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JGHan7JGHan7
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merge to abacus-v3.8.0 and debug is not finished
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-1485
lines changed

14 files changed

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-1485
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‎abaInstall_HZWpara.sh‎

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -1,6 +1,6 @@
11
rm -r 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/ -DLibxc_DIR=/public1/home/t6s000394/jghan/software/libxc-6.2.2/ -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 -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
44

55
cmake --build build -j 8 2>job.err
66

‎source/module_esolver/esolver_ks.cpp‎

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -624,7 +624,7 @@ void ESolver_KS<T, Device>::runner(const int istep, UnitCell& ucell)
624624
#endif //__RAPIDJSON
625625

626626
// 12.5) rdmft, add by jghan 2024-04-08/2024-10-09
627-
// if ( GlobalV::ab_initio_type == "rdmft" )
627+
// if ( PARAM.inp.ab_initio_type == "rdmft" )
628628
if ( 1 ) /////////////////////////////////////////////////////////////////////////////////////////////////////////////////////
629629
{
630630
if ( (!GlobalC::exx_info.info_global.cal_exx && iter == 1) || one_step_exx )

‎source/module_esolver/esolver_ks_lcao.cpp‎

Lines changed: 138 additions & 137 deletions
Original file line numberDiff line numberDiff line change
@@ -261,12 +261,13 @@ void ESolver_KS_LCAO<TK, TR>::before_all_runners(const Input_para& inp, UnitCell
261261
}
262262

263263
// add by jghan for rdmft calculation
264-
if( GlobalV::CALCULATION == "rdmft" || true )
264+
// if( PARAM.inp.ab_initio_type == "rdmft" )
265+
if( 1 )
265266
{
266267
// rdmft_solver.init( this->UHM.GG, this->UHM.GK, this->orb_con.ParaV, ucell, this->kv, *(this->pelec),
267268
// GlobalV::DFT_FUNCTIONAL, GlobalV::rdmft_power_alpha);
268-
rdmft_solver.init( this->UHM.GG, this->UHM.GK, this->orb_con.ParaV, ucell, this->kv, *(this->pelec),
269-
GlobalV::DFT_FUNCTIONAL, 1.0);
269+
rdmft_solver.init( this->GG, this->GK, &(this->pv), ucell, this->kv, *(this->pelec),
270+
this->orb_, PARAM.inp.dft_functional, 1.0);
270271

271272
// the initialization and necessary calculations of these quantities have been completed in init()
272273
// rdmft_solver.update_ion(ucell, LM, *(this->pw_rho), GlobalC::ppcell.vloc, this->sf.strucFac, this->LOC);
@@ -1209,149 +1210,149 @@ void ESolver_KS_LCAO<TK, TR>::after_scf(const int istep)
12091210
#endif
12101211

12111212

1212-
/******** test RDMFT *********/
1213-
1214-
// esolver_ks_lcao.h(LCAO_Matrix LM), LCAO_matrix.h(Parallel_Orbitals* ParaV)
1215-
// esolver_fp.h(elecstate::ElecState* pelec), elecstate.h(ModuleBase::matrix wg), this->pelec->wg
1216-
// esolver_fp.h(elecstate::ElecState* pelec), elecstate.h(Charge* charge), this->pelec->wg
1217-
// esolver_ks.h(psi::Psi<T>* psi)
1218-
// esolver_fp.h(K_Vectors kv), kv.kvec_d
1219-
// esolver_ks_lcao.h(Local_Orbital_Charge LOC)
1220-
// esolver_ks_lcao.h(LCAO_Hamilt UHM), LCAO_hamilt.h(Gint_Gamma GG, Gint_k GK), this->UHM.GK
1221-
// used for gamma only algorithms, Gint_Gamma GG. for k-dependent grid integration, Gint_k GK;
1222-
// esolver_fp.h(ModulePW::PW_Basis* pw_rho, ModulePW::PW_Basis* pw_rhod), this->pw_rho
1223-
// GlobalC::ppcell.vloc(ModuleBase::matrix vloc),
1224-
// esolver_fp.h(Structure_Factor sf), structure_factor.h(ModuleBase::ComplexMatrix strucFac), this->sf.strucFac
1225-
// elecstate::DensityMatrix<TK, double>& *( dynamic_cast<elecstate::ElecStateLCAO<TK>*>(this->pelec)->get_DM() )
1226-
// elecstate.h (Potential* pot, this->pelec->pot)
1227-
1228-
//initialize the gradients of Etotal on wg and wfc, and set all elements to 0.
1229-
ModuleBase::matrix E_gradient_occNum(this->pelec->wg.nr, this->pelec->wg.nc, true);
1230-
psi::Psi<TK> E_gradient_wfc(this->psi->get_nk(), this->psi->get_nbands(), this->psi->get_nbasis());
1231-
E_gradient_wfc.zero_out();
1232-
double Etotal_RDMFT = 0.0;
1233-
1234-
// get natural occupation numbers from wg which considers k point weights and spin, this just proper for nspin=1 !!! or 2 ? in Soild Si, it's correct
1235-
// wk consider both weight of k-point and spin. When nspin=1, wk[ik] = W_k * 2 . When nspin=2, wk[ik] = W_k
1236-
ModuleBase::matrix occ_number(this->pelec->wg);
1237-
for(int ik=0; ik < occ_number.nr; ++ik)
1238-
{
1239-
for(int inb=0; inb < this->pelec->wg.nc; ++inb) occ_number(ik, inb) /= this->kv.wk[ik];
1240-
}
1241-
1242-
// gamma only calculation
1243-
if( GlobalV::GAMMA_ONLY_LOCAL )
1244-
{
1245-
// when gamma_only, this->psi->get_nbands() = nbasis_local, so we use ParaV get the true nbands_local for wfc
1246-
const int nbands_local = LM.ParaV->ncol_bands;
1247-
const int nk_total = this->psi->get_nk();
1248-
const int nbasis_local = this->psi->get_nbasis();
1249-
1250-
std::cout << "\n\n\nnk_total= " << nk_total << "\n\n\n";
1251-
1252-
psi::Psi<TK> wfc_rdmft(nk_total, nbands_local, nbasis_local);
1253-
for(int ik=0; ik<nk_total; ++ik)
1254-
{
1255-
for(int inbn=0; inbn<nbands_local; ++inbn)
1256-
{
1257-
for(int inbs=0; inbs<nbasis_local; ++inbs) wfc_rdmft(ik, inbn, inbs) = (*(this->psi))(ik, inbn, inbs);
1258-
}
1259-
}
1260-
1261-
Etotal_RDMFT = rdmftTest::rdmft_cal<TK,TR,Gint_Gamma>(
1262-
&LM,
1263-
LM.ParaV,
1264-
occ_number,
1265-
this->pelec->wg,
1266-
wfc_rdmft,
1267-
E_gradient_occNum,
1268-
E_gradient_wfc,
1269-
this->kv,
1270-
this->UHM.GG,
1271-
this->LOC,
1272-
*(this->pelec->charge),
1273-
*(this->pw_rho),
1274-
GlobalC::ppcell.vloc,
1275-
this->sf.strucFac,
1276-
"HF",
1277-
1.0
1278-
);
1279-
}
1280-
// multi-k calculation
1281-
else
1282-
{
1283-
Etotal_RDMFT = rdmftTest::rdmft_cal<TK,TR,Gint_k>(
1284-
&LM,
1285-
LM.ParaV,
1286-
occ_number,
1287-
this->pelec->wg,
1288-
*(this->psi),
1289-
E_gradient_occNum,
1290-
E_gradient_wfc,
1291-
this->kv,
1292-
this->UHM.GK,
1293-
this->LOC,
1294-
*(this->pelec->charge),
1295-
*(this->pw_rho),
1296-
GlobalC::ppcell.vloc,
1297-
this->sf.strucFac,
1298-
"HF",
1299-
1.0
1300-
);
1301-
}
1302-
1303-
// GlobalV::ofs_running << "E_one_elec "
1304-
// << std::setw(10) << pelec->f_en.deband + pelec->f_en.eband << std::endl;
1305-
// GlobalV::ofs_running << "E_Hartree "
1306-
// << std::setw(10) << pelec->f_en.hartree_energy << std::endl;
1307-
// GlobalV::ofs_running << "E_xc "
1308-
// << std::setw(10) << pelec->f_en.etxc - pelec->f_en.etxcc<< std::endl;
1309-
1310-
double E_xc_KS = this->pelec->f_en.etxc - this->pelec->f_en.etxcc;
1311-
1312-
double E_TV_Hartree_EXX = this->pelec->f_en.deband + this->pelec->f_en.eband
1313-
+ this->pelec->f_en.hartree_energy + this->pelec->f_en.exx;
1314-
double E_TV_Hartree_XC = this->pelec->f_en.deband + this->pelec->f_en.eband
1315-
+ this->pelec->f_en.hartree_energy + this->pelec->f_en.etxc - this->pelec->f_en.etxcc;
1316-
std::cout << std::fixed << std::setprecision(10) << "\n\n******\nE(one_elec + Hartree + EXX) by KS-DFT: " << E_TV_Hartree_EXX
1317-
<< "\n\nE(one_elec + Hartree + XC) by KS-DFT: " << E_TV_Hartree_XC << "\nExc_KS: " << E_xc_KS << "\n******\n\n" << std::endl;
1318-
1319-
ModuleBase::TITLE("RDMFT", "E & Egradient");
1320-
ModuleBase::timer::tick("RDMFT", "E & Egradient");
1321-
1322-
// // test class rdmft
1323-
// rdmft_solver.update_elec(occ_number, *(this->psi));
1324-
// this->Run_rdmft(E_gradient_occNum, E_gradient_wfc);
1325-
// std::cout << "\nrdmft_solver: " << "0.0000" << std::endl;
1326-
1327-
// double minus = 0.0;
1328-
1329-
// // delete in the future
1330-
// std::cout << "\n\n occ_number(ik, inband): " << std::endl;
1213+
// /******** test RDMFT *********/
1214+
1215+
// // esolver_ks_lcao.h(LCAO_Matrix LM), LCAO_matrix.h(Parallel_Orbitals* ParaV)
1216+
// // esolver_fp.h(elecstate::ElecState* pelec), elecstate.h(ModuleBase::matrix wg), this->pelec->wg
1217+
// // esolver_fp.h(elecstate::ElecState* pelec), elecstate.h(Charge* charge), this->pelec->wg
1218+
// // esolver_ks.h(psi::Psi<T>* psi)
1219+
// // esolver_fp.h(K_Vectors kv), kv.kvec_d
1220+
// // esolver_ks_lcao.h(Local_Orbital_Charge LOC)
1221+
// // esolver_ks_lcao.h(LCAO_Hamilt UHM), LCAO_hamilt.h(Gint_Gamma GG, Gint_k GK), this->UHM.GK
1222+
// // used for gamma only algorithms, Gint_Gamma GG. for k-dependent grid integration, Gint_k GK;
1223+
// // esolver_fp.h(ModulePW::PW_Basis* pw_rho, ModulePW::PW_Basis* pw_rhod), this->pw_rho
1224+
// // GlobalC::ppcell.vloc(ModuleBase::matrix vloc),
1225+
// // esolver_fp.h(Structure_Factor sf), structure_factor.h(ModuleBase::ComplexMatrix strucFac), this->sf.strucFac
1226+
// // elecstate::DensityMatrix<TK, double>& *( dynamic_cast<elecstate::ElecStateLCAO<TK>*>(this->pelec)->get_DM() )
1227+
// // elecstate.h (Potential* pot, this->pelec->pot)
1228+
1229+
// //initialize the gradients of Etotal on wg and wfc, and set all elements to 0.
1230+
// ModuleBase::matrix E_gradient_occNum(this->pelec->wg.nr, this->pelec->wg.nc, true);
1231+
// psi::Psi<TK> E_gradient_wfc(this->psi->get_nk(), this->psi->get_nbands(), this->psi->get_nbasis());
1232+
// E_gradient_wfc.zero_out();
1233+
// double Etotal_RDMFT = 0.0;
1234+
1235+
// // get natural occupation numbers from wg which considers k point weights and spin, this just proper for nspin=1 !!! or 2 ? in Soild Si, it's correct
1236+
// // wk consider both weight of k-point and spin. When nspin=1, wk[ik] = W_k * 2 . When nspin=2, wk[ik] = W_k
1237+
// ModuleBase::matrix occ_number(this->pelec->wg);
13311238
// for(int ik=0; ik < occ_number.nr; ++ik)
13321239
// {
1333-
// for(int inb=0; inb < occ_number.nc; ++inb) std::cout << occ_number(ik, inb) << " ";
1334-
// std::cout << "\n" << std::endl;
1240+
// for(int inb=0; inb < this->pelec->wg.nc; ++inb) occ_number(ik, inb) /= this->kv.wk[ik];
13351241
// }
13361242

1337-
// std::cout << "\n\n wg(ik, inband): " << std::endl;
1338-
// for(int ik=0; ik < occ_number.nr; ++ik)
1243+
// // gamma only calculation
1244+
// if( GlobalV::GAMMA_ONLY_LOCAL )
13391245
// {
1340-
// for(int inb=0; inb < occ_number.nc; ++inb)
1246+
// // when gamma_only, this->psi->get_nbands() = nbasis_local, so we use ParaV get the true nbands_local for wfc
1247+
// const int nbands_local = LM.ParaV->ncol_bands;
1248+
// const int nk_total = this->psi->get_nk();
1249+
// const int nbasis_local = this->psi->get_nbasis();
1250+
1251+
// std::cout << "\n\n\nnk_total= " << nk_total << "\n\n\n";
1252+
1253+
// psi::Psi<TK> wfc_rdmft(nk_total, nbands_local, nbasis_local);
1254+
// for(int ik=0; ik<nk_total; ++ik)
13411255
// {
1342-
// std::cout << this->pelec->wg(ik, inb) << " ";
1343-
// minus += this->pelec->wg(ik, inb) - occ_number(ik, inb)*this->kv.wk[ik];
1256+
// for(int inbn=0; inbn<nbands_local; ++inbn)
1257+
// {
1258+
// for(int inbs=0; inbs<nbasis_local; ++inbs) wfc_rdmft(ik, inbn, inbs) = (*(this->psi))(ik, inbn, inbs);
1259+
// }
13441260
// }
1345-
// std::cout << "\n" << std::endl;
1261+
1262+
// Etotal_RDMFT = rdmftTest::rdmft_cal<TK,TR,Gint_Gamma>(
1263+
// &LM,
1264+
// LM.ParaV,
1265+
// occ_number,
1266+
// this->pelec->wg,
1267+
// wfc_rdmft,
1268+
// E_gradient_occNum,
1269+
// E_gradient_wfc,
1270+
// this->kv,
1271+
// this->UHM.GG,
1272+
// this->LOC,
1273+
// *(this->pelec->charge),
1274+
// *(this->pw_rho),
1275+
// GlobalC::ppcell.vloc,
1276+
// this->sf.strucFac,
1277+
// "HF",
1278+
// 1.0
1279+
// );
1280+
// }
1281+
// // multi-k calculation
1282+
// else
1283+
// {
1284+
// Etotal_RDMFT = rdmftTest::rdmft_cal<TK,TR,Gint_k>(
1285+
// &LM,
1286+
// LM.ParaV,
1287+
// occ_number,
1288+
// this->pelec->wg,
1289+
// *(this->psi),
1290+
// E_gradient_occNum,
1291+
// E_gradient_wfc,
1292+
// this->kv,
1293+
// this->UHM.GK,
1294+
// this->LOC,
1295+
// *(this->pelec->charge),
1296+
// *(this->pw_rho),
1297+
// GlobalC::ppcell.vloc,
1298+
// this->sf.strucFac,
1299+
// "HF",
1300+
// 1.0
1301+
// );
13461302
// }
13471303

1348-
// if( std::abs(minus) < 1e-12 ) std::cout << "\n\nminus<1e-12, minus: " << minus << std::endl;
1349-
// else if( std::abs(minus) < 1e-16 ) std::cout << "\n\nminus<1e-16, minus: " << minus << std::endl;
1350-
// else {std::cout << "\n\nminus is big, minus: " << minus << std::endl;}
1351-
1352-
ModuleBase::timer::tick("RDMFT", "E & Egradient");
1353-
1354-
/******** test RDMFT *********/
1304+
// // GlobalV::ofs_running << "E_one_elec "
1305+
// // << std::setw(10) << pelec->f_en.deband + pelec->f_en.eband << std::endl;
1306+
// // GlobalV::ofs_running << "E_Hartree "
1307+
// // << std::setw(10) << pelec->f_en.hartree_energy << std::endl;
1308+
// // GlobalV::ofs_running << "E_xc "
1309+
// // << std::setw(10) << pelec->f_en.etxc - pelec->f_en.etxcc<< std::endl;
1310+
1311+
// double E_xc_KS = this->pelec->f_en.etxc - this->pelec->f_en.etxcc;
1312+
1313+
// double E_TV_Hartree_EXX = this->pelec->f_en.deband + this->pelec->f_en.eband
1314+
// + this->pelec->f_en.hartree_energy + this->pelec->f_en.exx;
1315+
// double E_TV_Hartree_XC = this->pelec->f_en.deband + this->pelec->f_en.eband
1316+
// + this->pelec->f_en.hartree_energy + this->pelec->f_en.etxc - this->pelec->f_en.etxcc;
1317+
// std::cout << std::fixed << std::setprecision(10) << "\n\n******\nE(one_elec + Hartree + EXX) by KS-DFT: " << E_TV_Hartree_EXX
1318+
// << "\n\nE(one_elec + Hartree + XC) by KS-DFT: " << E_TV_Hartree_XC << "\nExc_KS: " << E_xc_KS << "\n******\n\n" << std::endl;
1319+
1320+
// ModuleBase::TITLE("RDMFT", "E & Egradient");
1321+
// ModuleBase::timer::tick("RDMFT", "E & Egradient");
1322+
1323+
// // // test class rdmft
1324+
// // rdmft_solver.update_elec(occ_number, *(this->psi));
1325+
// // this->Run_rdmft(E_gradient_occNum, E_gradient_wfc);
1326+
// // std::cout << "\nrdmft_solver: " << "0.0000" << std::endl;
1327+
1328+
// // double minus = 0.0;
1329+
1330+
// // // delete in the future
1331+
// // std::cout << "\n\n occ_number(ik, inband): " << std::endl;
1332+
// // for(int ik=0; ik < occ_number.nr; ++ik)
1333+
// // {
1334+
// // for(int inb=0; inb < occ_number.nc; ++inb) std::cout << occ_number(ik, inb) << " ";
1335+
// // std::cout << "\n" << std::endl;
1336+
// // }
1337+
1338+
// // std::cout << "\n\n wg(ik, inband): " << std::endl;
1339+
// // for(int ik=0; ik < occ_number.nr; ++ik)
1340+
// // {
1341+
// // for(int inb=0; inb < occ_number.nc; ++inb)
1342+
// // {
1343+
// // std::cout << this->pelec->wg(ik, inb) << " ";
1344+
// // minus += this->pelec->wg(ik, inb) - occ_number(ik, inb)*this->kv.wk[ik];
1345+
// // }
1346+
// // std::cout << "\n" << std::endl;
1347+
// // }
1348+
1349+
// // if( std::abs(minus) < 1e-12 ) std::cout << "\n\nminus<1e-12, minus: " << minus << std::endl;
1350+
// // else if( std::abs(minus) < 1e-16 ) std::cout << "\n\nminus<1e-16, minus: " << minus << std::endl;
1351+
// // else {std::cout << "\n\nminus is big, minus: " << minus << std::endl;}
1352+
1353+
// ModuleBase::timer::tick("RDMFT", "E & Egradient");
1354+
1355+
// /******** test RDMFT *********/
13551356

13561357

13571358
#ifdef __EXX

‎source/module_esolver/lcao_before_scf.cpp‎

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -355,7 +355,7 @@ void ESolver_KS_LCAO<TK, TR>::before_scf(const int istep)
355355
if( 1 )
356356
{
357357
// necessary operation of these parameters have be done with p_esolver->Init() in source/driver_run.cpp
358-
rdmft_solver.update_ion(GlobalC::ucell, LM, *(this->pw_rho), GlobalC::ppcell.vloc, this->sf.strucFac, this->LOC); // add by jghan, 2024-03-16/2024-10-08
358+
rdmft_solver.update_ion(GlobalC::ucell, *(this->pw_rho), GlobalC::ppcell.vloc, this->sf.strucFac); // add by jghan, 2024-03-16/2024-10-08
359359
}
360360

361361
return;

‎source/module_hamilt_general/module_xc/xc_functional.cpp‎

Lines changed: 5 additions & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -18,7 +18,11 @@ std::vector<int> XC_Functional::func_id(1);
1818
int XC_Functional::func_type = 0;
1919
bool XC_Functional::use_libxc = true;
2020
double XC_Functional::hybrid_alpha = 0.25;
21-
std::map<xc_func_type, double> scaling_factor_xc = { {XC_GGA_X_ITYH, 1.0} }; // added by jghan, 2024-10-10
21+
22+
// added by jghan, 2024-10-10
23+
// std::map<xc_func_type, double> scaling_factor_xc = { {XC_GGA_X_ITYH, 1.0} };
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// std::map<xc_func_type, double> scaling_factor_xc;
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// scaling_factor_xc[XC_GGA_X_B88] = 1.0;
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void XC_Functional::set_hybrid_alpha(const double alpha_in)
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{

‎source/module_hamilt_general/module_xc/xc_functional.h‎

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#include "module_elecstate/module_charge/charge.h"
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#include "module_cell/unitcell.h"
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#include <map> // added by jghan, 2024-10-10
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class XC_Functional
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{
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public:

‎source/module_hamilt_general/module_xc/xc_functional_libxc.h‎

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#include <tuple>
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#include <vector>
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#include <map> // added by jghan, 2024-10-10
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#include <utility>
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class Charge;
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namespace XC_Functional_Libxc

‎source/module_hamilt_general/module_xc/xc_functional_vxc.cpp‎

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@@ -25,7 +25,7 @@ std::tuple<double,double,ModuleBase::matrix> XC_Functional::v_xc(
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if(use_libxc)
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{
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#ifdef USE_LIBXC
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return XC_Functional_Libxc::v_xc_libxc(XC_Functional::get_func_id(), nrxx, ucell->omega, ucell->tpiba, chr, &(this->scaling_factor_xc));
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return XC_Functional_Libxc::v_xc_libxc(XC_Functional::get_func_id(), nrxx, ucell->omega, ucell->tpiba, chr, &(scaling_factor_xc));
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#else
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ModuleBase::WARNING_QUIT("v_xc","compile with LIBXC");
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#endif

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