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Fix: recover formatter in write_HS #3457

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Fix: recover formatter in write_HS #3457

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4 changes: 2 additions & 2 deletions source/module_esolver/esolver_ks_lcao.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -694,8 +694,8 @@ namespace ModuleESolver
this->p_hamilt->matrix(h_mat, s_mat);
if (hsolver::HSolverLCAO<TK>::out_mat_hs)
{
ModuleIO::save_mat(istep, h_mat.p, GlobalV::NLOCAL, bit, 1, GlobalV::out_app_flag, "H", "data-" + std::to_string(ik), *this->LOWF.ParaV, GlobalV::DRANK);
ModuleIO::save_mat(istep, s_mat.p, GlobalV::NLOCAL, bit, 1, GlobalV::out_app_flag, "S", "data-" + std::to_string(ik), *this->LOWF.ParaV, GlobalV::DRANK);
ModuleIO::save_mat(istep, h_mat.p, GlobalV::NLOCAL, bit, 1, GlobalV::out_app_flag, "H", "data-" + std::to_string(ik), *this->LOWF.ParaV, GlobalV::DRANK, GlobalV::out_ndigits);
ModuleIO::save_mat(istep, s_mat.p, GlobalV::NLOCAL, bit, 1, GlobalV::out_app_flag, "S", "data-" + std::to_string(ik), *this->LOWF.ParaV, GlobalV::DRANK, GlobalV::out_ndigits);
}
}
}
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4 changes: 2 additions & 2 deletions source/module_esolver/esolver_ks_lcao_tddft.cpp
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Expand Up @@ -260,8 +260,8 @@ void ESolver_KS_LCAO_TDDFT::updatepot(const int istep, const int iter)
this->p_hamilt->matrix(h_mat, s_mat);
if (hsolver::HSolverLCAO<std::complex<double>>::out_mat_hs)
{
ModuleIO::save_mat(istep, h_mat.p, GlobalV::NLOCAL, bit, 1, GlobalV::out_app_flag, "H", "data-" + std::to_string(ik), *this->LOWF.ParaV, GlobalV::DRANK);
ModuleIO::save_mat(istep, h_mat.p, GlobalV::NLOCAL, bit, 1, GlobalV::out_app_flag, "S", "data-" + std::to_string(ik), *this->LOWF.ParaV, GlobalV::DRANK);
ModuleIO::save_mat(istep, h_mat.p, GlobalV::NLOCAL, bit, 1, GlobalV::out_app_flag, "H", "data-" + std::to_string(ik), *this->LOWF.ParaV, GlobalV::DRANK, GlobalV::out_ndigits);
ModuleIO::save_mat(istep, h_mat.p, GlobalV::NLOCAL, bit, 1, GlobalV::out_app_flag, "S", "data-" + std::to_string(ik), *this->LOWF.ParaV, GlobalV::DRANK, GlobalV::out_ndigits);
}
}
}
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4 changes: 2 additions & 2 deletions source/module_hamilt_lcao/hamilt_lcaodft/FORCE_gamma.cpp
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Expand Up @@ -210,8 +210,8 @@ void Force_LCAO_gamma::allocate_gamma(const Parallel_Orbitals& pv)
this->UHM->genH
.build_ST_new('S', cal_deri, GlobalC::ucell, this->UHM->genH.LM->Sloc.data(), INPUT.cal_syns, INPUT.dmax);
bool bit = false; // LiuXh, 2017-03-21
ModuleIO::save_mat(0, this->UHM->genH.LM->Hloc.data(), GlobalV::NLOCAL, bit, 0, GlobalV::out_app_flag, "H", "data-" + std::to_string(0), *this->ParaV, GlobalV::DRANK);
ModuleIO::save_mat(0, this->UHM->genH.LM->Sloc.data(), GlobalV::NLOCAL, bit, 0, GlobalV::out_app_flag, "S", "data-" + std::to_string(0), *this->ParaV, GlobalV::DRANK);
ModuleIO::save_mat(0, this->UHM->genH.LM->Hloc.data(), GlobalV::NLOCAL, bit, 0, GlobalV::out_app_flag, "H", "data-" + std::to_string(0), *this->ParaV, GlobalV::DRANK, GlobalV::out_ndigits);
ModuleIO::save_mat(0, this->UHM->genH.LM->Sloc.data(), GlobalV::NLOCAL, bit, 0, GlobalV::out_app_flag, "S", "data-" + std::to_string(0), *this->ParaV, GlobalV::DRANK, GlobalV::out_ndigits);
}

ModuleBase::timer::tick("Force_LCAO_gamma", "allocate_gamma");
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4 changes: 2 additions & 2 deletions source/module_hamilt_lcao/hamilt_lcaodft/FORCE_k.cpp
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Expand Up @@ -243,8 +243,8 @@ void Force_LCAO_k::allocate_k(const Parallel_Orbitals& pv,
this->UHM->genH.LM->zeros_HSk('S');
this->UHM->genH.LM->folding_fixedH(ik, kvec_d, 1);
bool bit = false; // LiuXh, 2017-03-21
ModuleIO::save_mat(0, this->UHM->genH.LM->Hloc2.data(), GlobalV::NLOCAL, bit, 0, GlobalV::out_app_flag, "H", "data-" + std::to_string(ik), *this->ParaV, GlobalV::DRANK);
ModuleIO::save_mat(0, this->UHM->genH.LM->Sloc2.data(), GlobalV::NLOCAL, bit, 0, GlobalV::out_app_flag, "S", "data-" + std::to_string(ik), *this->ParaV, GlobalV::DRANK);
ModuleIO::save_mat(0, this->UHM->genH.LM->Hloc2.data(), GlobalV::NLOCAL, bit, 0, GlobalV::out_app_flag, "H", "data-" + std::to_string(ik), *this->ParaV, GlobalV::DRANK, GlobalV::out_ndigits);
ModuleIO::save_mat(0, this->UHM->genH.LM->Sloc2.data(), GlobalV::NLOCAL, bit, 0, GlobalV::out_app_flag, "S", "data-" + std::to_string(ik), *this->ParaV, GlobalV::DRANK, GlobalV::out_ndigits);
}
}

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3 changes: 2 additions & 1 deletion source/module_io/write_HS.h
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Expand Up @@ -30,7 +30,8 @@ namespace ModuleIO
const std::string label,
const std::string& file_name,
const Parallel_2D& pv,
const int drank);
const int drank,
const int ndigits);

// comment out this function for not used
// void save_HSR_tr(const int current_spin, LCAO_Matrix& lm); // LiuXh add 2019-07-15
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8 changes: 6 additions & 2 deletions source/module_io/write_HS.hpp
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@@ -1,5 +1,5 @@
#include "write_HS.h"

#include "module_base/formatter_contextfmt.h"
#include "module_base/parallel_reduce.h"
#include "module_base/timer.h"
#include "module_cell/module_neighbor/sltk_grid_driver.h"
Expand Down Expand Up @@ -94,12 +94,16 @@ void ModuleIO::save_mat(const int istep,
const std::string label,
const std::string& file_name,
const Parallel_2D& pv,
const int drank)
const int drank,
const int ndigits)
{
ModuleBase::TITLE("ModuleIO", "save_mat");
ModuleBase::timer::tick("ModuleIO", "save_mat");
ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running, "Dimension of " + label + " : ", dim);

formatter::PhysicalFmt physfmt;
physfmt.adjust_formatter_flexible(ndigits, -1, true);

std::stringstream ss;

if (bit)ss << GlobalV::global_out_dir << file_name + "-" + label + "-bit";
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2 changes: 1 addition & 1 deletion source/module_io/write_Vxc.hpp
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Expand Up @@ -190,7 +190,7 @@ namespace ModuleIO
// write
ModuleIO::save_mat(-1, vxc_k_mo.data(), nbands,
false/*binary*/, true/*triangle*/, false/*append*/,
"Vxc", "k-" + std::to_string(ik), p2d, drank);
"Vxc", "k-" + std::to_string(ik), p2d, drank, GlobalV::out_ndigits);
// ======test=======
// total_energy += all_band_energy(ik, vxc_k_mo, p2d, wg);
// ======test=======
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