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5 files changed

+38
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lines changed

‎abaInstall_HZWpara.sh‎

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Original file line numberDiff line numberDiff line change
@@ -4,6 +4,6 @@ rm -rf build
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cmake -B build -DCMAKE_INSTALL_PREFIX=/public1/home/t6s000394/jghan/software/abacus-develop/rdmft-abacus/ -DCMAKE_CXX_COMPILER=icpx -DMPI_CXX_COMPILER=mpiicpc -DELPA_DIR=/public1/home/t6s000394/jghan/software/elpa-2021.11/ -DLibxc_DIR=/public1/home/t6s000394/jghan/software/libxc/ -DLIBRI_DIR=/public1/home/t6s000394/jghan/software/LibRI -DLIBCOMM_DIR=/public1/home/t6s000394/jghan/software/LibComm -DCEREAL_INCLUDE_DIR=/public1/home/t6s000394/jghan/software/cereal/cereal-1.3.2/include
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#cmake --build build -j 52 2>job.err
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cmake --build build -j 8
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cmake --build build -j 16
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cmake --install build

‎source/module_rdmft/cal_V_rdmft.cpp‎

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@@ -4,23 +4,40 @@
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//==========================================================
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#include "rdmft.h"
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#include "module_rdmft/rdmft_tools.h"
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8-
// #ifdef __EXX
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// #include "module_ri/RI_2D_Comm.h"
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// #include "module_ri/Exx_LRI.h"
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// #endif
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// #include "module_hamilt_general/operator.h"
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// #include "module_hamilt_lcao/module_hcontainer/hcontainer.h"
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// #include "module_hamilt_lcao/hamilt_lcaodft/operator_lcao/operator_lcao.h"
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// #include "module_hamilt_lcao/hamilt_lcaodft/operator_lcao/op_exx_lcao.h"
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// #include "module_hamilt_lcao/hamilt_lcaodft/operator_lcao/ekinetic_new.h"
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// #include "module_hamilt_lcao/hamilt_lcaodft/operator_lcao/nonlocal_new.h"
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// #include "module_hamilt_lcao/hamilt_lcaodft/operator_lcao/veff_lcao.h"
9+
#include "module_psi/psi.h"
10+
#include "module_elecstate/module_dm/cal_dm_psi.h"
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namespace rdmft
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{
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template <typename TK, typename TR>
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void RDMFT<TK, TR>::get_DM_XC(std::vector< std::vector<TK> >& DM_XC)
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{
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// get wk_funEta_wfc = wk*g(eta)*conj(wfc)
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psi::Psi<TK> wk_funEta_wfc(wfc);
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conj_psi(wk_funEta_wfc);
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occNum_MulPsi(ParaV, wk_fun_occNum, wk_funEta_wfc, 0);
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// get the special DM_XC used in constructing V_exx_XC
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for(int ik=0; ik<wfc.get_nk(); ++ik)
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{
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// after this, be careful with wfc.get_pointer(), we can use &wfc(ik,inbn,inbs) instead
29+
wfc.fix_k(ik);
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wk_funEta_wfc.fix_k(ik);
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TK* DM_Kpointer = DM_XC[ik].data();
32+
#ifdef __MPI
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elecstate::psiMulPsiMpi(wk_funEta_wfc, wfc, DM_Kpointer, ParaV->desc_wfc, ParaV->desc);
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#else
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elecstate::psiMulPsi(wk_funEta_wfc, wfc, DM_Kpointer);
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#endif
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}
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}
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template <typename TK, typename TR>
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void RDMFT<TK, TR>::cal_V_TV()
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{
@@ -315,22 +332,8 @@ void RDMFT<TK, TR>::cal_V_XC()
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template class RDMFT<double, double>;
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template class RDMFT<std::complex<double>, double>;
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template class RDMFT<std::complex<double>, std::complex<double>>;
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}

‎source/module_rdmft/rdmft.cpp‎

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Original file line numberDiff line numberDiff line change
@@ -8,7 +8,7 @@
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#include "module_base/blas_connector.h"
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#include "module_base/scalapack_connector.h"
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#include "module_base/timer.h"
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#include "module_psi/psi.h"
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// #include "module_psi/psi.h"
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#include "module_hamilt_pw/hamilt_pwdft/global.h"
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// #include "module_elecstate/module_dm/cal_dm_psi.h"
@@ -209,30 +209,6 @@ void RDMFT<TK, TR>::init(Gint_Gamma& GG_in, Gint_k& GK_in, Parallel_Orbitals& Pa
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}
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212-
template <typename TK, typename TR>
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void RDMFT<TK, TR>::get_DM_XC(std::vector< std::vector<TK> >& DM_XC)
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{
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// get wk_funEta_wfc = wk*g(eta)*conj(wfc)
216-
psi::Psi<TK> wk_funEta_wfc(wfc);
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conj_psi(wk_funEta_wfc);
218-
occNum_MulPsi(ParaV, wk_fun_occNum, wk_funEta_wfc, 0);
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220-
// get the special DM_XC used in constructing V_exx_XC
221-
for(int ik=0; ik<wfc.get_nk(); ++ik)
222-
{
223-
// after this, be careful with wfc.get_pointer(), we can use &wfc(ik,inbn,inbs) instead
224-
wfc.fix_k(ik);
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wk_funEta_wfc.fix_k(ik);
226-
TK* DM_Kpointer = DM_XC[ik].data();
227-
#ifdef __MPI
228-
elecstate::psiMulPsiMpi(wk_funEta_wfc, wfc, DM_Kpointer, ParaV->desc_wfc, ParaV->desc);
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#else
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elecstate::psiMulPsi(wk_funEta_wfc, wfc, DM_Kpointer);
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#endif
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}
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}
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template <typename TK, typename TR>
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void RDMFT<TK, TR>::cal_Hk_Hpsi()
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{

‎source/module_rdmft/rdmft.h‎

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Original file line numberDiff line numberDiff line change
@@ -9,6 +9,7 @@
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#include "module_parameter/parameter.h"
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#include "module_psi/psi.h"
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#include "module_base/matrix.h"
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#include "module_cell/module_neighbor/sltk_grid_driver.h"
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#include "module_cell/unitcell.h"

‎source/module_rdmft/update_state_rdmft.cpp‎

Lines changed: 4 additions & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -4,6 +4,7 @@
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//==========================================================
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#include "rdmft.h"
7+
#include "module_rdmft/rdmft_tools.h"
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#include "module_elecstate/module_dm/cal_dm_psi.h"
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#include "module_elecstate/module_dm/density_matrix.h"
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#include "module_elecstate/module_charge/symmetry_rho.h"
@@ -189,7 +190,9 @@ void RDMFT<TK, TR>::update_occNumber(const ModuleBase::matrix& occ_number_in)
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template class RDMFT<double, double>;
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template class RDMFT<std::complex<double>, double>;
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template class RDMFT<std::complex<double>, std::complex<double>>;
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}
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