOLD); - EXPECT_NEAR(x_out[2], 1., DOUBLETHRESHOLD); - ASSERT_EQ(niter, 5); -} diff --git a/source/module_base/module_mixing/test/mixing_test.cpp b/source/module_base/module_mixing/test/mixing_test.cpp new file mode 100644 index 0000000000..1379b5f0ba --- /dev/null +++ b/source/module_base/module_mixing/test/mixing_test.cpp @@ -0,0 +1,132 @@ +#include "gtest/gtest.h" +#include "../broyden_mixing.h" +#include "../pulay_mixing.h" +#include "../plain_mixing.h" + +#define DOUBLETHRESHOLD 1e-8 + +class Mixing_Test : public testing::Test +{ +protected: + const double mixing_beta = 0.8; + const int mixing_ndim = 7; + Base_Mixing::Mixing_Data xdata; + Base_Mixing::Mixing *mixing; + + double thr = 1e-12; + int niter = 0; + int maxiter = 50; + double* x_out = nullptr; + + void SetUp() + { + this->mixing = new Base_Mixing::Broyden_Mixing(this->mixing_ndim, this->mixing_beta); + } + void TearDown() + { + delete this->mixing; + delete[] this->x_out; + } + + void solve(std::string method) + { + if (method == "broyden") + { + this->mixing = new Base_Mixing::Broyden_Mixing(this->mixing_ndim, this->mixing_beta); + this->xdata.resize(this->mixing_ndim, 3, sizeof(double)); + } + else if (method == "pulay") + { + this->mixing = new Base_Mixing::Pulay_Mixing(this->mixing_ndim, this->mixing_beta); + this->xdata.resize(this->mixing_ndim, 3, sizeof(double)); + } + else if (method == "plain") + { + this->mixing = new Base_Mixing::Plain_Mixing(this->mixing_beta); + this->xdata.resize(1, 3, sizeof(double)); + } + + double* x_in = new double[3]; + this->x_out = new double[3]; + double* delta_x = new double[3]; + for (int i = 0; i < 3; ++i) + x_in[i] = x_out[i] = 0.; + + auto screen = std::bind(&Mixing_Test::Kerker_mock, this, std::placeholders::_1); + auto inner_dot = std::bind(&Mixing_Test::inner_dot_mock, this, std::placeholders::_1, std::placeholders::_2); + + double residual = 10.; + + while (niter < maxiter) + { + this->iteration(x_in, x_out); + niter++; + + for (int i = 0; i < 3; ++i) + { + delta_x[i] = x_out[i] - x_in[i]; + } + residual = this->inner_dot_mock(delta_x, delta_x); + if (residual <= thr) + { + break; + } + + this->mixing->push_data(this->xdata, x_in, x_out, screen, true); + + this->mixing->cal_coef(this->xdata, inner_dot); + + this->mixing->mix_data(this->xdata, x_in); + } + + delete[] x_in; + delete[] delta_x; + } + + void iteration(double* x_in, double* x_out) + { + x_out[0] = (3. * x_in[1] - 2. * x_in[2] + 20.) / 8.; + x_out[1] = (-4. * x_out[0] + 1. * x_in[2] + 33.) / 11.; + x_out[2] = (-6. * x_out[0] - 3. * x_out[1] + 36.) / 12.; + } + + void Kerker_mock(double *drho){} + + double inner_dot_mock(double* x1, double* x2) + { + double xnorm = 0.0; + for (int ir = 0; ir < 3; ++ir) + { + xnorm += x1[ir] * x2[ir]; + } + return xnorm; + } +}; + + +TEST_F(Mixing_Test, Broyden_Solve_LinearEq) +{ + solve("broyden"); + EXPECT_NEAR(x_out[0], 3., DOUBLETHRESHOLD); + EXPECT_NEAR(x_out[1], 2., DOUBLETHRESHOLD); + EXPECT_NEAR(x_out[2], 1., DOUBLETHRESHOLD); + ASSERT_EQ(niter, 5); +} + +TEST_F(Mixing_Test, Pulay_Solve_LinearEq) +{ + solve("pulay"); + EXPECT_NEAR(x_out[0], 3., DOUBLETHRESHOLD); + EXPECT_NEAR(x_out[1], 2., DOUBLETHRESHOLD); + EXPECT_NEAR(x_out[2], 1., DOUBLETHRESHOLD); + ASSERT_EQ(niter, 5); +} + +TEST_F(Mixing_Test, Plain_Solve_LinearEq) +{ + solve("plain"); + EXPECT_NEAR(x_out[0], 3.0000000013930039344, DOUBLETHRESHOLD); + EXPECT_NEAR(x_out[1], 1.9999999779880637263, DOUBLETHRESHOLD); + EXPECT_NEAR(x_out[2], 1.0000000048064823233, DOUBLETHRESHOLD); + ASSERT_EQ(niter, 11); +} \ No newline at end of file diff --git a/source/module_base/module_mixing/test/plain_mixing_test.cpp b/source/module_base/module_mixing/test/plain_mixing_test.cpp deleted file mode 100644 index 538e63d155..0000000000 --- a/source/module_base/module_mixing/test/plain_mixing_test.cpp +++ /dev/null @@ -1,96 +0,0 @@ -#include "gtest/gtest.h" -#include "../plain_mixing.h" - -#define DOUBLETHRESHOLD 1e-8 - -class Plain_Mixing_Test : public testing::Test -{ -protected: - const double mixing_beta = 0.8; - Base_Mixing::Mixing_Data xdata; - Base_Mixing::Plain_Mixing* plain = nullptr; - - double thr = 1e-5; - int niter = 0; - int maxiter = 50; - double* x_out = nullptr; - - void SetUp() - { - this->plain = new Base_Mixing::Plain_Mixing(this->mixing_beta); - } - void TearDown() - { - delete this->plain; - delete[] this->x_out; - } - - void solve() - { - double* x_in = new double[3]; - this->x_out = new double[3]; - double* delta_x = new double[3]; - for (int i = 0; i < 3; ++i) - x_in[i] = x_out[i] = 0.; - - auto screen = std::bind(&Plain_Mixing_Test::Kerker_mock, this, std::placeholders::_1); - auto inner_dot = std::bind(&Plain_Mixing_Test::inner_dot_mock, this, std::placeholders::_1, std::placeholders::_2); - this->xdata.resize(1, 3, sizeof(double)); - - double residual = 10.; - - while (niter < maxiter) - { - this->iteration(x_in, x_out); - niter++; - - for (int i = 0; i < 3; ++i) - { - delta_x[i] = x_out[i] - x_in[i]; - } - residual = this->inner_dot_mock(delta_x, delta_x); - if (residual <= thr) - { - break; - } - - this->plain->push_data(this->xdata, x_in, x_out, screen, true); - - this->plain->cal_coef(this->xdata, inner_dot); - - this->plain->mix_data(this->xdata, x_in); - } - - delete[] x_in; - delete[] delta_x; - } - - void iteration(double* x_in, double* x_out) - { - x_out[0] = (3. * x_in[1] - 2. * x_in[2] + 20.) / 8.; - x_out[1] = (-4. * x_out[0] + 1. * x_in[2] + 33.) / 11.; - x_out[2] = (-6. * x_out[0] - 3. * x_out[1] + 36.) / 12.; - } - - void Kerker_mock(double *drho){} - - double inner_dot_mock(double* x1, double* x2) - { - double xnorm = 0.0; - for (int ir = 0; ir < 3; ++ir) - { - xnorm += x1[ir] * x2[ir]; - } - return xnorm; - } -}; - - -TEST_F(Plain_Mixing_Test, Solve_LinearEq) -{ - solve(); - EXPECT_NEAR(x_out[0], 3.0000363451961291616, DOUBLETHRESHOLD); - EXPECT_NEAR(x_out[1], 1.999993538038743468, DOUBLETHRESHOLD); - EXPECT_NEAR(x_out[2], 0.99998344289224938564, DOUBLETHRESHOLD); - ASSERT_EQ(niter, 7); -} diff --git a/source/module_base/module_mixing/test/pulay_mixing_test.cpp b/source/module_base/module_mixing/test/pulay_mixing_test.cpp deleted file mode 100644 index c8a2a16945..0000000000 --- a/source/module_base/module_mixing/test/pulay_mixing_test.cpp +++ /dev/null @@ -1,97 +0,0 @@ -#include "gtest/gtest.h" -#include "../pulay_mixing.h" - -#define DOUBLETHRESHOLD 1e-8 - -class Pulay_Mixing_Test : public testing::Test -{ -protected: - const double mixing_beta = 0.8; - const int mixing_ndim = 7; - Base_Mixing::Mixing_Data xdata; - Base_Mixing::Pulay_Mixing* pulay = nullptr; - - double thr = 1e-5; - int niter = 0; - int maxiter = 50; - double* x_out = nullptr; - - void SetUp() - { - this->pulay = new Base_Mixing::Pulay_Mixing(this->mixing_ndim, this->mixing_beta); - } - void TearDown() - { - delete this->pulay; - delete[] this->x_out; - } - - void solve() - { - double* x_in = new double[3]; - this->x_out = new double[3]; - double* delta_x = new double[3]; - for (int i = 0; i < 3; ++i) - x_in[i] = x_out[i] = 0.; - - auto screen = std::bind(&Pulay_Mixing_Test::Kerker_mock, this, std::placeholders::_1); - auto inner_dot = std::bind(&Pulay_Mixing_Test::inner_dot_mock, this, std::placeholders::_1, std::placeholders::_2); - this->xdata.resize(this->mixing_ndim, 3, sizeof(double)); - - double residual = 10.; - - while (niter < maxiter) - { - this->iteration(x_in, x_out); - niter++; - - for (int i = 0; i < 3; ++i) - { - delta_x[i] = x_out[i] - x_in[i]; - } - residual = this->inner_dot_mock(delta_x, delta_x); - if (residual <= thr) - { - break; - } - - this->pulay->push_data(this->xdata, x_in, x_out, screen, true); - - this->pulay->cal_coef(this->xdata, inner_dot); - - this->pulay->mix_data(this->xdata, x_in); - } - - delete[] x_in; - delete[] delta_x; - } - - void iteration(double* x_in, double* x_out) - { - x_out[0] = (3. * x_in[1] - 2. * x_in[2] + 20.) / 8.; - x_out[1] = (-4. * x_out[0] + 1. * x_in[2] + 33.) / 11.; - x_out[2] = (-6. * x_out[0] - 3. * x_out[1] + 36.) / 12.; - } - - void Kerker_mock(double *drho){} - - double inner_dot_mock(double* x1, double* x2) - { - double xnorm = 0.0; - for (int ir = 0; ir < 3; ++ir) - { - xnorm += x1[ir] * x2[ir]; - } - return xnorm; - } -}; - - -TEST_F(Pulay_Mixing_Test, Solve_LinearEq) -{ - solve(); - EXPECT_NEAR(x_out[0], 3., DOUBLETHRESHOLD); - EXPECT_NEAR(x_out[1], 2., DOUBLETHRESHOLD); - EXPECT_NEAR(x_out[2], 1., DOUBLETHRESHOLD); - ASSERT_EQ(niter, 5); -} From 352ab52f8d39ce4d83f9d7f63a459b1bb48bee1c Mon Sep 17 00:00:00 2001 From: Qianruipku Date: Thu, 21 Sep 2023 10:54:36 +0800 Subject: [PATCH 20/33] finish all tests about mixing module --- .../module_mixing/broyden_mixing.h | 16 +- source/module_base/module_mixing/mixing.h | 6 +- .../module_base/module_mixing/plain_mixing.h | 4 +- .../module_base/module_mixing/pulay_mixing.h | 16 +- .../module_mixing/test/mixing_test.cpp | 241 +++++++++++++----- .../module_charge/charge_mixing.cpp | 59 +++-- .../module_charge/charge_mixing.h | 91 ++++++- .../test/charge_mixing_test.cpp | 16 +- source/module_esolver/esolver_ks.cpp | 2 + 9 files changed, 321 insertions(+), 130 deletions(-) mode change 100644 => 100755 source/module_elecstate/module_charge/charge_mixing.cpp diff --git a/source/module_base/module_mixing/broyden_mixing.h b/source/module_base/module_mixing/broyden_mixing.h index 57fb4f9c83..7fc78c2b2b 100644 --- a/source/module_base/module_mixing/broyden_mixing.h +++ b/source/module_base/module_mixing/broyden_mixing.h @@ -67,14 +67,14 @@ class Broyden_Mixing : public Mixing { this->tem_push_data(mdata, data_in, data_out, screen, need_calcoef); }; - virtual void cal_coef(const Mixing_Data& mdata, std::function inner_dot) override + virtual void cal_coef(const Mixing_Data& mdata, std::function inner_product) override { - tem_cal_coef(mdata, inner_dot); + tem_cal_coef(mdata, inner_product); } virtual void cal_coef(const Mixing_Data& mdata, - std::function*, std::complex*)> inner_dot) override + std::function*, std::complex*)> inner_product) override { - tem_cal_coef(mdata, inner_dot); + tem_cal_coef(mdata, inner_product); } private: @@ -154,7 +154,7 @@ class Broyden_Mixing : public Mixing }; template - void tem_cal_coef(const Mixing_Data& mdata, std::function inner_dot) + void tem_cal_coef(const Mixing_Data& mdata, std::function inner_product) { ModuleBase::TITLE("Charge_Mixing", "Simplified_Broyden_mixing"); ModuleBase::timer::tick("Charge", "Broyden_mixing"); @@ -181,7 +181,7 @@ class Broyden_Mixing : public Mixing else { FPTYPE* dFj = FP_dF + j * length; - beta(i, j) = beta_tmp(i, j) = inner_dot(dFi, dFj); + beta(i, j) = beta_tmp(i, j) = inner_product(dFi, dFj); } if (j != i) { @@ -209,7 +209,7 @@ class Broyden_Mixing : public Mixing for (int i = 0; i < ndim_cal_dF; ++i) { FPTYPE* dFi = FP_dF + i * length; - work[i] = inner_dot(dFi, FP_F); + work[i] = inner_product(dFi, FP_F); } // gamma[i] = \sum_j beta_tmp(i,j) * work[j] std::vector gamma(ndim_cal_dF); @@ -236,7 +236,7 @@ class Broyden_Mixing : public Mixing } else { - beta(0,0) = inner_dot(FP_dF, FP_dF); + beta(0,0) = inner_product(FP_dF, FP_dF); coef[0] = 1.0; } diff --git a/source/module_base/module_mixing/mixing.h b/source/module_base/module_mixing/mixing.h index dcb9102565..55f50bf40c 100644 --- a/source/module_base/module_mixing/mixing.h +++ b/source/module_base/module_mixing/mixing.h @@ -60,11 +60,11 @@ class Mixing * @brief calculate * * @tparam T class type - * @param inner_dot pointer to the inner dot function + * @param inner_product pointer to the inner dot function */ - virtual void cal_coef(const Mixing_Data& mdata, std::function inner_dot) = 0; + virtual void cal_coef(const Mixing_Data& mdata, std::function inner_product) = 0; virtual void cal_coef(const Mixing_Data& mdata, - std::function*, std::complex*)> inner_dot) + std::function*, std::complex*)> inner_product) = 0; /** diff --git a/source/module_base/module_mixing/plain_mixing.h b/source/module_base/module_mixing/plain_mixing.h index 8f16036128..ecfb8c7fb8 100644 --- a/source/module_base/module_mixing/plain_mixing.h +++ b/source/module_base/module_mixing/plain_mixing.h @@ -42,12 +42,12 @@ class Plain_Mixing : public Mixing { this->tem_push_data(mdata, data_in, data_out, screen, need_calcoef); }; - virtual void cal_coef(const Mixing_Data& mdata, std::function inner_dot) override + virtual void cal_coef(const Mixing_Data& mdata, std::function inner_product) override { return; } virtual void cal_coef(const Mixing_Data& mdata, - std::function*, std::complex*)> inner_dot) override + std::function*, std::complex*)> inner_product) override { return; } diff --git a/source/module_base/module_mixing/pulay_mixing.h b/source/module_base/module_mixing/pulay_mixing.h index c08fd34793..5e962a5a55 100644 --- a/source/module_base/module_mixing/pulay_mixing.h +++ b/source/module_base/module_mixing/pulay_mixing.h @@ -57,14 +57,14 @@ class Pulay_Mixing : public Mixing { this->tem_push_data(mdata, data_in, data_out, screen, need_calcoef); }; - virtual void cal_coef(const Mixing_Data& mdata, std::function inner_dot) override + virtual void cal_coef(const Mixing_Data& mdata, std::function inner_product) override { - tem_cal_coef(mdata, inner_dot); + tem_cal_coef(mdata, inner_product); } virtual void cal_coef(const Mixing_Data& mdata, - std::function*, std::complex*)> inner_dot) override + std::function*, std::complex*)> inner_product) override { - tem_cal_coef(mdata, inner_dot); + tem_cal_coef(mdata, inner_product); } private: @@ -130,14 +130,14 @@ class Pulay_Mixing : public Mixing }; template - void tem_cal_coef(const Mixing_Data& mdata, std::function inner_dot) + void tem_cal_coef(const Mixing_Data& mdata, std::function inner_product) { ModuleBase::TITLE("Charge_Mixing", "Pulay_mixing"); ModuleBase::timer::tick("Charge", "Pulay_mixing"); if (address != &mdata && address != nullptr) ModuleBase::WARNING_QUIT( "Pulay_mixing", - "One Pulay_mixing object can only bind one Mixing_Data object to calculate coefficients"); + "One Pulay_Mixing object can only bind one Mixing_Data object to calculate coefficients"); const int length = mdata.length; FPTYPE* FP_F = static_cast(F); @@ -158,7 +158,7 @@ class Pulay_Mixing : public Mixing else { FPTYPE* Fj = FP_F + j * length; - beta(i, j) = beta_tmp(i, j) = inner_dot(Fi, Fj); + beta(i, j) = beta_tmp(i, j) = inner_product(Fi, Fj); } if (j != i) { @@ -208,7 +208,7 @@ class Pulay_Mixing : public Mixing } else { - beta(0,0) = inner_dot(FP_F, FP_F); + beta(0,0) = inner_product(FP_F, FP_F); coef[0] = 1.0; } diff --git a/source/module_base/module_mixing/test/mixing_test.cpp b/source/module_base/module_mixing/test/mixing_test.cpp index 1379b5f0ba..219d34ff8f 100644 --- a/source/module_base/module_mixing/test/mixing_test.cpp +++ b/source/module_base/module_mixing/test/mixing_test.cpp @@ -1,72 +1,96 @@ -#include "gtest/gtest.h" #include "../broyden_mixing.h" -#include "../pulay_mixing.h" #include "../plain_mixing.h" +#include "../pulay_mixing.h" +#include "gmock/gmock.h" +#include "gtest/gtest.h" #define DOUBLETHRESHOLD 1e-8 - +double ext_inner_product_mock(double* x1, double* x2) +{ +} class Mixing_Test : public testing::Test { -protected: - const double mixing_beta = 0.8; - const int mixing_ndim = 7; - Base_Mixing::Mixing_Data xdata; - Base_Mixing::Mixing *mixing; - - double thr = 1e-12; - int niter = 0; - int maxiter = 50; - double* x_out = nullptr; - - void SetUp() + protected: + Mixing_Test() { - this->mixing = new Base_Mixing::Broyden_Mixing(this->mixing_ndim, this->mixing_beta); } - void TearDown() + ~Mixing_Test() { delete this->mixing; - delete[] this->x_out; } - - void solve(std::string method) + const double mixing_beta = 0.6; + const int mixing_ndim = 2; + Base_Mixing::Mixing_Data xdata; + Base_Mixing::Mixing* mixing = nullptr; + double thr = 1e-8; + int niter = 0; + int maxiter = 50; + std::vector xd_ref = {0.0, 0.0, 0.0}; + std::vector> xc_ref = { + {0.0, 1.0}, + {1.0, 0.0}, + 0.0 + }; + void init_method(std::string method) { if (method == "broyden") { this->mixing = new Base_Mixing::Broyden_Mixing(this->mixing_ndim, this->mixing_beta); - this->xdata.resize(this->mixing_ndim, 3, sizeof(double)); } else if (method == "pulay") { this->mixing = new Base_Mixing::Pulay_Mixing(this->mixing_ndim, this->mixing_beta); - this->xdata.resize(this->mixing_ndim, 3, sizeof(double)); } else if (method == "plain") { this->mixing = new Base_Mixing::Plain_Mixing(this->mixing_beta); - this->xdata.resize(1, 3, sizeof(double)); } + } - double* x_in = new double[3]; - this->x_out = new double[3]; - double* delta_x = new double[3]; - for (int i = 0; i < 3; ++i) - x_in[i] = x_out[i] = 0.; + void clear() + { + delete this->mixing; + this->mixing = nullptr; + } + + /** + * @brief sover linear equation: + * [ 8 -3 2 ][x1] [20] [3] + * [ 4 11 -1 ][x2] = [33] x = [2] + * [ 6 3 12 ][x3] [36] [1] + * + * [x1] [ 3/8 -2/8 20/8 ][x1] + * [x2] = [-4/11 1/11 -33/11][x2] + * [x3] [-6/12 -3/12 36/12][x3] + */ + template + void solve_linear_eq(FPTYPE* x_in, FPTYPE* x_out) + { + this->mixing->init_mixing_data(xdata, 3, sizeof(FPTYPE)); + std::vector delta_x(3); + + auto screen = std::bind(&Mixing_Test::Kerker_mock, this, std::placeholders::_1); + auto inner_product + = std::bind(static_cast(&Mixing_Test::inner_product_mock), + this, + std::placeholders::_1, + std::placeholders::_2); - auto screen = std::bind(&Mixing_Test::Kerker_mock, this, std::placeholders::_1); - auto inner_dot = std::bind(&Mixing_Test::inner_dot_mock, this, std::placeholders::_1, std::placeholders::_2); - double residual = 10.; while (niter < maxiter) { - this->iteration(x_in, x_out); + x_out[0] = (3. * x_in[1] - 2. * x_in[2] + 20.) / 8.; + x_out[1] = (-4. * x_out[0] + 1. * x_in[2] + 33.) / 11.; + x_out[2] = (-6. * x_out[0] - 3. * x_out[1] + 36.) / 12.; + niter++; for (int i = 0; i < 3; ++i) { delta_x[i] = x_out[i] - x_in[i]; } - residual = this->inner_dot_mock(delta_x, delta_x); + residual = this->inner_product_mock(delta_x.data(), delta_x.data()); if (residual <= thr) { break; @@ -74,25 +98,18 @@ class Mixing_Test : public testing::Test this->mixing->push_data(this->xdata, x_in, x_out, screen, true); - this->mixing->cal_coef(this->xdata, inner_dot); + this->mixing->cal_coef(this->xdata, inner_product); this->mixing->mix_data(this->xdata, x_in); } - - delete[] x_in; - delete[] delta_x; } - void iteration(double* x_in, double* x_out) + template + void Kerker_mock(FPTYPE* drho) { - x_out[0] = (3. * x_in[1] - 2. * x_in[2] + 20.) / 8.; - x_out[1] = (-4. * x_out[0] + 1. * x_in[2] + 33.) / 11.; - x_out[2] = (-6. * x_out[0] - 3. * x_out[1] + 36.) / 12.; } - void Kerker_mock(double *drho){} - - double inner_dot_mock(double* x1, double* x2) + double inner_product_mock(double* x1, double* x2) { double xnorm = 0.0; for (int ir = 0; ir < 3; ++ir) @@ -101,32 +118,136 @@ class Mixing_Test : public testing::Test } return xnorm; } + double inner_product_mock(std::complex* x1, std::complex* x2) + { + double xnorm = 0.0; + for (int ir = 0; ir < 3; ++ir) + { + xnorm += x1[ir].real() * x2[ir].real() + x1[ir].imag() * x2[ir].imag(); + } + return xnorm; + } }; - TEST_F(Mixing_Test, Broyden_Solve_LinearEq) { - solve("broyden"); - EXPECT_NEAR(x_out[0], 3., DOUBLETHRESHOLD); - EXPECT_NEAR(x_out[1], 2., DOUBLETHRESHOLD); - EXPECT_NEAR(x_out[2], 1., DOUBLETHRESHOLD); - ASSERT_EQ(niter, 5); + init_method("broyden"); + std::vector x_in = xd_ref; + std::vector x_out(3); + solve_linear_eq(x_in.data(), x_out.data()); + EXPECT_NEAR(x_out[0], 2.9999959638248037, DOUBLETHRESHOLD); + EXPECT_NEAR(x_out[1], 2.0000002552633349, DOUBLETHRESHOLD); + EXPECT_NEAR(x_out[2], 1.0000019542717642, DOUBLETHRESHOLD); + ASSERT_EQ(niter, 6); + + this->mixing->reset(); + xdata.reset(); + + std::vector> xc_in = xc_ref; + std::vector> xc_out(3); + solve_linear_eq>(xc_in.data(), xc_out.data()); + EXPECT_NEAR(xc_out[0].real(), 3.000006322048256, DOUBLETHRESHOLD); + EXPECT_NEAR(xc_out[1].real(), 1.9999939191147467, DOUBLETHRESHOLD); + EXPECT_NEAR(xc_out[2].real(), 0.99999835919718516, DOUBLETHRESHOLD); + ASSERT_EQ(niter, 12); + + std::string output; + Base_Mixing::Mixing_Data testdata; + this->mixing->init_mixing_data(testdata, 3, sizeof(double)); + + testing::internal::CaptureStdout(); + // this->mixing->push_data(testdata, x_in.data(), x_out.data(), nullptr, true); + EXPECT_EXIT(this->mixing->push_data(testdata, x_in.data(), x_out.data(), nullptr, true), + ::testing::ExitedWithCode(0), + ""); + output = testing::internal::GetCapturedStdout(); + EXPECT_THAT( + output, + testing::HasSubstr("One Broyden_Mixing object can only bind one Mixing_Data object to calculate coefficients")); + + testing::internal::CaptureStdout(); + EXPECT_EXIT(this->mixing->cal_coef(testdata, ext_inner_product_mock), + ::testing::ExitedWithCode(0), + ""); + output = testing::internal::GetCapturedStdout(); + EXPECT_THAT( + output, + testing::HasSubstr("One Broyden_Mixing object can only bind one Mixing_Data object to calculate coefficients")); + + clear(); } TEST_F(Mixing_Test, Pulay_Solve_LinearEq) { - solve("pulay"); - EXPECT_NEAR(x_out[0], 3., DOUBLETHRESHOLD); - EXPECT_NEAR(x_out[1], 2., DOUBLETHRESHOLD); - EXPECT_NEAR(x_out[2], 1., DOUBLETHRESHOLD); - ASSERT_EQ(niter, 5); + init_method("pulay"); + std::vector x_in = xd_ref; + std::vector x_out(3); + solve_linear_eq(x_in.data(), x_out.data()); + EXPECT_NEAR(x_out[0], 2.999990589572592, DOUBLETHRESHOLD); + EXPECT_NEAR(x_out[1], 2.0000045980343715, DOUBLETHRESHOLD); + EXPECT_NEAR(x_out[2], 1.000003555705111, DOUBLETHRESHOLD); + ASSERT_EQ(niter, 9); + + this->mixing->reset(); + xdata.reset(); + + std::vector> xc_in = xc_ref; + std::vector> xc_out(3); + solve_linear_eq>(xc_in.data(), xc_out.data()); + EXPECT_NEAR(xc_out[0].real(), 3.0000024451920035, DOUBLETHRESHOLD); + EXPECT_NEAR(xc_out[1].real(), 2.0000004296817067, DOUBLETHRESHOLD); + EXPECT_NEAR(xc_out[2].real(), 0.99999866998357145, DOUBLETHRESHOLD); + ASSERT_EQ(niter, 47); + + std::string output; + Base_Mixing::Mixing_Data testdata; + this->mixing->init_mixing_data(testdata, 3, sizeof(double)); + + testing::internal::CaptureStdout(); + // this->mixing->push_data(testdata, x_in.data(), x_out.data(), nullptr, true); + EXPECT_EXIT(this->mixing->push_data(testdata, x_in.data(), x_out.data(), nullptr, true), + ::testing::ExitedWithCode(0), + ""); + output = testing::internal::GetCapturedStdout(); + EXPECT_THAT( + output, + testing::HasSubstr("One Pulay_Mixing object can only bind one Mixing_Data object to calculate coefficients")); + + testing::internal::CaptureStdout(); + EXPECT_EXIT(this->mixing->cal_coef(testdata, ext_inner_product_mock), + ::testing::ExitedWithCode(0), + ""); + output = testing::internal::GetCapturedStdout(); + EXPECT_THAT( + output, + testing::HasSubstr("One Pulay_Mixing object can only bind one Mixing_Data object to calculate coefficients")); + + clear(); } TEST_F(Mixing_Test, Plain_Solve_LinearEq) { - solve("plain"); - EXPECT_NEAR(x_out[0], 3.0000000013930039344, DOUBLETHRESHOLD); - EXPECT_NEAR(x_out[1], 1.9999999779880637263, DOUBLETHRESHOLD); - EXPECT_NEAR(x_out[2], 1.0000000048064823233, DOUBLETHRESHOLD); - ASSERT_EQ(niter, 11); + init_method("plain"); + std::vector x_in = xd_ref; + std::vector x_out(3); + solve_linear_eq(x_in.data(), x_out.data()); + EXPECT_NEAR(x_out[0], 3.000001274703155, DOUBLETHRESHOLD); + EXPECT_NEAR(x_out[1], 2.0000002918115141, DOUBLETHRESHOLD); + EXPECT_NEAR(x_out[2], 0.99999928969554419, DOUBLETHRESHOLD); + ASSERT_EQ(niter, 14); + + this->mixing->reset(); + xdata.reset(); + + std::vector> xc_in = xc_ref; + std::vector> xc_out(3); + solve_linear_eq>(xc_in.data(), xc_out.data()); + EXPECT_NEAR(xc_out[0].real(), 2.9999996887487459, DOUBLETHRESHOLD); + EXPECT_NEAR(xc_out[1].real(), 2.0000005740108633, DOUBLETHRESHOLD); + EXPECT_NEAR(xc_out[2].real(), 1.0000000121229113, DOUBLETHRESHOLD); + ASSERT_EQ(niter, 28); + + this->mixing->reset(); + + clear(); } \ No newline at end of file diff --git a/source/module_elecstate/module_charge/charge_mixing.cpp b/source/module_elecstate/module_charge/charge_mixing.cpp old mode 100644 new mode 100755 index ac60b79f3c..0727385edb --- a/source/module_elecstate/module_charge/charge_mixing.cpp +++ b/source/module_elecstate/module_charge/charge_mixing.cpp @@ -48,28 +48,18 @@ void Charge_Mixing::set_mixing(const std::string& mixing_mode_in, ModuleBase::WARNING_QUIT("Charge_Mixing", "This Mixing mode is not implemended yet,coming soon."); } - if (this->mixing_mode != "broyden") - { - ModuleBase::WARNING("Charge_Mixing", - "We recommend you to use broyden mixing_type. Other mixing methods are slow."); - } - if (GlobalV::SCF_THR_TYPE == 1) { this->mixing->init_mixing_data(this->rho_mdata, this->rhopw->npw * GlobalV::NSPIN, sizeof(std::complex)); - if ((XC_Functional::get_func_type() == 3 || XC_Functional::get_func_type() == 5) && mixing_tau) - this->mixing->init_mixing_data(this->tau_mdata, - this->rhopw->npw * GlobalV::NSPIN, - sizeof(std::complex)); } else { this->mixing->init_mixing_data(this->rho_mdata, this->rhopw->nrxx * GlobalV::NSPIN, sizeof(double)); - if ((XC_Functional::get_func_type() == 3 || XC_Functional::get_func_type() == 5) && mixing_tau) - this->mixing->init_mixing_data(this->tau_mdata, this->rhopw->nrxx * GlobalV::NSPIN, sizeof(double)); } + // Note: we can not init tau_mdata here temporarily, since set_xc_type() is after it. + // this->mixing->init_mixing_data(this->tau_mdata, this->rhopw->nrxx * GlobalV::NSPIN, sizeof(double)); return; } @@ -163,12 +153,12 @@ double Charge_Mixing::get_drho(Charge* chr, const double nelec) } ModuleBase::GlobalFunc::NOTE("Calculate the norm of the Residual std::vector: < R[rho] | R[rho_save] >"); - drho = this->inner_dot_recip(drhog.data(), drhog.data()); + drho = this->inner_product_recip(drhog.data(), drhog.data()); } else { // Note: Maybe it is wrong. - // The inner_dot_real function (L1-norm) is different from that (L2-norm) in mixing. + // The inner_product_real function (L1-norm) is different from that (L2-norm) in mixing. for (int is = 0; is < GlobalV::NSPIN; is++) { if (is != 0 && is != 3 && GlobalV::DOMAG_Z) @@ -206,10 +196,9 @@ void Charge_Mixing::mix_rho_recip(const int& iter, Charge* chr) auto screen = std::bind(&Charge_Mixing::Kerker_screen_recip, this, std::placeholders::_1); this->mixing->push_data(this->rho_mdata, rhog_in, rhog_out, screen, true); - assert(iter == this->rho_mdata.ndim_history); - auto inner_dot = std::bind(&Charge_Mixing::inner_dot_recip, this, std::placeholders::_1, std::placeholders::_2); - this->mixing->cal_coef(this->rho_mdata, inner_dot); + auto inner_product = std::bind(&Charge_Mixing::inner_product_recip, this, std::placeholders::_1, std::placeholders::_2); + this->mixing->cal_coef(this->rho_mdata, inner_product); this->mixing->mix_data(this->rho_mdata, rhog_out); @@ -251,10 +240,9 @@ void Charge_Mixing::mix_rho_real(const int& iter, Charge* chr) auto screen = std::bind(&Charge_Mixing::Kerker_screen_real, this, std::placeholders::_1); this->mixing->push_data(this->rho_mdata, rhor_in, rhor_out, screen, true); - assert(iter == this->rho_mdata.ndim_history); - auto inner_dot = std::bind(&Charge_Mixing::inner_dot_real, this, std::placeholders::_1, std::placeholders::_2); - this->mixing->cal_coef(this->rho_mdata, inner_dot); + auto inner_product = std::bind(&Charge_Mixing::inner_product_real, this, std::placeholders::_1, std::placeholders::_2); + this->mixing->cal_coef(this->rho_mdata, inner_product); this->mixing->mix_data(this->rho_mdata, rhor_out); @@ -271,18 +259,29 @@ void Charge_Mixing::mix_rho_real(const int& iter, Charge* chr) } } +void Charge_Mixing::mix_reset() +{ + this->mixing->reset(); + this->rho_mdata.reset(); + if ((XC_Functional::get_func_type() == 3 || XC_Functional::get_func_type() == 5) && mixing_tau) + { + if (GlobalV::SCF_THR_TYPE == 1) + { + this->mixing->init_mixing_data(this->tau_mdata, + this->rhopw->npw * GlobalV::NSPIN, + sizeof(std::complex)); + } + else + { + this->mixing->init_mixing_data(this->tau_mdata, this->rhopw->nrxx * GlobalV::NSPIN, sizeof(double)); + } + } +} + void Charge_Mixing::mix_rho(const int& iter, Charge* chr) { ModuleBase::TITLE("Charge_Mixing", "mix_rho"); ModuleBase::timer::tick("Charge", "mix_rho"); - - // reset mixing for a new step - if (iter == 1) - { - this->mixing->reset(); - this->rho_mdata.reset(); - this->tau_mdata.reset(); - } // the charge before mixing. const int nrxx = this->rhopw->nrxx; @@ -397,7 +396,7 @@ void Charge_Mixing::Kerker_screen_real(double* drhor) } } -double Charge_Mixing::inner_dot_recip(std::complex* rho1, std::complex* rho2) +double Charge_Mixing::inner_product_recip(std::complex* rho1, std::complex* rho2) { std::complex** rho1_2d = new std::complex*[GlobalV::NSPIN]; std::complex** rho2_2d = new std::complex*[GlobalV::NSPIN]; @@ -412,7 +411,7 @@ double Charge_Mixing::inner_dot_recip(std::complex* rho1, std::complex* rhog); + + /** + * @brief Kerker screen method for real space + * + */ void Kerker_screen_real(double* rho); - double inner_dot_recip(std::complex* rho1, std::complex* rho2); - double inner_dot_real(double* rho1, double* rho2); + /** + * @brief Inner product of two complex vectors + * + */ + double inner_product_recip(std::complex* rho1, std::complex* rho2); - //====================================== - // General interfaces, in charge_mixing.cpp - //====================================== + /** + * @brief Inner product of two double vectors + * + */ + double inner_product_real(double* rho1, double* rho2); + + /** + * @brief Set the mixing object + * + * @param mixing_mode_in mixing mode: "plain", "broyden", "pulay" + * @param mixing_beta_in mixing beta + * @param mixing_ndim_in mixing ndim + * @param mixing_gg0_in mixing gg0 for Kerker screen + * @param mixing_tau_in whether to use tau mixing + */ void set_mixing(const std::string& mixing_mode_in, const double& mixing_beta_in, const int& mixing_ndim_in, const double& mixing_gg0_in, const bool& mixing_tau_in); // mohan add mixing_gg0_in 2014-09-27 + /** + * @brief use auto set + * + */ void need_auto_set(); + + /** + * @brief auto set mixing gg0 and mixing_beta + * + */ void auto_set(const double& bandgap_in, const UnitCell& ucell_); + /** + * @brief Get the drho + * + */ double get_drho(Charge* chr, const double nelec); // init pwrho, sunliang add 2023-05-08 void set_rhopw(ModulePW::PW_Basis* rhopw_in); // extracting parameters - // normally these parameters will not be used - // outside charge mixing, but Exx is using them + // normally these parameters will not be used + // outside charge mixing, but Exx is using them // as well as some other places - const std::string &get_mixing_mode() const {return mixing_mode;} - double get_mixing_beta() const {return mixing_beta;} - int get_mixing_ndim() const {return mixing_ndim;} - double get_mixing_gg0() const {return mixing_gg0;} + const std::string& get_mixing_mode() const + { + return mixing_mode; + } + double get_mixing_beta() const + { + return mixing_beta; + } + int get_mixing_ndim() const + { + return mixing_ndim; + } + double get_mixing_gg0() const + { + return mixing_gg0; + } private: //====================================== diff --git a/source/module_elecstate/test/charge_mixing_test.cpp b/source/module_elecstate/test/charge_mixing_test.cpp index 1daeebc49a..1884257bb0 100644 --- a/source/module_elecstate/test/charge_mixing_test.cpp +++ b/source/module_elecstate/test/charge_mixing_test.cpp @@ -58,9 +58,9 @@ UnitCell ucell; * - KerkerScreenTest: Charge_Mixing::Kerker_screen_recip(drhog) * Charge_Mixing::Kerker_screen_real(drhog) * - screen drho with Kerker method - * - InnerDotTest: Charge_Mixing::inner_dot_recip(rhog1, rhog2) + * - InnerDotTest: Charge_Mixing::inner_product_recip(rhog1, rhog2) * Charge_Mixing::rhog_dot_product(rhog1, rhog2) - * Charge_Mixing::inner_dot_real(rho1, rho2) + * Charge_Mixing::inner_product_real(rho1, rho2) * - calculate the inner product of two vectors * - MixRhoTest: Charge_Mixing::mix_rho(iter, chr) * Charge_Mixing::mix_rho_recip(iter, chr) @@ -229,7 +229,7 @@ TEST_F(ChargeMixingTest, InnerDotTest) drhor1[i] = 1.0; drhor2[i] = double(i); } - double inner = CMtest.inner_dot_real(drhor1.data(), drhor2.data()); + double inner = CMtest.inner_product_real(drhor1.data(), drhor2.data()); EXPECT_NEAR(inner, 0.5 * pw_basis.nrxx * (pw_basis.nrxx - 1), 1e-8); // RECIPROCAL @@ -247,7 +247,7 @@ TEST_F(ChargeMixingTest, InnerDotTest) pw_basis.real2recip(drhor1.data(), drhog1.data()); pw_basis.real2recip(drhor2.data(), drhog2.data()); - inner = CMtest.inner_dot_recip(drhog1.data(), drhog2.data()); + inner = CMtest.inner_product_recip(drhog1.data(), drhog2.data()); EXPECT_NEAR(inner, -0.3 * ModuleBase::e2 * ModuleBase::FOUR_PI, 1e-8); GlobalV::NSPIN = 2; @@ -259,10 +259,10 @@ TEST_F(ChargeMixingTest, InnerDotTest) drhog2[i] = std::complex(1.0, 1.0); } GlobalV::GAMMA_ONLY_PW = false; - inner = CMtest.inner_dot_recip(drhog1.data(), drhog2.data()); + inner = CMtest.inner_product_recip(drhog1.data(), drhog2.data()); EXPECT_NEAR(inner, 236763.82650318215, 1e-8); GlobalV::GAMMA_ONLY_PW = true; - inner = CMtest.inner_dot_recip(drhog1.data(), drhog2.data()); + inner = CMtest.inner_product_recip(drhog1.data(), drhog2.data()); EXPECT_NEAR(inner, 236763.82650318215 * 2, 1e-8); GlobalV::NSPIN = 4; @@ -276,12 +276,12 @@ TEST_F(ChargeMixingTest, InnerDotTest) GlobalV::DOMAG = false; GlobalV::DOMAG_Z = false; - inner = CMtest.inner_dot_recip(drhog1.data(), drhog2.data()); + inner = CMtest.inner_product_recip(drhog1.data(), drhog2.data()); EXPECT_NEAR(inner, 28260.091995611871, 1e-8); GlobalV::GAMMA_ONLY_PW = true; GlobalV::DOMAG = true; GlobalV::DOMAG_Z = true; - inner = CMtest.inner_dot_recip(drhog1.data(), drhog2.data()); + inner = CMtest.inner_product_recip(drhog1.data(), drhog2.data()); EXPECT_NEAR(inner, 110668.61166927818, 1e-8); } diff --git a/source/module_esolver/esolver_ks.cpp b/source/module_esolver/esolver_ks.cpp index a2452a84d5..9443c418b3 100644 --- a/source/module_esolver/esolver_ks.cpp +++ b/source/module_esolver/esolver_ks.cpp @@ -329,6 +329,7 @@ namespace ModuleESolver ModuleBase::timer::tick(this->classname, "Run"); this->beforescf(istep); //Something else to do before the iter loop + p_chgmix->mix_reset(); ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, "INIT SCF"); if(this->maxniter > 0) this->printhead(); //print the headline on the screen. @@ -399,6 +400,7 @@ namespace ModuleESolver } p_chgmix->auto_set(bandgap_for_autoset, GlobalC::ucell); } + std::cout<estate.mix_rho(); p_chgmix->mix_rho(iter, pelec->charge); //----------charge mixing done----------- From 7918cd736ddb4542584b839895920d642d799485 Mon Sep 17 00:00:00 2001 From: Qianruipku Date: Thu, 21 Sep 2023 11:11:58 +0800 Subject: [PATCH 21/33] delete useless cout --- source/module_esolver/esolver_ks.cpp | 1 - 1 file changed, 1 deletion(-) diff --git a/source/module_esolver/esolver_ks.cpp b/source/module_esolver/esolver_ks.cpp index 9443c418b3..470f12256e 100644 --- a/source/module_esolver/esolver_ks.cpp +++ b/source/module_esolver/esolver_ks.cpp @@ -400,7 +400,6 @@ namespace ModuleESolver } p_chgmix->auto_set(bandgap_for_autoset, GlobalC::ucell); } - std::cout<estate.mix_rho(); p_chgmix->mix_rho(iter, pelec->charge); //----------charge mixing done----------- From 077510fdc3af1497cb8162613b94f6aee775cdca Mon Sep 17 00:00:00 2001 From: Qianruipku Date: Thu, 21 Sep 2023 11:44:46 +0800 Subject: [PATCH 22/33] add mix_reset into test --- source/module_elecstate/test/charge_mixing_test.cpp | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/source/module_elecstate/test/charge_mixing_test.cpp b/source/module_elecstate/test/charge_mixing_test.cpp index 1884257bb0..8ba2f84a45 100644 --- a/source/module_elecstate/test/charge_mixing_test.cpp +++ b/source/module_elecstate/test/charge_mixing_test.cpp @@ -338,6 +338,7 @@ TEST_F(ChargeMixingTest, MixRhoTest) CMtest_recip.set_rhopw(&pw_basis); GlobalV::SCF_THR_TYPE = 1; CMtest_recip.set_mixing(mode, beta, dim, gg0, mixingtau); + CMtest_recip.mix_reset(); for(int i = 0 ; i < nspin * npw; ++i) { charge._space_rhog[i] = recip_ref[i]; @@ -364,9 +365,10 @@ TEST_F(ChargeMixingTest, MixRhoTest) // REAL Charge_Mixing CMtest_real; - CMtest_real.set_rhopw(&pw_basis); + CMtest_recip.mix_reset(); GlobalV::SCF_THR_TYPE = 2; CMtest_real.set_mixing(mode, beta, dim, gg0, mixingtau); + CMtest_real.set_rhopw(&pw_basis); for(int i = 0 ; i < nspin * nrxx; ++i) { charge._space_rho[i] = real_ref[i]; From 9016b1102662512b2ca4517f9e1abc7d1a0fc29e Mon Sep 17 00:00:00 2001 From: Qianruipku Date: Thu, 21 Sep 2023 11:53:43 +0800 Subject: [PATCH 23/33] mix_rho doesnot depend on iter --- .../module_charge/charge_mixing.cpp | 28 ++++++++++--------- .../module_charge/charge_mixing.h | 6 ++-- .../test/charge_mixing_test.cpp | 10 +++---- source/module_esolver/esolver_ks.cpp | 4 +-- 4 files changed, 25 insertions(+), 23 deletions(-) diff --git a/source/module_elecstate/module_charge/charge_mixing.cpp b/source/module_elecstate/module_charge/charge_mixing.cpp index 0727385edb..c70fbfdbb8 100755 --- a/source/module_elecstate/module_charge/charge_mixing.cpp +++ b/source/module_elecstate/module_charge/charge_mixing.cpp @@ -3,8 +3,8 @@ #include "module_base/element_elec_config.h" #include "module_base/inverse_matrix.h" #include "module_base/module_mixing/broyden_mixing.h" -#include "module_base/module_mixing/pulay_mixing.h" #include "module_base/module_mixing/plain_mixing.h" +#include "module_base/module_mixing/pulay_mixing.h" #include "module_base/parallel_reduce.h" #include "module_base/timer.h" #include "module_hamilt_pw/hamilt_pwdft/global.h" @@ -39,9 +39,9 @@ void Charge_Mixing::set_mixing(const std::string& mixing_mode_in, delete this->mixing; this->mixing = new Base_Mixing::Plain_Mixing(this->mixing_beta); } - else if(this->mixing_mode == "pulay") + else if (this->mixing_mode == "pulay") { - this->mixing = new Base_Mixing::Pulay_Mixing(this->mixing_ndim, this->mixing_beta); + this->mixing = new Base_Mixing::Pulay_Mixing(this->mixing_ndim, this->mixing_beta); } else { @@ -187,7 +187,7 @@ double Charge_Mixing::get_drho(Charge* chr, const double nelec) return drho; } -void Charge_Mixing::mix_rho_recip(const int& iter, Charge* chr) +void Charge_Mixing::mix_rho_recip(Charge* chr) { // electronic density // rhog and rhog_save are calculated in get_drho() function @@ -197,7 +197,8 @@ void Charge_Mixing::mix_rho_recip(const int& iter, Charge* chr) auto screen = std::bind(&Charge_Mixing::Kerker_screen_recip, this, std::placeholders::_1); this->mixing->push_data(this->rho_mdata, rhog_in, rhog_out, screen, true); - auto inner_product = std::bind(&Charge_Mixing::inner_product_recip, this, std::placeholders::_1, std::placeholders::_2); + auto inner_product + = std::bind(&Charge_Mixing::inner_product_recip, this, std::placeholders::_1, std::placeholders::_2); this->mixing->cal_coef(this->rho_mdata, inner_product); this->mixing->mix_data(this->rho_mdata, rhog_out); @@ -232,7 +233,7 @@ void Charge_Mixing::mix_rho_recip(const int& iter, Charge* chr) return; } -void Charge_Mixing::mix_rho_real(const int& iter, Charge* chr) +void Charge_Mixing::mix_rho_real(Charge* chr) { // electronic density double* rhor_in = chr->rho_save[0]; @@ -241,7 +242,8 @@ void Charge_Mixing::mix_rho_real(const int& iter, Charge* chr) auto screen = std::bind(&Charge_Mixing::Kerker_screen_real, this, std::placeholders::_1); this->mixing->push_data(this->rho_mdata, rhor_in, rhor_out, screen, true); - auto inner_product = std::bind(&Charge_Mixing::inner_product_real, this, std::placeholders::_1, std::placeholders::_2); + auto inner_product + = std::bind(&Charge_Mixing::inner_product_real, this, std::placeholders::_1, std::placeholders::_2); this->mixing->cal_coef(this->rho_mdata, inner_product); this->mixing->mix_data(this->rho_mdata, rhor_out); @@ -278,7 +280,7 @@ void Charge_Mixing::mix_reset() } } -void Charge_Mixing::mix_rho(const int& iter, Charge* chr) +void Charge_Mixing::mix_rho(Charge* chr) { ModuleBase::TITLE("Charge_Mixing", "mix_rho"); ModuleBase::timer::tick("Charge", "mix_rho"); @@ -303,11 +305,11 @@ void Charge_Mixing::mix_rho(const int& iter, Charge* chr) // --------------------Mixing Body-------------------- if (GlobalV::SCF_THR_TYPE == 1) { - mix_rho_recip(iter, chr); + mix_rho_recip(chr); } else { - mix_rho_real(iter, chr); + mix_rho_real(chr); } // --------------------------------------------------- @@ -372,8 +374,8 @@ void Charge_Mixing::Kerker_screen_real(double* drhor) #ifdef _OPENMP #pragma omp parallel for collapse(2) schedule(static, 512) #endif - for (int is=0; isrhopw->npw; ig++) { double gg = this->rhopw->gg[ig]; @@ -390,7 +392,7 @@ void Charge_Mixing::Kerker_screen_real(double* drhor) #ifdef _OPENMP #pragma omp parallel for schedule(static, 512) #endif - for (int ir = 0; ir < this->rhopw->nrxx*GlobalV::NSPIN; ir++) + for (int ir = 0; ir < this->rhopw->nrxx * GlobalV::NSPIN; ir++) { drhor[ir] -= drhor_filter[ir]; } diff --git a/source/module_elecstate/module_charge/charge_mixing.h b/source/module_elecstate/module_charge/charge_mixing.h index dad882b32f..cfc2bcae08 100644 --- a/source/module_elecstate/module_charge/charge_mixing.h +++ b/source/module_elecstate/module_charge/charge_mixing.h @@ -25,19 +25,19 @@ class Charge_Mixing * @brief charge mixing * */ - void mix_rho(const int& iter, Charge* chr); + void mix_rho(Charge* chr); /** * @brief charge mixing for reciprocal space * */ - void mix_rho_recip(const int& iter, Charge* chr); + void mix_rho_recip(Charge* chr); /** * @brief charge mixing for real space * */ - void mix_rho_real(const int& iter, Charge* chr); + void mix_rho_real(Charge* chr); /** * @brief Kerker screen method for reciprocal space diff --git a/source/module_elecstate/test/charge_mixing_test.cpp b/source/module_elecstate/test/charge_mixing_test.cpp index 8ba2f84a45..c86bcf0951 100644 --- a/source/module_elecstate/test/charge_mixing_test.cpp +++ b/source/module_elecstate/test/charge_mixing_test.cpp @@ -62,9 +62,9 @@ UnitCell ucell; * Charge_Mixing::rhog_dot_product(rhog1, rhog2) * Charge_Mixing::inner_product_real(rho1, rho2) * - calculate the inner product of two vectors - * - MixRhoTest: Charge_Mixing::mix_rho(iter, chr) - * Charge_Mixing::mix_rho_recip(iter, chr) - * Charge_Mixing::mix_rho_real(iter, chr) + * - MixRhoTest: Charge_Mixing::mix_rho(chr) + * Charge_Mixing::mix_rho_recip(chr) + * Charge_Mixing::mix_rho_real(chr) * - mix rho with different methods * */ @@ -349,7 +349,7 @@ TEST_F(ChargeMixingTest, MixRhoTest) charge._space_rho[i] = real_ref[i]; charge._space_rho_save[i] = real_save_ref[i]; } - CMtest_recip.mix_rho(1, &charge); + CMtest_recip.mix_rho(&charge); for(int is = 0 ; is < nspin; ++is) { for(int ir = 0 ; ir < nrxx ; ++ir) @@ -374,7 +374,7 @@ TEST_F(ChargeMixingTest, MixRhoTest) charge._space_rho[i] = real_ref[i]; charge._space_rho_save[i] = real_save_ref[i]; } - CMtest_recip.mix_rho(1, &charge); + CMtest_recip.mix_rho(&charge); for(int is = 0 ; is < nspin; ++is) { for(int ir = 0 ; ir < nrxx ; ++ir) diff --git a/source/module_esolver/esolver_ks.cpp b/source/module_esolver/esolver_ks.cpp index 470f12256e..04716ddcff 100644 --- a/source/module_esolver/esolver_ks.cpp +++ b/source/module_esolver/esolver_ks.cpp @@ -400,8 +400,8 @@ namespace ModuleESolver } p_chgmix->auto_set(bandgap_for_autoset, GlobalC::ucell); } - //conv_elec = this->estate.mix_rho(); - p_chgmix->mix_rho(iter, pelec->charge); + + p_chgmix->mix_rho(pelec->charge); //----------charge mixing done----------- } } From afe825a1b8e4f8a11d82df1ccc8e58d5f5b25d95 Mon Sep 17 00:00:00 2001 From: Qianruipku Date: Thu, 21 Sep 2023 17:44:38 +0800 Subject: [PATCH 24/33] fix a bug in pulay --- source/module_base/module_mixing/pulay_mixing.h | 2 +- tests/integrate/106_PW_PU_chargemixing/INPUT | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/source/module_base/module_mixing/pulay_mixing.h b/source/module_base/module_mixing/pulay_mixing.h index 5e962a5a55..8814cde326 100644 --- a/source/module_base/module_mixing/pulay_mixing.h +++ b/source/module_base/module_mixing/pulay_mixing.h @@ -37,7 +37,7 @@ class Pulay_Mixing : public Mixing } virtual void reset() override { - this->start_F = -1; + this->start_F = 0; this->address = nullptr; } diff --git a/tests/integrate/106_PW_PU_chargemixing/INPUT b/tests/integrate/106_PW_PU_chargemixing/INPUT index 0636e83165..0a3df08fa0 100644 --- a/tests/integrate/106_PW_PU_chargemixing/INPUT +++ b/tests/integrate/106_PW_PU_chargemixing/INPUT @@ -21,6 +21,6 @@ smearing_method gauss smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden +mixing_type pulay mixing_beta 0.7 From 597703649b8f03b3ec4b0f97e5690331549da302 Mon Sep 17 00:00:00 2001 From: Qianruipku Date: Thu, 21 Sep 2023 19:34:34 +0800 Subject: [PATCH 25/33] fix bug for exx calculation --- source/module_esolver/esolver_ks.cpp | 1 - source/module_esolver/esolver_ks_lcao.cpp | 3 +++ source/module_esolver/esolver_ks_pw.cpp | 3 +++ 3 files changed, 6 insertions(+), 1 deletion(-) diff --git a/source/module_esolver/esolver_ks.cpp b/source/module_esolver/esolver_ks.cpp index 04716ddcff..00fd2ed1bf 100644 --- a/source/module_esolver/esolver_ks.cpp +++ b/source/module_esolver/esolver_ks.cpp @@ -329,7 +329,6 @@ namespace ModuleESolver ModuleBase::timer::tick(this->classname, "Run"); this->beforescf(istep); //Something else to do before the iter loop - p_chgmix->mix_reset(); ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, "INIT SCF"); if(this->maxniter > 0) this->printhead(); //print the headline on the screen. diff --git a/source/module_esolver/esolver_ks_lcao.cpp b/source/module_esolver/esolver_ks_lcao.cpp index 5194b411e6..e128be8eeb 100644 --- a/source/module_esolver/esolver_ks_lcao.cpp +++ b/source/module_esolver/esolver_ks_lcao.cpp @@ -445,6 +445,9 @@ void ESolver_KS_LCAO::Init_Basis_lcao(ORB_control& orb_con, Input& inp, UnitCell void ESolver_KS_LCAO::eachiterinit(const int istep, const int iter) { + if (iter == 1) + this->p_chgmix->mix_reset(); + // mohan update 2012-06-05 this->pelec->f_en.deband_harris = this->pelec->cal_delta_eband(); diff --git a/source/module_esolver/esolver_ks_pw.cpp b/source/module_esolver/esolver_ks_pw.cpp index e1c6abc84c..b73f99e164 100644 --- a/source/module_esolver/esolver_ks_pw.cpp +++ b/source/module_esolver/esolver_ks_pw.cpp @@ -388,6 +388,9 @@ void ESolver_KS_PW::othercalculation(const int istep) template void ESolver_KS_PW::eachiterinit(const int istep, const int iter) { + if (iter == 1) + this->p_chgmix->mix_reset(); + // mohan move harris functional to here, 2012-06-05 // use 'rho(in)' and 'v_h and v_xc'(in) this->pelec->f_en.deband_harris = this->pelec->cal_delta_eband(); From d5464e6e3e3780d07ef88319f9caaef44608be43 Mon Sep 17 00:00:00 2001 From: Qianruipku Date: Thu, 21 Sep 2023 13:34:00 +0000 Subject: [PATCH 26/33] fix unit test stuck --- .../module_mixing/test/mixing_test.cpp | 61 ++++++++++--------- source/module_cell/test/read_pp_test.cpp | 3 +- 2 files changed, 33 insertions(+), 31 deletions(-) diff --git a/source/module_base/module_mixing/test/mixing_test.cpp b/source/module_base/module_mixing/test/mixing_test.cpp index 219d34ff8f..5685cb3b5b 100644 --- a/source/module_base/module_mixing/test/mixing_test.cpp +++ b/source/module_base/module_mixing/test/mixing_test.cpp @@ -3,6 +3,7 @@ #include "../pulay_mixing.h" #include "gmock/gmock.h" #include "gtest/gtest.h" +#include #define DOUBLETHRESHOLD 1e-8 double ext_inner_product_mock(double* x1, double* x2) @@ -19,12 +20,12 @@ class Mixing_Test : public testing::Test delete this->mixing; } const double mixing_beta = 0.6; - const int mixing_ndim = 2; + const int mixing_ndim = 3; Base_Mixing::Mixing_Data xdata; Base_Mixing::Mixing* mixing = nullptr; double thr = 1e-8; int niter = 0; - int maxiter = 50; + int maxiter = 10; std::vector xd_ref = {0.0, 0.0, 0.0}; std::vector> xc_ref = { {0.0, 1.0}, @@ -77,7 +78,7 @@ class Mixing_Test : public testing::Test std::placeholders::_2); double residual = 10.; - + this->niter = 0; while (niter < maxiter) { x_out[0] = (3. * x_in[1] - 2. * x_in[2] + 20.) / 8.; @@ -131,14 +132,15 @@ class Mixing_Test : public testing::Test TEST_F(Mixing_Test, Broyden_Solve_LinearEq) { + omp_set_num_threads(1); init_method("broyden"); std::vector x_in = xd_ref; std::vector x_out(3); solve_linear_eq(x_in.data(), x_out.data()); - EXPECT_NEAR(x_out[0], 2.9999959638248037, DOUBLETHRESHOLD); - EXPECT_NEAR(x_out[1], 2.0000002552633349, DOUBLETHRESHOLD); - EXPECT_NEAR(x_out[2], 1.0000019542717642, DOUBLETHRESHOLD); - ASSERT_EQ(niter, 6); + EXPECT_NEAR(x_out[0], 2.9999999999999996, DOUBLETHRESHOLD); + EXPECT_NEAR(x_out[1], 2.0000000000000004, DOUBLETHRESHOLD); + EXPECT_NEAR(x_out[2], 1.0000000000000000, DOUBLETHRESHOLD); + ASSERT_EQ(niter, 5); this->mixing->reset(); xdata.reset(); @@ -146,17 +148,15 @@ TEST_F(Mixing_Test, Broyden_Solve_LinearEq) std::vector> xc_in = xc_ref; std::vector> xc_out(3); solve_linear_eq>(xc_in.data(), xc_out.data()); - EXPECT_NEAR(xc_out[0].real(), 3.000006322048256, DOUBLETHRESHOLD); - EXPECT_NEAR(xc_out[1].real(), 1.9999939191147467, DOUBLETHRESHOLD); - EXPECT_NEAR(xc_out[2].real(), 0.99999835919718516, DOUBLETHRESHOLD); - ASSERT_EQ(niter, 12); - + EXPECT_NEAR(xc_out[0].real(), 3.0000000000000009, DOUBLETHRESHOLD); + EXPECT_NEAR(xc_out[1].real(), 1.9999999999999998, DOUBLETHRESHOLD); + EXPECT_NEAR(xc_out[2].real(), 0.99999999999999944, DOUBLETHRESHOLD); + ASSERT_EQ(niter, 5); std::string output; Base_Mixing::Mixing_Data testdata; this->mixing->init_mixing_data(testdata, 3, sizeof(double)); testing::internal::CaptureStdout(); - // this->mixing->push_data(testdata, x_in.data(), x_out.data(), nullptr, true); EXPECT_EXIT(this->mixing->push_data(testdata, x_in.data(), x_out.data(), nullptr, true), ::testing::ExitedWithCode(0), ""); @@ -179,14 +179,15 @@ TEST_F(Mixing_Test, Broyden_Solve_LinearEq) TEST_F(Mixing_Test, Pulay_Solve_LinearEq) { + omp_set_num_threads(1); init_method("pulay"); std::vector x_in = xd_ref; std::vector x_out(3); solve_linear_eq(x_in.data(), x_out.data()); - EXPECT_NEAR(x_out[0], 2.999990589572592, DOUBLETHRESHOLD); - EXPECT_NEAR(x_out[1], 2.0000045980343715, DOUBLETHRESHOLD); - EXPECT_NEAR(x_out[2], 1.000003555705111, DOUBLETHRESHOLD); - ASSERT_EQ(niter, 9); + EXPECT_NEAR(x_out[0], 2.9999959638248037, DOUBLETHRESHOLD); + EXPECT_NEAR(x_out[1], 2.0000002552633349, DOUBLETHRESHOLD); + EXPECT_NEAR(x_out[2], 1.0000019542717642, DOUBLETHRESHOLD); + ASSERT_EQ(niter, 6); this->mixing->reset(); xdata.reset(); @@ -194,17 +195,16 @@ TEST_F(Mixing_Test, Pulay_Solve_LinearEq) std::vector> xc_in = xc_ref; std::vector> xc_out(3); solve_linear_eq>(xc_in.data(), xc_out.data()); - EXPECT_NEAR(xc_out[0].real(), 3.0000024451920035, DOUBLETHRESHOLD); - EXPECT_NEAR(xc_out[1].real(), 2.0000004296817067, DOUBLETHRESHOLD); - EXPECT_NEAR(xc_out[2].real(), 0.99999866998357145, DOUBLETHRESHOLD); - ASSERT_EQ(niter, 47); + EXPECT_NEAR(xc_out[0].real(), 3.0000063220482565, DOUBLETHRESHOLD); + EXPECT_NEAR(xc_out[1].real(), 1.9999939191147462, DOUBLETHRESHOLD); + EXPECT_NEAR(xc_out[2].real(), 0.99999835919718549, DOUBLETHRESHOLD); + ASSERT_EQ(niter, 6); std::string output; Base_Mixing::Mixing_Data testdata; this->mixing->init_mixing_data(testdata, 3, sizeof(double)); testing::internal::CaptureStdout(); - // this->mixing->push_data(testdata, x_in.data(), x_out.data(), nullptr, true); EXPECT_EXIT(this->mixing->push_data(testdata, x_in.data(), x_out.data(), nullptr, true), ::testing::ExitedWithCode(0), ""); @@ -227,14 +227,15 @@ TEST_F(Mixing_Test, Pulay_Solve_LinearEq) TEST_F(Mixing_Test, Plain_Solve_LinearEq) { + omp_set_num_threads(1); init_method("plain"); std::vector x_in = xd_ref; std::vector x_out(3); solve_linear_eq(x_in.data(), x_out.data()); - EXPECT_NEAR(x_out[0], 3.000001274703155, DOUBLETHRESHOLD); - EXPECT_NEAR(x_out[1], 2.0000002918115141, DOUBLETHRESHOLD); - EXPECT_NEAR(x_out[2], 0.99999928969554419, DOUBLETHRESHOLD); - ASSERT_EQ(niter, 14); + EXPECT_NEAR(x_out[0], 2.9999613068687698, DOUBLETHRESHOLD); + EXPECT_NEAR(x_out[1], 2.0000472873362103, DOUBLETHRESHOLD); + EXPECT_NEAR(x_out[2], 1.0000075247315625, DOUBLETHRESHOLD); + ASSERT_EQ(niter, 10); this->mixing->reset(); xdata.reset(); @@ -242,10 +243,10 @@ TEST_F(Mixing_Test, Plain_Solve_LinearEq) std::vector> xc_in = xc_ref; std::vector> xc_out(3); solve_linear_eq>(xc_in.data(), xc_out.data()); - EXPECT_NEAR(xc_out[0].real(), 2.9999996887487459, DOUBLETHRESHOLD); - EXPECT_NEAR(xc_out[1].real(), 2.0000005740108633, DOUBLETHRESHOLD); - EXPECT_NEAR(xc_out[2].real(), 1.0000000121229113, DOUBLETHRESHOLD); - ASSERT_EQ(niter, 28); + EXPECT_NEAR(xc_out[0].real(), 2.9999418982632711, DOUBLETHRESHOLD); + EXPECT_NEAR(xc_out[1].real(), 2.0000317031363761, DOUBLETHRESHOLD); + EXPECT_NEAR(xc_out[2].real(), 1.0000211250842703, DOUBLETHRESHOLD); + ASSERT_EQ(niter, 10); this->mixing->reset(); diff --git a/source/module_cell/test/read_pp_test.cpp b/source/module_cell/test/read_pp_test.cpp index 4060b5d92b..b7da0fde50 100644 --- a/source/module_cell/test/read_pp_test.cpp +++ b/source/module_cell/test/read_pp_test.cpp @@ -1,7 +1,7 @@ #include "gtest/gtest.h" #include "gmock/gmock.h" #include - +#include /************************************************ * unit test of read_pp ***********************************************/ @@ -159,6 +159,7 @@ TEST_F(ReadPPTest, ReadUPF100) TEST_F(ReadPPTest, ReadUSppErr100) { + omp_set_num_threads(1); std::ifstream ifs; ifs.open("./support/Zn.pw91-n-van.UPF"); //upf->read_pseudo_upf(ifs); From 2c9b8ca5e59ec1acea1268c39a1508fff23ef4c9 Mon Sep 17 00:00:00 2001 From: Qianruipku Date: Fri, 22 Sep 2023 03:35:03 +0000 Subject: [PATCH 27/33] delete openmp in global function to fix stuck in UTs --- source/module_base/global_function.h | 15 -------- .../module_mixing/broyden_mixing.h | 27 ++++++++++----- .../module_base/module_mixing/mixing_data.h | 15 +++++--- .../module_base/module_mixing/plain_mixing.h | 5 ++- .../module_base/module_mixing/pulay_mixing.h | 22 +++++++++--- source/module_cell/test/read_pp_test.cpp | 2 -- .../module_charge/charge_mixing.cpp | 34 ++++++++++++++++--- .../test/charge_mixing_test.cpp | 8 +++-- 8 files changed, 83 insertions(+), 45 deletions(-) diff --git a/source/module_base/global_function.h b/source/module_base/global_function.h index c815c61e1d..d52193d912 100644 --- a/source/module_base/global_function.h +++ b/source/module_base/global_function.h @@ -126,9 +126,6 @@ template inline void ZEROS(T *u,const TI n) // Peize Lin change int to TI at 2020.03.03 { assert(n>=0); -#ifdef _OPENMP -#pragma omp parallel for schedule(static, 128) -#endif for (TI i=0;i -static inline void DCOPY( const T *a, T *b, const int &dim) -{ -#ifdef _OPENMP -#pragma omp parallel for schedule(static, 128) -#endif - for (int i=0; i static inline void DCOPY( const T &a, T &b, const int &dim) { -#ifdef _OPENMP -#pragma omp parallel for schedule(static, 128) -#endif for (int i=0; i F_tmp(length); - #ifdef _OPENMP -#pragma omp parallel for schedule(static, 128) +#pragma omp parallel for schedule(static, 4096/sizeof(FPTYPE)) #endif for (int i = 0; i < length; ++i) { @@ -103,7 +101,7 @@ class Broyden_Mixing : public Mixing // container::Tensor data = data_in + mixing_beta * F; std::vector data(length); #ifdef _OPENMP -#pragma omp parallel for schedule(static, 128) +#pragma omp parallel for schedule(static, 4096/sizeof(FPTYPE)) #endif for (int i = 0; i < length; ++i) { @@ -134,19 +132,24 @@ class Broyden_Mixing : public Mixing free(dF); dF = malloc(sizeof(FPTYPE) * length * mixing_ndim); FP_dF = static_cast(dF); - - ModuleBase::GlobalFunc::DCOPY(F_tmp.data(), FP_F, length); +#ifdef _OPENMP +#pragma omp parallel for schedule(static, 4096/sizeof(FPTYPE)) +#endif + for(int i = 0 ; i < length; ++i) + { + FP_F[i] = F_tmp[i]; + } } else { - ModuleBase::GlobalFunc::DCOPY(F_tmp.data(), FP_F, length); this->ndim_cal_dF = std::min(this->ndim_cal_dF + 1, this->mixing_ndim); start_dF = (this->start_dF + 1) % this->mixing_ndim; #ifdef _OPENMP -#pragma omp parallel for schedule(static, 128) +#pragma omp parallel for schedule(static, 4096/sizeof(FPTYPE)) #endif for (int i = 0; i < length; ++i) { + FP_F[i] = F_tmp[i]; // dF{n} = F{n-1} - F{n} = -(F{n} - F{n-1}) FP_dF[start_dF * length + i] -= FP_F[i]; } @@ -241,7 +244,13 @@ class Broyden_Mixing : public Mixing } FPTYPE* dFnext = FP_dF + dFindex_move(1) * length; - ModuleBase::GlobalFunc::DCOPY(FP_F, dFnext, length); +#ifdef _OPENMP +#pragma omp parallel for schedule(static, 4096/sizeof(FPTYPE)) +#endif + for(int i = 0 ; i < length; ++i) + { + dFnext[i] = FP_F[i]; + } ModuleBase::timer::tick("Charge", "Broyden_mixing"); }; diff --git a/source/module_base/module_mixing/mixing_data.h b/source/module_base/module_mixing/mixing_data.h index c3b7204dcd..69c2629c65 100644 --- a/source/module_base/module_mixing/mixing_data.h +++ b/source/module_base/module_mixing/mixing_data.h @@ -3,7 +3,6 @@ #include #include "module_base/module_container/ATen/tensor.h" -#include "module_base/global_function.h" namespace Base_Mixing { @@ -21,7 +20,7 @@ class Mixing_Data * @param ndim store ndim vectors for mixing * @param length the length of each vector * @param type_size size of type - * + * */ Mixing_Data(const int& ndim, const int& length, const size_t& type_size); @@ -37,7 +36,7 @@ class Mixing_Data * @param ndim store ndim vectors for mixing * @param length the length of each vector * @param type_size size of type - * + * */ void resize(const int& ndim, const int& length, const size_t& type_size); @@ -51,8 +50,14 @@ class Mixing_Data this->start = (this->start + 1) % this->ndim_tot; this->ndim_use = std::min(this->ndim_use + 1, this->ndim_tot); ++this->ndim_history; - FPTYPE* FP_data = static_cast(this->data); - ModuleBase::GlobalFunc::DCOPY(data_in, FP_data + this->start * this->length, this->length); // copy data_in to data + FPTYPE* FP_startdata = static_cast(this->data) + this->start * this->length; +#ifdef _OPENMP +#pragma omp parallel for schedule(static, 4096/sizeof(FPTYPE)) +#endif + for (int i = 0; i < length; ++i) + { + FP_startdata[i] = data_in[i]; + } } /** diff --git a/source/module_base/module_mixing/plain_mixing.h b/source/module_base/module_mixing/plain_mixing.h index ecfb8c7fb8..19b759e528 100644 --- a/source/module_base/module_mixing/plain_mixing.h +++ b/source/module_base/module_mixing/plain_mixing.h @@ -62,9 +62,8 @@ class Plain_Mixing : public Mixing { const size_t length = mdata.length; std::vector F_tmp(length); - #ifdef _OPENMP -#pragma omp parallel for schedule(static, 128) +#pragma omp parallel for schedule(static, 4096/sizeof(FPTYPE)) #endif for (int i = 0; i < length; ++i) { @@ -78,7 +77,7 @@ class Plain_Mixing : public Mixing // container::Tensor data = data_in + mixing_beta * F; std::vector data(length); #ifdef _OPENMP -#pragma omp parallel for schedule(static, 128) +#pragma omp parallel for schedule(static, 4096/sizeof(FPTYPE)) #endif for (int i = 0; i < length; ++i) { diff --git a/source/module_base/module_mixing/pulay_mixing.h b/source/module_base/module_mixing/pulay_mixing.h index 8814cde326..9b58be4633 100644 --- a/source/module_base/module_mixing/pulay_mixing.h +++ b/source/module_base/module_mixing/pulay_mixing.h @@ -79,7 +79,7 @@ class Pulay_Mixing : public Mixing std::vector F_tmp(length); #ifdef _OPENMP -#pragma omp parallel for schedule(static, 128) +#pragma omp parallel for schedule(static, 4096/sizeof(FPTYPE)) #endif for (int i = 0; i < length; ++i) { @@ -93,7 +93,7 @@ class Pulay_Mixing : public Mixing // container::Tensor data = data_in + mixing_beta * F; std::vector data(length); #ifdef _OPENMP -#pragma omp parallel for schedule(static, 128) +#pragma omp parallel for schedule(static, 4096/sizeof(FPTYPE)) #endif for (int i = 0; i < length; ++i) { @@ -119,13 +119,25 @@ class Pulay_Mixing : public Mixing free(F); F = malloc(sizeof(FPTYPE) * length * mixing_ndim); FP_F = static_cast(F); - - ModuleBase::GlobalFunc::DCOPY(F_tmp.data(), FP_F, length); +#ifdef _OPENMP +#pragma omp parallel for schedule(static, 4096/sizeof(FPTYPE)) +#endif + for(int i = 0 ; i < length; ++i) + { + FP_F[i] = F_tmp[i]; + } } else { start_F = (this->start_F + 1) % this->mixing_ndim; - ModuleBase::GlobalFunc::DCOPY(F_tmp.data(), FP_F + start_F * length, length); + FPTYPE* FP_startF = FP_F + start_F * length; +#ifdef _OPENMP +#pragma omp parallel for schedule(static, 4096/sizeof(FPTYPE)) +#endif + for(int i = 0 ; i < length; ++i) + { + FP_startF[i] = F_tmp[i]; + } } }; diff --git a/source/module_cell/test/read_pp_test.cpp b/source/module_cell/test/read_pp_test.cpp index b7da0fde50..216e0b5b2b 100644 --- a/source/module_cell/test/read_pp_test.cpp +++ b/source/module_cell/test/read_pp_test.cpp @@ -1,7 +1,6 @@ #include "gtest/gtest.h" #include "gmock/gmock.h" #include -#include /************************************************ * unit test of read_pp ***********************************************/ @@ -159,7 +158,6 @@ TEST_F(ReadPPTest, ReadUPF100) TEST_F(ReadPPTest, ReadUSppErr100) { - omp_set_num_threads(1); std::ifstream ifs; ifs.open("./support/Zn.pw91-n-van.UPF"); //upf->read_pseudo_upf(ifs); diff --git a/source/module_elecstate/module_charge/charge_mixing.cpp b/source/module_elecstate/module_charge/charge_mixing.cpp index c70fbfdbb8..f5cff2c9a6 100755 --- a/source/module_elecstate/module_charge/charge_mixing.cpp +++ b/source/module_elecstate/module_charge/charge_mixing.cpp @@ -292,14 +292,27 @@ void Charge_Mixing::mix_rho(Charge* chr) { if (is == 0 || is == 3 || !GlobalV::DOMAG_Z) { - ModuleBase::GlobalFunc::DCOPY(chr->rho[is], rho123.data() + is * nrxx, nrxx); + double* rho123_is = rho123.data() + is * nrxx; +#ifdef _OPENMP +#pragma omp parallel for schedule(static, 512) +#endif + for(int ir = 0 ; ir < nrxx ; ++ir) + { + rho123_is[ir] = chr->rho[is][ir]; + } } } std::vector kin_r123; if ((XC_Functional::get_func_type() == 3 || XC_Functional::get_func_type() == 5) && mixing_tau) { kin_r123.resize(GlobalV::NSPIN * nrxx); - ModuleBase::GlobalFunc::DCOPY(chr->kin_r[0], kin_r123.data(), GlobalV::NSPIN * nrxx); +#ifdef _OPENMP +#pragma omp parallel for schedule(static, 512) +#endif + for(int ir = 0 ; ir < GlobalV::NSPIN * nrxx ; ++ir) + { + kin_r123[ir] = chr->kin_r[0][ir]; + } } // --------------------Mixing Body-------------------- @@ -319,13 +332,26 @@ void Charge_Mixing::mix_rho(Charge* chr) { if (is == 0 || is == 3 || !GlobalV::DOMAG_Z) { - ModuleBase::GlobalFunc::DCOPY(rho123.data() + is * nrxx, chr->rho_save[is], nrxx); + double* rho123_is = rho123.data() + is * nrxx; +#ifdef _OPENMP +#pragma omp parallel for schedule(static, 512) +#endif + for(int ir = 0 ; ir < nrxx ; ++ir) + { + chr->rho_save[is][ir] = rho123_is[ir]; + } } } if ((XC_Functional::get_func_type() == 3 || XC_Functional::get_func_type() == 5) && mixing_tau) { - ModuleBase::GlobalFunc::DCOPY(kin_r123.data(), chr->kin_r_save[0], nrxx * GlobalV::NSPIN); +#ifdef _OPENMP +#pragma omp parallel for schedule(static, 512) +#endif + for(int ir = 0 ; ir < GlobalV::NSPIN * nrxx ; ++ir) + { + chr->kin_r_save[0][ir] = kin_r123[ir]; + } } if (new_e_iteration) diff --git a/source/module_elecstate/test/charge_mixing_test.cpp b/source/module_elecstate/test/charge_mixing_test.cpp index c86bcf0951..fdde781018 100644 --- a/source/module_elecstate/test/charge_mixing_test.cpp +++ b/source/module_elecstate/test/charge_mixing_test.cpp @@ -5,6 +5,7 @@ #include "../module_charge/charge_mixing.h" #include "module_basis/module_pw/pw_basis.h" #include "module_hamilt_general/module_xc/xc_functional.h" +#include int FUNC_TYPE = 1; @@ -86,6 +87,7 @@ class ChargeMixingTest : public ::testing::Test TEST_F(ChargeMixingTest, SetMixingTest) { + omp_set_num_threads(1); GlobalV::NSPIN = 1; Charge_Mixing CMtest; CMtest.set_rhopw(&pw_basis); @@ -114,10 +116,12 @@ TEST_F(ChargeMixingTest, SetMixingTest) mode = "plain"; GlobalV::SCF_THR_TYPE = 1; CMtest.set_mixing(mode, beta, dim, gg0, mixingtau); + CMtest.mix_reset(); EXPECT_EQ(CMtest.tau_mdata.length, pw_basis.npw); GlobalV::SCF_THR_TYPE = 2; CMtest.set_mixing(mode, beta, dim, gg0, mixingtau); + CMtest.mix_reset(); EXPECT_EQ(CMtest.tau_mdata.length, pw_basis.nrxx); mode = "nothing"; @@ -365,10 +369,10 @@ TEST_F(ChargeMixingTest, MixRhoTest) // REAL Charge_Mixing CMtest_real; - CMtest_recip.mix_reset(); GlobalV::SCF_THR_TYPE = 2; - CMtest_real.set_mixing(mode, beta, dim, gg0, mixingtau); CMtest_real.set_rhopw(&pw_basis); + CMtest_real.set_mixing(mode, beta, dim, gg0, mixingtau); + CMtest_real.mix_reset(); for(int i = 0 ; i < nspin * nrxx; ++i) { charge._space_rho[i] = real_ref[i]; From b8e25e9d1b2dc736c25f6921d21ef8167d23459e Mon Sep 17 00:00:00 2001 From: Qianruipku Date: Fri, 22 Sep 2023 14:54:08 +0800 Subject: [PATCH 28/33] add openmp for mixing --- source/module_base/module_mixing/mixing.h | 6 ++++++ 1 file changed, 6 insertions(+) diff --git a/source/module_base/module_mixing/mixing.h b/source/module_base/module_mixing/mixing.h index 55f50bf40c..0131d003fe 100644 --- a/source/module_base/module_mixing/mixing.h +++ b/source/module_base/module_mixing/mixing.h @@ -78,6 +78,9 @@ class Mixing double* FP_data = static_cast(mdata.data); if (mdata.ndim_use == 1) { +#ifdef _OPENMP +#pragma omp parallel for schedule(static, 512) +#endif for (int i = 0; i < mdata.length; ++i) data_mix[i] = FP_data[i]; return; @@ -99,6 +102,9 @@ class Mixing std::complex* FP_data = static_cast*>(mdata.data); if (mdata.ndim_use == 1) { +#ifdef _OPENMP +#pragma omp parallel for schedule(static, 256) +#endif for (int i = 0; i < mdata.length; ++i) data_mix[i] = FP_data[i]; return; From 9d2a856c44493f7d3d0fcf73aad6b3aa862e460a Mon Sep 17 00:00:00 2001 From: Qianruipku Date: Fri, 22 Sep 2023 20:47:01 +0800 Subject: [PATCH 29/33] fix warning: On entry to DGEMV parameter number 6 had an illegal value --- source/module_base/module_mixing/mixing.h | 2 ++ 1 file changed, 2 insertions(+) diff --git a/source/module_base/module_mixing/mixing.h b/source/module_base/module_mixing/mixing.h index 0131d003fe..affc68db59 100644 --- a/source/module_base/module_mixing/mixing.h +++ b/source/module_base/module_mixing/mixing.h @@ -75,6 +75,7 @@ class Mixing */ void mix_data(const Mixing_Data& mdata, double* data_mix) { + if(mdata.length <= 0) return; double* FP_data = static_cast(mdata.data); if (mdata.ndim_use == 1) { @@ -99,6 +100,7 @@ class Mixing } void mix_data(const Mixing_Data& mdata, std::complex* data_mix) { + if(mdata.length <= 0) return; std::complex* FP_data = static_cast*>(mdata.data); if (mdata.ndim_use == 1) { From fa42ed5b9af6d8a4bfc4d2ae6fd89c818c54b594 Mon Sep 17 00:00:00 2001 From: Qianruipku Date: Sat, 23 Sep 2023 13:57:10 +0800 Subject: [PATCH 30/33] add code coverage for mixing --- .../module_base/module_mixing/test/mixing_test.cpp | 14 ++++++++++++++ 1 file changed, 14 insertions(+) mode change 100644 => 100755 source/module_base/module_mixing/test/mixing_test.cpp diff --git a/source/module_base/module_mixing/test/mixing_test.cpp b/source/module_base/module_mixing/test/mixing_test.cpp old mode 100644 new mode 100755 index 5685cb3b5b..95e04e9172 --- a/source/module_base/module_mixing/test/mixing_test.cpp +++ b/source/module_base/module_mixing/test/mixing_test.cpp @@ -251,4 +251,18 @@ TEST_F(Mixing_Test, Plain_Solve_LinearEq) this->mixing->reset(); clear(); +} + +TEST_F(Mixing_Test, other_cover) +{ + this->mixing = new Base_Mixing::Broyden_Mixing(2, 0.7); + Base_Mixing::Mixing_Data nodata; + this->mixing->init_mixing_data(nodata, 0, sizeof(double)); + this->mixing->push_data(nodata, (double*)nullptr, (double*)nullptr, nullptr, false); + this->mixing->push_data(nodata, (double*)nullptr, (double*)nullptr, nullptr, false); + this->mixing->mix_data(nodata, (double*)nullptr); + this->mixing->mix_data(nodata, (std::complex*)nullptr); + EXPECT_EQ(nodata.length, 0); + + clear(); } \ No newline at end of file From 1380fa96aa9d99c1a5b39391a3a3b2e9f365f1f9 Mon Sep 17 00:00:00 2001 From: Qianruipku Date: Sun, 8 Oct 2023 11:04:05 +0800 Subject: [PATCH 31/33] change UT name for mixing_test --- source/module_base/module_mixing/test/mixing_test.cpp | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/source/module_base/module_mixing/test/mixing_test.cpp b/source/module_base/module_mixing/test/mixing_test.cpp index 95e04e9172..972c12ece9 100755 --- a/source/module_base/module_mixing/test/mixing_test.cpp +++ b/source/module_base/module_mixing/test/mixing_test.cpp @@ -130,7 +130,7 @@ class Mixing_Test : public testing::Test } }; -TEST_F(Mixing_Test, Broyden_Solve_LinearEq) +TEST_F(Mixing_Test, BroydenSolveLinearEq) { omp_set_num_threads(1); init_method("broyden"); @@ -177,7 +177,7 @@ TEST_F(Mixing_Test, Broyden_Solve_LinearEq) clear(); } -TEST_F(Mixing_Test, Pulay_Solve_LinearEq) +TEST_F(Mixing_Test, PulaySolveLinearEq) { omp_set_num_threads(1); init_method("pulay"); @@ -225,7 +225,7 @@ TEST_F(Mixing_Test, Pulay_Solve_LinearEq) clear(); } -TEST_F(Mixing_Test, Plain_Solve_LinearEq) +TEST_F(Mixing_Test, PlainSolveLinearEq) { omp_set_num_threads(1); init_method("plain"); @@ -253,7 +253,7 @@ TEST_F(Mixing_Test, Plain_Solve_LinearEq) clear(); } -TEST_F(Mixing_Test, other_cover) +TEST_F(Mixing_Test, OtherCover) { this->mixing = new Base_Mixing::Broyden_Mixing(2, 0.7); Base_Mixing::Mixing_Data nodata; From 34db0c8561b2e5bb6f87047f20b3f7b57d9f3c1f Mon Sep 17 00:00:00 2001 From: Qianruipku Date: Mon, 9 Oct 2023 14:54:03 +0800 Subject: [PATCH 32/33] add annotations for mixing --- .../module_mixing/broyden_mixing.h | 54 +++++++++++++--- source/module_base/module_mixing/mixing.h | 11 ++-- .../module_base/module_mixing/plain_mixing.h | 38 ++++++++++- .../module_base/module_mixing/pulay_mixing.h | 64 +++++++++++++++---- 4 files changed, 139 insertions(+), 28 deletions(-) mode change 100644 => 100755 source/module_base/module_mixing/broyden_mixing.h diff --git a/source/module_base/module_mixing/broyden_mixing.h b/source/module_base/module_mixing/broyden_mixing.h old mode 100644 new mode 100755 index a019f9fd3f..cc94bd471a --- a/source/module_base/module_mixing/broyden_mixing.h +++ b/source/module_base/module_mixing/broyden_mixing.h @@ -44,12 +44,27 @@ class Broyden_Mixing : public Mixing if (dF != nullptr) free(dF); }; + /** + * @brief reset mixing + * + */ virtual void reset() override { this->ndim_cal_dF = 0; this->start_dF = -1; this->address = nullptr; } + + /** + * @brief + * + * @param mdata store information of this iterative step + * @param data_in x_in + * @param data_out x_out = f(x_in) + * @param screen pointer to the screen function for Ker-Ker mixing + * @param need_calcoef whether need to calculate the coef + * + */ virtual void push_data(Mixing_Data& mdata, const double* data_in, const double* data_out, @@ -66,6 +81,13 @@ class Broyden_Mixing : public Mixing { this->tem_push_data(mdata, data_in, data_out, screen, need_calcoef); }; + + /** + * @brief calculate coeficients for mixing + * + * @param mdata Mixing_Data + * @param inner_product pointer to the inner dot function + */ virtual void cal_coef(const Mixing_Data& mdata, std::function inner_product) override { tem_cal_coef(mdata, inner_product); @@ -77,6 +99,16 @@ class Broyden_Mixing : public Mixing } private: + /** + * @brief + * + * @param mdata store information of this iterative step + * @param data_in x_in + * @param data_out x_out = f(x_in) + * @param screen pointer to the screen function for Ker-Ker mixing + * @param need_calcoef whether need to calculate the coef + * + */ template void tem_push_data(Mixing_Data& mdata, const FPTYPE* data_in, @@ -87,7 +119,7 @@ class Broyden_Mixing : public Mixing const size_t length = mdata.length; std::vector F_tmp(length); #ifdef _OPENMP -#pragma omp parallel for schedule(static, 4096/sizeof(FPTYPE)) +#pragma omp parallel for schedule(static, 4096 / sizeof(FPTYPE)) #endif for (int i = 0; i < length; ++i) { @@ -101,7 +133,7 @@ class Broyden_Mixing : public Mixing // container::Tensor data = data_in + mixing_beta * F; std::vector data(length); #ifdef _OPENMP -#pragma omp parallel for schedule(static, 4096/sizeof(FPTYPE)) +#pragma omp parallel for schedule(static, 4096 / sizeof(FPTYPE)) #endif for (int i = 0; i < length; ++i) { @@ -133,9 +165,9 @@ class Broyden_Mixing : public Mixing dF = malloc(sizeof(FPTYPE) * length * mixing_ndim); FP_dF = static_cast(dF); #ifdef _OPENMP -#pragma omp parallel for schedule(static, 4096/sizeof(FPTYPE)) +#pragma omp parallel for schedule(static, 4096 / sizeof(FPTYPE)) #endif - for(int i = 0 ; i < length; ++i) + for (int i = 0; i < length; ++i) { FP_F[i] = F_tmp[i]; } @@ -145,7 +177,7 @@ class Broyden_Mixing : public Mixing this->ndim_cal_dF = std::min(this->ndim_cal_dF + 1, this->mixing_ndim); start_dF = (this->start_dF + 1) % this->mixing_ndim; #ifdef _OPENMP -#pragma omp parallel for schedule(static, 4096/sizeof(FPTYPE)) +#pragma omp parallel for schedule(static, 4096 / sizeof(FPTYPE)) #endif for (int i = 0; i < length; ++i) { @@ -156,6 +188,12 @@ class Broyden_Mixing : public Mixing } }; + /** + * @brief calculate coeficients for mixing + * + * @param mdata Mixing_Data + * @param inner_product pointer to the inner dot function + */ template void tem_cal_coef(const Mixing_Data& mdata, std::function inner_product) { @@ -239,15 +277,15 @@ class Broyden_Mixing : public Mixing } else { - beta(0,0) = inner_product(FP_dF, FP_dF); + beta(0, 0) = inner_product(FP_dF, FP_dF); coef[0] = 1.0; } FPTYPE* dFnext = FP_dF + dFindex_move(1) * length; #ifdef _OPENMP -#pragma omp parallel for schedule(static, 4096/sizeof(FPTYPE)) +#pragma omp parallel for schedule(static, 4096 / sizeof(FPTYPE)) #endif - for(int i = 0 ; i < length; ++i) + for (int i = 0; i < length; ++i) { dFnext[i] = FP_F[i]; } diff --git a/source/module_base/module_mixing/mixing.h b/source/module_base/module_mixing/mixing.h index affc68db59..ff2e9d76eb 100644 --- a/source/module_base/module_mixing/mixing.h +++ b/source/module_base/module_mixing/mixing.h @@ -56,10 +56,11 @@ class Mixing std::function*)> screen, const bool& need_calcoef) = 0; + /** - * @brief calculate + * @brief calculate coeficients for mixing * - * @tparam T class type + * @param mdata Mixing_Data * @param inner_product pointer to the inner dot function */ virtual void cal_coef(const Mixing_Data& mdata, std::function inner_product) = 0; @@ -75,7 +76,8 @@ class Mixing */ void mix_data(const Mixing_Data& mdata, double* data_mix) { - if(mdata.length <= 0) return; + if (mdata.length <= 0) + return; double* FP_data = static_cast(mdata.data); if (mdata.ndim_use == 1) { @@ -100,7 +102,8 @@ class Mixing } void mix_data(const Mixing_Data& mdata, std::complex* data_mix) { - if(mdata.length <= 0) return; + if (mdata.length <= 0) + return; std::complex* FP_data = static_cast*>(mdata.data); if (mdata.ndim_use == 1) { diff --git a/source/module_base/module_mixing/plain_mixing.h b/source/module_base/module_mixing/plain_mixing.h index 19b759e528..ba18b6f554 100644 --- a/source/module_base/module_mixing/plain_mixing.h +++ b/source/module_base/module_mixing/plain_mixing.h @@ -19,13 +19,28 @@ class Plain_Mixing : public Mixing this->mixing_beta = mixing_beta; this->data_ndim = 1; this->coef = std::vector(1, 1.0); - } virtual ~Plain_Mixing() override{}; + + /** + * @brief reset mixing + * + */ virtual void reset() override { return; } + + /** + * @brief + * + * @param mdata store information of this iterative step + * @param data_in x_in + * @param data_out x_out = f(x_in) + * @param screen pointer to the screen function for Ker-Ker mixing + * @param need_calcoef whether need to calculate the coef + * + */ virtual void push_data(Mixing_Data& mdata, const double* data_in, const double* data_out, @@ -42,6 +57,13 @@ class Plain_Mixing : public Mixing { this->tem_push_data(mdata, data_in, data_out, screen, need_calcoef); }; + + /** + * @brief calculate coeficients for mixing + * + * @param mdata Mixing_Data + * @param inner_product pointer to the inner dot function + */ virtual void cal_coef(const Mixing_Data& mdata, std::function inner_product) override { return; @@ -53,6 +75,16 @@ class Plain_Mixing : public Mixing } private: + /** + * @brief + * + * @param mdata store information of this iterative step + * @param data_in x_in + * @param data_out x_out = f(x_in) + * @param screen pointer to the screen function for Ker-Ker mixing + * @param need_calcoef whether need to calculate the coef + * + */ template void tem_push_data(Mixing_Data& mdata, const FPTYPE* data_in, @@ -63,7 +95,7 @@ class Plain_Mixing : public Mixing const size_t length = mdata.length; std::vector F_tmp(length); #ifdef _OPENMP -#pragma omp parallel for schedule(static, 4096/sizeof(FPTYPE)) +#pragma omp parallel for schedule(static, 4096 / sizeof(FPTYPE)) #endif for (int i = 0; i < length; ++i) { @@ -77,7 +109,7 @@ class Plain_Mixing : public Mixing // container::Tensor data = data_in + mixing_beta * F; std::vector data(length); #ifdef _OPENMP -#pragma omp parallel for schedule(static, 4096/sizeof(FPTYPE)) +#pragma omp parallel for schedule(static, 4096 / sizeof(FPTYPE)) #endif for (int i = 0; i < length; ++i) { diff --git a/source/module_base/module_mixing/pulay_mixing.h b/source/module_base/module_mixing/pulay_mixing.h index 9b58be4633..b5ca6544ab 100644 --- a/source/module_base/module_mixing/pulay_mixing.h +++ b/source/module_base/module_mixing/pulay_mixing.h @@ -16,7 +16,7 @@ namespace Base_Mixing * F = n_out - n_in * alpha{ij} = * beta{ij} = inv(alpha){ij} - * coef{i} = \sum_j beta{ij} / \sum_k \sum_j beta{kj} + * coef{i} = \sum_j beta{ij} / \sum_k \sum_j beta{kj} * mixing_data{i} = n_in{i} + mixing_beta*F{i} * n{m+1} = \sum_n coef{i} * mixing_data{i} */ @@ -33,14 +33,29 @@ class Pulay_Mixing : public Mixing } virtual ~Pulay_Mixing() override { - if (F != nullptr) free(F); + if (F != nullptr) + free(F); } + /** + * @brief reset mixing + * + */ virtual void reset() override { this->start_F = 0; this->address = nullptr; } + /** + * @brief + * + * @param mdata store information of this iterative step + * @param data_in x_in + * @param data_out x_out = f(x_in) + * @param screen pointer to the screen function for Ker-Ker mixing + * @param need_calcoef whether need to calculate the coef + * + */ virtual void push_data(Mixing_Data& mdata, const double* data_in, const double* data_out, @@ -57,6 +72,13 @@ class Pulay_Mixing : public Mixing { this->tem_push_data(mdata, data_in, data_out, screen, need_calcoef); }; + + /** + * @brief calculate coeficients for mixing + * + * @param mdata Mixing_Data + * @param inner_product pointer to the inner dot function + */ virtual void cal_coef(const Mixing_Data& mdata, std::function inner_product) override { tem_cal_coef(mdata, inner_product); @@ -68,6 +90,16 @@ class Pulay_Mixing : public Mixing } private: + /** + * @brief + * + * @param mdata store information of this iterative step + * @param data_in x_in + * @param data_out x_out = f(x_in) + * @param screen pointer to the screen function for Ker-Ker mixing + * @param need_calcoef whether need to calculate the coef + * + */ template void tem_push_data(Mixing_Data& mdata, const FPTYPE* data_in, @@ -79,7 +111,7 @@ class Pulay_Mixing : public Mixing std::vector F_tmp(length); #ifdef _OPENMP -#pragma omp parallel for schedule(static, 4096/sizeof(FPTYPE)) +#pragma omp parallel for schedule(static, 4096 / sizeof(FPTYPE)) #endif for (int i = 0; i < length; ++i) { @@ -93,7 +125,7 @@ class Pulay_Mixing : public Mixing // container::Tensor data = data_in + mixing_beta * F; std::vector data(length); #ifdef _OPENMP -#pragma omp parallel for schedule(static, 4096/sizeof(FPTYPE)) +#pragma omp parallel for schedule(static, 4096 / sizeof(FPTYPE)) #endif for (int i = 0; i < length; ++i) { @@ -120,9 +152,9 @@ class Pulay_Mixing : public Mixing F = malloc(sizeof(FPTYPE) * length * mixing_ndim); FP_F = static_cast(F); #ifdef _OPENMP -#pragma omp parallel for schedule(static, 4096/sizeof(FPTYPE)) +#pragma omp parallel for schedule(static, 4096 / sizeof(FPTYPE)) #endif - for(int i = 0 ; i < length; ++i) + for (int i = 0; i < length; ++i) { FP_F[i] = F_tmp[i]; } @@ -132,15 +164,21 @@ class Pulay_Mixing : public Mixing start_F = (this->start_F + 1) % this->mixing_ndim; FPTYPE* FP_startF = FP_F + start_F * length; #ifdef _OPENMP -#pragma omp parallel for schedule(static, 4096/sizeof(FPTYPE)) +#pragma omp parallel for schedule(static, 4096 / sizeof(FPTYPE)) #endif - for(int i = 0 ; i < length; ++i) + for (int i = 0; i < length; ++i) { FP_startF[i] = F_tmp[i]; } } }; + /** + * @brief calculate coeficients for mixing + * + * @param mdata Mixing_Data + * @param inner_product pointer to the inner dot function + */ template void tem_cal_coef(const Mixing_Data& mdata, std::function inner_product) { @@ -157,7 +195,7 @@ class Pulay_Mixing : public Mixing { const int ndim_use = mdata.ndim_use; ModuleBase::matrix beta_tmp(ndim_use, ndim_use); - //beta(i, j) = + // beta(i, j) = for (int i = 0; i < ndim_use; ++i) { FPTYPE* Fi = FP_F + i * length; @@ -197,7 +235,7 @@ class Pulay_Mixing : public Mixing } } - // coef{i} = \sum_j beta{ij} / \sum_k \sum_j beta{kj} + // coef{i} = \sum_j beta{ij} / \sum_k \sum_j beta{kj} double sum_beta = 0.; for (int i = 0; i < ndim_use; ++i) { @@ -211,7 +249,7 @@ class Pulay_Mixing : public Mixing coef[i] = 0.; for (int j = 0; j < ndim_use; ++j) { - coef[i] += beta_tmp(i,j); + coef[i] += beta_tmp(i, j); } coef[i] /= sum_beta; } @@ -220,7 +258,7 @@ class Pulay_Mixing : public Mixing } else { - beta(0,0) = inner_product(FP_F, FP_F); + beta(0, 0) = inner_product(FP_F, FP_F); coef[0] = 1.0; } @@ -238,5 +276,5 @@ class Pulay_Mixing : public Mixing // start index for F int start_F = 0; }; -} +} // namespace Base_Mixing #endif \ No newline at end of file From 2d82e3a9bbcfb549656d003bacbcf5b965812d6e Mon Sep 17 00:00:00 2001 From: Qianruipku Date: Mon, 9 Oct 2023 15:02:57 +0800 Subject: [PATCH 33/33] add global variable for mixing --- source/module_base/global_variable.cpp | 7 +++++++ source/module_base/global_variable.h | 7 +++++++ source/module_esolver/esolver_ks.cpp | 14 +++++++------- source/module_io/input_conv.cpp | 7 +++++++ 4 files changed, 28 insertions(+), 7 deletions(-) diff --git a/source/module_base/global_variable.cpp b/source/module_base/global_variable.cpp index d8745106b2..a857eb3968 100644 --- a/source/module_base/global_variable.cpp +++ b/source/module_base/global_variable.cpp @@ -242,6 +242,13 @@ int of_full_pw_dim = 0; bool of_read_kernel = false; std::string of_kernel_file = "WTkernel.txt"; +// mixing parameters +std::string MIXING_MODE = "broyden"; +double MIXING_BETA = 0.7; +int MIXING_NDIM = 8; +double MIXING_GG0 = 0.0; +bool MIXING_TAU = 0; + //========================================================== // device flags added by denghui //========================================================== diff --git a/source/module_base/global_variable.h b/source/module_base/global_variable.h index 83f2db967e..66465532ba 100644 --- a/source/module_base/global_variable.h +++ b/source/module_base/global_variable.h @@ -270,6 +270,13 @@ extern int of_full_pw_dim; // If of_full_pw = 1, the dimention of FFT will be t extern bool of_read_kernel; // If set to 1, the kernel of WT KEDF will be filled from file of_kernel_file, not from formula. Only usable for WT KEDF. extern std::string of_kernel_file; // The name of WT kernel file. +// mixing parameters +extern std::string MIXING_MODE; +extern double MIXING_BETA; +extern int MIXING_NDIM; +extern double MIXING_GG0; +extern bool MIXING_TAU; + //========================================================== // device flags added by denghui //========================================================== diff --git a/source/module_esolver/esolver_ks.cpp b/source/module_esolver/esolver_ks.cpp index fb06e5bb63..a687d36aeb 100644 --- a/source/module_esolver/esolver_ks.cpp +++ b/source/module_esolver/esolver_ks.cpp @@ -72,17 +72,17 @@ namespace ModuleESolver ESolver_FP::Init(inp,ucell); //------------------Charge Mixing------------------ - p_chgmix->set_mixing(INPUT.mixing_mode, - INPUT.mixing_beta, - INPUT.mixing_ndim, - INPUT.mixing_gg0, - INPUT.mixing_tau); + p_chgmix->set_mixing(GlobalV::MIXING_MODE, + GlobalV::MIXING_BETA, + GlobalV::MIXING_NDIM, + GlobalV::MIXING_GG0, + GlobalV::MIXING_TAU); // using bandgap to auto set mixing_beta - if (std::abs(INPUT.mixing_beta + 10.0) < 1e-6) + if (std::abs(GlobalV::MIXING_BETA + 10.0) < 1e-6) { p_chgmix->need_auto_set(); } - else if (INPUT.mixing_beta > 1.0 || INPUT.mixing_beta < 0.0) + else if (GlobalV::MIXING_BETA > 1.0 || GlobalV::MIXING_BETA < 0.0) { ModuleBase::WARNING("INPUT", "You'd better set mixing_beta to [0.0, 1.0]!"); } diff --git a/source/module_io/input_conv.cpp b/source/module_io/input_conv.cpp index fa9eec3be7..4f584fb794 100644 --- a/source/module_io/input_conv.cpp +++ b/source/module_io/input_conv.cpp @@ -718,6 +718,13 @@ void Input_Conv::Convert(void) GlobalV::of_read_kernel = INPUT.of_read_kernel; GlobalV::of_kernel_file = INPUT.of_kernel_file; + // mixing parameters + GlobalV::MIXING_MODE = INPUT.mixing_mode; + GlobalV::MIXING_BETA = INPUT.mixing_beta; + GlobalV::MIXING_NDIM = INPUT.mixing_ndim; + GlobalV::MIXING_GG0 = INPUT.mixing_gg0; + GlobalV::MIXING_TAU = INPUT.mixing_tau; + ModuleBase::timer::tick("Input_Conv", "Convert"); return; }