diff --git a/S.zip b/S.zip deleted file mode 100644 index 3331163027..0000000000 Binary files a/S.zip and /dev/null differ diff --git a/abacus_cmake.sh b/abacus_cmake.sh deleted file mode 100755 index 2d561f23e3..0000000000 --- a/abacus_cmake.sh +++ /dev/null @@ -1,20 +0,0 @@ -#!/bin/bash - -CMAKE_INSTALL_PREFIX=/public/home/hlx/zaotian/ABACUS/git-new -CMAKE_CXX_COMPILER=mpiicpc -MPI_CXX_COMPILER=mpiicpc -ELPA_DIR=/public/software/elpa/2021.11.002 -ELPA_LIBRARY=$ELPA_DIR/lib/libelpa_openmp.so -CEREAL_INCLUDE_DIR=/public/software/cereal/1.3.2/include - -cmake -B build \ --DCMAKE_CXX_COMPILER=$CMAKE_CXX_COMPILER \ --DMPI_CXX_COMPILER=$MPI_CXX_COMPILER \ --DCMAKE_INSTALL_PREFIX=$CMAKE_INSTALL_PREFIX \ --DELPA_DIR=$ELPA_DIR \ --DELPA_LIBRARY=$ELPA_LIBRARY \ --DCEREAL_INCLUDE_DIR=$CEREAL_INCLUDE_DIR \ --DDEBUG_INFO=OFF \ - -cmake --build build/ -j 20 -cmake --install build/ diff --git a/source/module_elecstate/module_dm/density_matrix.cpp b/source/module_elecstate/module_dm/density_matrix.cpp index 87ec4d3acf..b2cdc8c612 100644 --- a/source/module_elecstate/module_dm/density_matrix.cpp +++ b/source/module_elecstate/module_dm/density_matrix.cpp @@ -496,12 +496,12 @@ void DensityMatrix, double>::cal_DMR() std::cout << "ucell->lat0 " << tmp_lat0 << std::endl; std::cout << "iat1 " << iat1 << " " << "iat2 " << iat2 << std::endl;*/ } - for (int ik = 0; ik < this->_nks; ++ik) + for (int ik = 0; ik < this->_nk; ++ik) { // cal k_phase // if TK==std::complex, kphase is e^{ikR} const ModuleBase::Vector3 dR(r_index[0], r_index[1], r_index[2]); - const double arg = (this->_kv->kvec_d[ik] * dR) * ModuleBase::TWO_PI + arg_td; + const double arg = (this->_kvec_d[ik] * dR) * ModuleBase::TWO_PI + arg_td; double sinp, cosp; ModuleBase::libm::sincos(arg, &sinp, &cosp); std::complex kphase = std::complex(cosp, sinp); @@ -678,7 +678,7 @@ void DensityMatrix, double>::cal_DMR(const int ik) // cal k_phase // if TK==std::complex, kphase is e^{ikR} const ModuleBase::Vector3 dR(r_index[0], r_index[1], r_index[2]); - const double arg = (this->_kv->kvec_d[ik] * dR) * ModuleBase::TWO_PI + arg_td; + const double arg = (this->_kvec_d[ik] * dR) * ModuleBase::TWO_PI + arg_td; double sinp, cosp; ModuleBase::libm::sincos(arg, &sinp, &cosp); std::complex kphase = std::complex(cosp, sinp); diff --git a/source/module_io/read_input_item_exx_dftu.cpp b/source/module_io/read_input_item_exx_dftu.cpp index 59c3e93946..1294b9d4ac 100644 --- a/source/module_io/read_input_item_exx_dftu.cpp +++ b/source/module_io/read_input_item_exx_dftu.cpp @@ -175,6 +175,12 @@ void ReadInput::item_exx() item.annotation = "if 1, a two-step method is employed, else it will " "start with a GGA-Loop, and then Hybrid-Loop"; read_sync_bool(input.exx_separate_loop); + item.check_value = [](const Input_Item& item, const Parameter& para) { + if (para.input.esolver_type == "tddft" && para.input.exx_separate_loop > 0) + { + ModuleBase::WARNING_QUIT("ReadInput", "For RT-TDDFT with hybrid functionals, only exx_separate_loop=0 is supported"); + } + }; this->add_item(item); } { diff --git a/source/module_io/td_current_io.cpp b/source/module_io/td_current_io.cpp index 47a9c7a6b5..2a8cf5514f 100644 --- a/source/module_io/td_current_io.cpp +++ b/source/module_io/td_current_io.cpp @@ -82,7 +82,7 @@ void ModuleIO::cal_tmp_DM(elecstate::DensityMatrix, double> // cal k_phase // if TK==std::complex, kphase is e^{ikR} const ModuleBase::Vector3 dR(r_index.x, r_index.y, r_index.z); - const double arg = (DM_real.get_kv_pointer()->kvec_d[ik] * dR) * ModuleBase::TWO_PI + arg_td; + const double arg = (DM_real.get_kvec_d()[ik] * dR) * ModuleBase::TWO_PI + arg_td; double sinp, cosp; ModuleBase::libm::sincos(arg, &sinp, &cosp); std::complex kphase = std::complex(cosp, sinp);