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JGHan7JGHan7
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add '#ifdef __MPI', delete run_rdmft() and so on
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8 files changed

+74
-61
lines changed

8 files changed

+74
-61
lines changed

‎abaInstall_HZWpara.sh‎

Lines changed: 2 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -1,7 +1,7 @@
11
rm -rf build
22

3-
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/ -DLIBCOMM_DIR=/public1/home/t6s000394/jghan/software/LibComm -DCEREAL_INCLUDE_DIR=/public1/home/t6s000394/jghan/software/cereal/cereal-1.3.2/include
4-
#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
3+
#cmake -B build -DCMAKE_INSTALL_PREFIX=/public1/home/t6s000394/jghan/software/abacus-develop/rdmft-abacus/ -DCMAKE_CXX_COMPILER=icpx -DELPA_DIR=/public1/home/t6s000394/jghan/software/elpa-2021.11/ -DLIBCOMM_DIR=/public1/home/t6s000394/jghan/software/LibComm -DCEREAL_INCLUDE_DIR=/public1/home/t6s000394/jghan/software/cereal/cereal-1.3.2/include
4+
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
55

66
#cmake --build build -j 52 2>job.err
77
cmake --build build -j 52

‎source/Makefile.Objects‎

Lines changed: 6 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -72,6 +72,7 @@ VPATH=./src_global:\
7272
./module_lr/operator_casida:\
7373
./module_lr/potentials:\
7474
./module_lr/utils:\
75+
./module_rdmft:\
7576
./\
7677

7778
OBJS_ABACUS_PW=${OBJS_MAIN}\
@@ -113,6 +114,7 @@ ${OBJS_DELTASPIN}\
113114
${OBJS_TENSOR}\
114115
${OBJS_HSOLVER_PEXSI}\
115116
${OBJS_LR}\
117+
${OBJS_RDMFT}\
116118

117119
OBJS_MAIN=main.o\
118120
driver.o\
@@ -731,3 +733,7 @@ OBJS_TENSOR=tensor.o\
731733
lr_spectrum.o\
732734
hamilt_casida.o\
733735
esolver_lrtd_lcao.o\
736+
737+
OBJS_RDMFT=rdmft.o\
738+
rdmft_tools.o\
739+
rdmft_test.o\

‎source/module_esolver/esolver_ks_lcao.cpp‎

Lines changed: 15 additions & 15 deletions
Original file line numberDiff line numberDiff line change
@@ -955,9 +955,7 @@ void ESolver_KS_LCAO<TK, TR>::iter_finish(int& iter)
955955
// 2.5) determine whether rdmft needs to get the initial value, added by jghan, 2024-10-25
956956
bool one_step_exx = false;
957957
bool get_init_value_rdmft = false;
958-
// the case without hybrid functionals
959-
if( iter == 1 ) get_init_value_rdmft = true;
960-
958+
if( iter == 1 ) get_init_value_rdmft = true; // the case without hybrid functionals
961959
#ifdef __EXX
962960
if( GlobalC::exx_info.info_global.cal_exx )
963961
{
@@ -1136,14 +1134,16 @@ void ESolver_KS_LCAO<TK, TR>::iter_finish(int& iter)
11361134
for(int inb=0; inb < occ_number_ks.nc; ++inb) occ_number_ks(ik, inb) /= this->kv.wk[ik];
11371135
}
11381136

1139-
this->update_elec_rdmft(occ_number_ks, *(this->psi));
1137+
// this->update_elec_rdmft(occ_number_ks, *(this->psi));
1138+
this->rdmft_solver.update_elec(occ_number_ks, *(this->psi));
11401139

11411140
//initialize the gradients of Etotal on occupation numbers and wfc, and set all elements to 0.
11421141
ModuleBase::matrix dE_dOccNum(this->pelec->wg.nr, this->pelec->wg.nc, true);
11431142
psi::Psi<TK> dE_dWfc(this->psi->get_nk(), this->psi->get_nbands(), this->psi->get_nbasis());
11441143
dE_dWfc.zero_out();
11451144

1146-
double Etotal_RDMFT = this->run_rdmft(dE_dOccNum, dE_dWfc);
1145+
// double Etotal_RDMFT = this->run_rdmft(dE_dOccNum, dE_dWfc);
1146+
double Etotal_RDMFT = this->rdmft_solver.run(dE_dOccNum, dE_dWfc);
11471147

11481148
ModuleBase::timer::tick("RDMFT", "E & Egradient");
11491149

@@ -1394,17 +1394,17 @@ void ESolver_KS_LCAO<TK, TR>::after_scf(const int istep)
13941394
}
13951395

13961396

1397-
template <typename TK, typename TR>
1398-
double ESolver_KS_LCAO<TK, TR>::run_rdmft(ModuleBase::matrix& E_gradient_occNum, psi::Psi<TK>& E_gradient_wfc)
1399-
{
1400-
return this->rdmft_solver.run(E_gradient_occNum, E_gradient_wfc);
1401-
}
1397+
// template <typename TK, typename TR>
1398+
// double ESolver_KS_LCAO<TK, TR>::run_rdmft(ModuleBase::matrix& E_gradient_occNum, psi::Psi<TK>& E_gradient_wfc)
1399+
// {
1400+
// return this->rdmft_solver.run(E_gradient_occNum, E_gradient_wfc);
1401+
// }
14021402

1403-
template <typename TK, typename TR>
1404-
void ESolver_KS_LCAO<TK, TR>::update_elec_rdmft(const ModuleBase::matrix& occ_number_in, const psi::Psi<TK>& wfc_in)
1405-
{
1406-
this->rdmft_solver.update_elec(occ_number_in, wfc_in);
1407-
}
1403+
// template <typename TK, typename TR>
1404+
// void ESolver_KS_LCAO<TK, TR>::update_elec_rdmft(const ModuleBase::matrix& occ_number_in, const psi::Psi<TK>& wfc_in)
1405+
// {
1406+
// this->rdmft_solver.update_elec(occ_number_in, wfc_in);
1407+
// }
14081408

14091409

14101410
//------------------------------------------------------------------------------

‎source/module_esolver/esolver_ks_lcao.h‎

Lines changed: 3 additions & 3 deletions
Original file line numberDiff line numberDiff line change
@@ -48,9 +48,9 @@ class ESolver_KS_LCAO : public ESolver_KS<TK> {
4848

4949
void cal_mag(const int istep, const bool print = false);
5050

51-
double run_rdmft(ModuleBase::matrix& E_gradient_occNum, psi::Psi<TK>& E_gradient_wfc); // added by jghan for rdmft calculation, 2024-03-16
51+
// double run_rdmft(ModuleBase::matrix& E_gradient_occNum, psi::Psi<TK>& E_gradient_wfc); // added by jghan for rdmft calculation, 2024-03-16
5252

53-
void update_elec_rdmft(const ModuleBase::matrix& occ_number_in, const psi::Psi<TK>& wfc_in); // added by jghan for rdmft calculation, 2024-03-16
53+
// void update_elec_rdmft(const ModuleBase::matrix& occ_number_in, const psi::Psi<TK>& wfc_in); // added by jghan for rdmft calculation, 2024-03-16
5454

5555
protected:
5656
virtual void before_scf(const int istep) override;
@@ -85,7 +85,7 @@ class ESolver_KS_LCAO : public ESolver_KS<TK> {
8585

8686
TwoCenterBundle two_center_bundle_;
8787

88-
rdmft::RDMFT<TK, TR> rdmft_solver; // added by jghan for rdmft calculation
88+
rdmft::RDMFT<TK, TR> rdmft_solver; // added by jghan for rdmft calculation, 2024-03-16
8989

9090
// temporary introduced during removing GlobalC::ORB
9191
LCAO_Orbitals orb_;

‎source/module_rdmft/rdmft.cpp‎

Lines changed: 27 additions & 23 deletions
Original file line numberDiff line numberDiff line change
@@ -117,8 +117,9 @@ void RDMFT<TK, TR>::init(Gint_Gamma& GG_in, Gint_k& GK_in, Parallel_Orbitals& Pa
117117
// para_Eij.blacs_ctxt = ParaV->blacs_ctxt;
118118
// para_Eij.set_local2global( GlobalV::NBANDS, GlobalV::NBANDS, ofs_running, ofs_warning );
119119
// para_Eij.set_desc( GlobalV::NBANDS, GlobalV::NBANDS, para_Eij.get_row_size(), false );
120-
120+
#ifdef __MPI
121121
para_Eij.set(nbands_total, nbands_total, ParaV->nb, ParaV->blacs_ctxt); // maybe in default, PARAM.inp.nb2d = 0, can't be used
122+
#endif
122123
// para_Eij.init(nbands_total, nbands_total, PARAM.inp.nb2d, MPI_COMM_WORLD);
123124
// // learn from "module_hamilt_lcao/hamilt_lcaodft/LCAO_init_basis.cpp"
124125

@@ -892,29 +893,33 @@ void RDMFT<TK, TR>::cal_Energy(const int cal_type)
892893
// }
893894
}
894895

895-
// print results
896-
std::cout << "\n\nfrom class RDMFT: \nXC_fun: " << XC_func_rdmft << std::endl;
896+
// // print results
897+
// std::cout << "\n\nfrom class RDMFT: \nXC_fun: " << XC_func_rdmft << std::endl;
898+
// #ifdef __EXX
899+
// if( GlobalC::exx_info.info_global.cal_exx ) std::cout << "alpha_power: " << alpha_power << std::endl;
900+
// #endif
901+
// std::cout << std::fixed << std::setprecision(10)
902+
// << "******\nE(TV + Hartree + XC) by RDMFT: " << E_RDMFT[3]
903+
// << "\n\nE_TV_RDMFT: " << E_RDMFT[0]
904+
// << "\nE_hartree_RDMFT: " << E_RDMFT[1]
905+
// << "\nExc_" << XC_func_rdmft << "_RDMFT: " << E_RDMFT[2]
906+
// << "\nE_Ewald: " << E_Ewald
907+
// << "\nE_entropy(-TS): " << E_entropy
908+
// << "\nE_descf: " << E_descf
909+
// << "\n\nEtotal_RDMFT: " << Etotal
910+
// << "\n\nExc_ksdft: " << E_xc_KS
911+
// << "\nE_exx_ksdft: " << E_exx_KS
912+
// <<"\n******\n\n" << std::endl;
913+
914+
// std::cout << "\netxc: " << etxc << "\nvtxc: " << vtxc << "\n";
915+
// std::cout << "\nE_deband_KS: " << E_deband_KS << "\nE_deband_harris_KS: " << E_deband_harris_KS << "\n\n" << std::endl;
916+
917+
if( PARAM.inp.ab_initio_type == "rdmft" )
918+
{
919+
GlobalV::ofs_running << "\n\nfrom class RDMFT: \nXC_fun: " << XC_func_rdmft << std::endl;
897920
#ifdef __EXX
898-
if( GlobalC::exx_info.info_global.cal_exx ) std::cout << "alpha_power: " << alpha_power << std::endl;
921+
if( GlobalC::exx_info.info_global.cal_exx ) GlobalV::ofs_running << "alpha_power: " << alpha_power << std::endl;
899922
#endif
900-
std::cout << std::fixed << std::setprecision(10)
901-
<< "******\nE(TV + Hartree + XC) by RDMFT: " << E_RDMFT[3]
902-
<< "\n\nE_TV_RDMFT: " << E_RDMFT[0]
903-
<< "\nE_hartree_RDMFT: " << E_RDMFT[1]
904-
<< "\nExc_" << XC_func_rdmft << "_RDMFT: " << E_RDMFT[2]
905-
<< "\nE_Ewald: " << E_Ewald
906-
<< "\nE_entropy(-TS): " << E_entropy
907-
<< "\nE_descf: " << E_descf
908-
<< "\n\nEtotal_RDMFT: " << Etotal
909-
<< "\n\nExc_ksdft: " << E_xc_KS
910-
<< "\nE_exx_ksdft: " << E_exx_KS
911-
<<"\n******\n\n" << std::endl;
912-
913-
std::cout << "\netxc: " << etxc << "\nvtxc: " << vtxc << "\n";
914-
std::cout << "\nE_deband_KS: " << E_deband_KS << "\nE_deband_harris_KS: " << E_deband_harris_KS << "\n\n" << std::endl;
915-
916-
if( 1 )
917-
{
918923
// GlobalV::ofs_running << std::setprecision(12);
919924
// GlobalV::ofs_running << std::setiosflags(std::ios::right);
920925
GlobalV::ofs_running << std::fixed << std::setprecision(10)
@@ -930,7 +935,6 @@ void RDMFT<TK, TR>::cal_Energy(const int cal_type)
930935
<< "\nE_exx_ksdft: " << E_exx_KS
931936
<<"\n******\n" << std::endl;
932937
}
933-
934938
std::cout << std::defaultfloat;
935939

936940
}

‎source/module_rdmft/rdmft.h‎

Lines changed: 3 additions & 8 deletions
Original file line numberDiff line numberDiff line change
@@ -204,9 +204,6 @@ class RDMFT
204204
// // update occ_number for optimization algorithms that depend on Hamilton
205205
// void update_wg(const ModuleBase::matrix& wg_in);
206206

207-
// get the total Hamilton in k-space
208-
void cal_Hk_Hpsi();
209-
210207
// do all calculation after update occNum&wfc, get Etotal and the gradient of energy with respect to the occNum&wfc
211208
double run(ModuleBase::matrix& E_gradient_occNum, psi::Psi<TK>&E_gradient_wfc);
212209

@@ -231,16 +228,14 @@ class RDMFT
231228

232229

233230
private:
231+
232+
// get the total Hamilton in k-space
233+
void cal_Hk_Hpsi();
234234

235235
void update_charge();
236236

237237

238238

239-
240-
241-
242-
243-
244239
};
245240

246241

‎source/module_rdmft/rdmft_tools.cpp‎

Lines changed: 7 additions & 3 deletions
Original file line numberDiff line numberDiff line change
@@ -60,12 +60,14 @@ void HkPsi<double>(const Parallel_Orbitals* ParaV, const double& HK, const doubl
6060
const char N_char = 'N';
6161
const char C_char = 'C';
6262

63+
#ifdef __MPI
6364
const int nbasis = ParaV->desc[2];
6465
const int nbands = ParaV->desc_wfc[3];
6566

6667
//because wfc(bands, basis'), H(basis, basis'), we do wfc*H^T(in the perspective of cpp, not in fortran). And get H_wfc(bands, basis) is correct.
6768
pdgemm_( &C_char, &N_char, &nbasis, &nbands, &nbasis, &one_double, &HK, &one_int, &one_int, ParaV->desc,
6869
&wfc, &one_int, &one_int, ParaV->desc_wfc, &zero_double, &H_wfc, &one_int, &one_int, ParaV->desc_wfc );
70+
#endif
6971

7072
}
7173

@@ -80,14 +82,16 @@ void psiDotPsi<double>(const Parallel_Orbitals* ParaV, const Parallel_2D& para_E
8082
const char N_char = 'N';
8183
const char T_char = 'T';
8284

83-
const int nbasis = ParaV->desc[2];
84-
const int nbands = ParaV->desc_wfc[3];
85-
8685
const int nrow_bands = para_Eij_in.get_row_size();
8786
const int ncol_bands = para_Eij_in.get_col_size();
8887

88+
#ifdef __MPI
89+
const int nbasis = ParaV->desc[2];
90+
const int nbands = ParaV->desc_wfc[3];
91+
8992
pdgemm_( &T_char, &N_char, &nbands, &nbands, &nbasis, &one_double, &wfc, &one_int, &one_int, ParaV->desc_wfc,
9093
&H_wfc, &one_int, &one_int, ParaV->desc_wfc, &zero_double, &Dmn[0], &one_int, &one_int, para_Eij_in.desc );
94+
#endif
9195

9296
for(int i=0; i<nrow_bands; ++i)
9397
{

‎source/module_rdmft/rdmft_tools.h‎

Lines changed: 11 additions & 7 deletions
Original file line numberDiff line numberDiff line change
@@ -136,12 +136,14 @@ void HkPsi(const Parallel_Orbitals* ParaV, const TK& HK, const TK& wfc, TK& H_wf
136136
const char N_char = 'N';
137137
const char C_char = 'C'; // Using 'C' is consistent with the formula
138138

139+
#ifdef __MPI
139140
const int nbasis = ParaV->desc[2];
140141
const int nbands = ParaV->desc_wfc[3];
141142

142143
//because wfc(bands, basis'), H(basis, basis'), we do wfc*H^T(in the perspective of cpp, not in fortran). And get H_wfc(bands, basis) is correct.
143144
pzgemm_( &C_char, &N_char, &nbasis, &nbands, &nbasis, &one_complex, &HK, &one_int, &one_int, ParaV->desc,
144145
&wfc, &one_int, &one_int, ParaV->desc_wfc, &zero_complex, &H_wfc, &one_int, &one_int, ParaV->desc_wfc );
146+
#endif
145147
}
146148

147149

@@ -158,14 +160,16 @@ void psiDotPsi(const Parallel_Orbitals* ParaV, const Parallel_2D& para_Eij_in, c
158160
const char N_char = 'N';
159161
const char C_char = 'C';
160162

161-
const int nbasis = ParaV->desc[2];
162-
const int nbands = ParaV->desc_wfc[3];
163-
164163
const int nrow_bands = para_Eij_in.get_row_size();
165164
const int ncol_bands = para_Eij_in.get_col_size();
166165

166+
#ifdef __MPI
167+
const int nbasis = ParaV->desc[2];
168+
const int nbands = ParaV->desc_wfc[3];
169+
167170
pzgemm_( &C_char, &N_char, &nbands, &nbands, &nbasis, &one_complex, &wfc, &one_int, &one_int, ParaV->desc_wfc,
168171
&H_wfc, &one_int, &one_int, ParaV->desc_wfc, &zero_complex, &Dmn[0], &one_int, &one_int, para_Eij_in.desc );
172+
#endif
169173

170174
for(int i=0; i<nrow_bands; ++i)
171175
{
@@ -196,8 +200,8 @@ void occNum_MulPsi(const Parallel_Orbitals* ParaV, const ModuleBase::matrix& occ
196200
const int nbands_local = wfc.get_nbands();
197201
const int nbasis_local = wfc.get_nbasis();
198202

199-
const int nbasis = ParaV->desc[2]; // need to be deleted
200-
const int nbands = ParaV->desc_wfc[3];
203+
// const int nbasis = ParaV->desc[2]; // need to be deleted
204+
// const int nbands = ParaV->desc_wfc[3];
201205

202206
for (int ik = 0; ik < nk_local; ++ik)
203207
{
@@ -224,8 +228,8 @@ void add_psi(const Parallel_Orbitals* ParaV, const K_Vectors* kv, const ModuleBa
224228
occNum_MulPsi(ParaV, occ_number, psi_dft_XC);
225229
occNum_MulPsi(ParaV, occ_number, psi_exx_XC, 2, XC_func_rdmft, alpha);
226230

227-
const int nbasis = ParaV->desc[2];
228-
const int nbands = ParaV->desc_wfc[3];
231+
// const int nbasis = ParaV->desc[2];
232+
// const int nbands = ParaV->desc_wfc[3];
229233

230234
for(int ik=0; ik<nk; ++ik)
231235
{

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