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JGHan7JGHan7
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the Vexx may have error when symmetry==1, skip it and continue do my own code
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3 files changed

+46
-30
lines changed

3 files changed

+46
-30
lines changed

‎source/module_parameter/input_parameter.h‎

Lines changed: 7 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -583,5 +583,12 @@ struct Input_para
583583
int test_pp = 0; ///< variables for test_pp only
584584
int test_relax_method = false; ///< variables for test_relax_method only
585585
int test_deconstructor = false; ///< variables for test_deconstructor only
586+
587+
// ============== #Parameters (21.RDMFT) =====================
588+
// RDMFT jghan added on 2024-07-06
589+
std::string ab_initio_type = "ksdft"; // "rdmft", reduced density matrix funcional theory
590+
double rdmft_power_alpha = 1.0; // the alpha parameter of power-functional, g(occ_number) = occ_number^alpha
591+
// double rdmft_wp22_omega; // the omega parameter of wp22-functional = exx_hse_omega
592+
586593
};
587594
#endif

‎source/module_rdmft/rdmft.cpp‎

Lines changed: 38 additions & 30 deletions
Original file line numberDiff line numberDiff line change
@@ -100,6 +100,7 @@ void RDMFT<TK, TR>::init(Gint_Gamma& GG_in, Gint_k& GK_in, Parallel_Orbitals& Pa
100100
nk_total = ModuleSymmetry::Symmetry::symm_flag == -1 ? kv->nkstot_full: kv->nks;
101101
nbands_total = PARAM.inp.nbands;
102102
nspin = PARAM.inp.nspin;
103+
only_exx_type = ( XC_func_rdmft == "hf" || XC_func_rdmft == "muller" || XC_func_rdmft == "power" );
103104

104105
// XC_func_rdmft = "power"; // just for test
105106
// alpha_power = 0.525;
@@ -123,7 +124,6 @@ void RDMFT<TK, TR>::init(Gint_Gamma& GG_in, Gint_k& GK_in, Parallel_Orbitals& Pa
123124
// para_Eij.set_desc( GlobalV::NBANDS, GlobalV::NBANDS, para_Eij.get_row_size(), false );
124125
para_Eij.set(nbands_total, nbands_total, ParaV->nb, ParaV->blacs_ctxt); // maybe in default, PARAM.inp.nb2d = 0, can't be used
125126
// para_Eij.init(nbands_total, nbands_total, PARAM.inp.nb2d, MPI_COMM_WORLD);
126-
127127
// // learn from "module_hamilt_lcao/hamilt_lcaodft/LCAO_init_basis.cpp"
128128

129129
//
@@ -274,7 +274,7 @@ void RDMFT<TK, TR>::update_elec(const ModuleBase::matrix& occ_number_in, const p
274274
this->update_charge();
275275

276276
// "default" = "pbe"
277-
// if( (XC_func_rdmft != "hf" && XC_func_rdmft != "muller" && XC_func_rdmft != "power") || this->cal_E_type != 1 )
277+
// if( !only_exx_type || this->cal_E_type != 1 )
278278
if( this->cal_E_type != 1 )
279279
{
280280
// the second cal_E_type need the complete pot to get effctive_V to calEband and so on.
@@ -577,30 +577,30 @@ void RDMFT<TK, TR>::cal_V_XC()
577577

578578
DM_XC_pass = DM_XC;
579579

580-
// elecstate::DensityMatrix<TK, double> DM_test(kv, ParaV, nspin);
581-
// elecstate::cal_dm_psi(ParaV, wg, wfc, DM_test);
582-
// DM_test.init_DMR(&GlobalC::GridD, &GlobalC::ucell);
583-
// DM_test.cal_DMR();
580+
elecstate::DensityMatrix<TK, double> DM_test(kv, ParaV, nspin);
581+
elecstate::cal_dm_psi(ParaV, wg, wfc, DM_test);
582+
DM_test.init_DMR(&GlobalC::GridD, &GlobalC::ucell);
583+
DM_test.cal_DMR();
584584

585-
// // compare DM_XC and DM get in update_charge(or ABACUS)
586-
// std::cout << "\n\ntest DM_XC - DM in ABACUS: \n" << std::endl;
587-
// double DM_XC_minus_DMtest = 0.0;
588-
// for(int ik=0; ik<nk_total; ++ik)
589-
// {
590-
// TK* dmk_pointer = DM_test.get_DMK_pointer(ik);
591-
// for(int iloc=0; iloc<ParaV->nloc; ++iloc)
592-
// {
593-
// double test = std::abs(DM_XC[ik][iloc] - dmk_pointer[iloc]);
594-
// DM_XC_minus_DMtest += test;
595-
// if( test > 1e-16 )
596-
// {
597-
// std::cout << "\nik, iloc, minus[ik][iloc]: " << ik << " " << iloc << " " << test << std::endl;
598-
// }
599-
// }
600-
// }
601-
// std::cout << "\nsum of DM_XC - DM in ABACUS: " << DM_XC_minus_DMtest << std::endl;
585+
// compare DM_XC and DM get in update_charge(or ABACUS)
586+
std::cout << "\n\ntest DM_XC - DM in ABACUS: \n" << std::endl;
587+
double DM_XC_minus_DMtest = 0.0;
588+
for(int ik=0; ik<nk_total; ++ik)
589+
{
590+
TK* dmk_pointer = DM_test.get_DMK_pointer(ik);
591+
for(int iloc=0; iloc<ParaV->nloc; ++iloc)
592+
{
593+
double test = std::abs(DM_XC[ik][iloc] - dmk_pointer[iloc]);
594+
DM_XC_minus_DMtest += test;
595+
if( test > 1e-16 )
596+
{
597+
std::cout << "\nik, iloc, minus[ik][iloc]: " << ik << " " << iloc << " " << test << std::endl;
598+
}
599+
}
600+
}
601+
std::cout << "\nsum of DM_XC - DM in ABACUS: " << DM_XC_minus_DMtest << std::endl;
602602

603-
if( XC_func_rdmft != "hf" && XC_func_rdmft != "muller" && XC_func_rdmft != "power" )
603+
if( !only_exx_type )
604604
{
605605
if( PARAM.inp.gamma_only )
606606
{
@@ -623,7 +623,6 @@ void RDMFT<TK, TR>::cal_V_XC()
623623
&etxc,
624624
&vtxc
625625
);
626-
// V_dft_XC->contributeHR();
627626
}
628627
else
629628
{
@@ -646,7 +645,6 @@ void RDMFT<TK, TR>::cal_V_XC()
646645
&etxc,
647646
&vtxc
648647
);
649-
// V_dft_XC->contributeHR();
650648
}
651649
V_dft_XC->contributeHR();
652650
}
@@ -670,8 +668,16 @@ void RDMFT<TK, TR>::cal_V_XC()
670668
hsk_exx_XC,
671669
HR_exx_XC,
672670
*kv,
673-
&Vxc_fromRI_d->Hexxs
671+
&Vxc_fromRI_d->Hexxs,
672+
nullptr,
673+
hamilt::Add_Hexx_Type::k
674674
);
675+
// V_exx_XC = new hamilt::OperatorEXX<hamilt::OperatorLCAO<TK, TR>>(
676+
// hsk_exx_XC,
677+
// HR_exx_XC,
678+
// *kv
679+
// );
680+
675681
}
676682
else
677683
{
@@ -691,10 +697,12 @@ void RDMFT<TK, TR>::cal_V_XC()
691697
HR_exx_XC,
692698
*kv,
693699
nullptr,
694-
&Vxc_fromRI_c->Hexxs
700+
&Vxc_fromRI_c->Hexxs,
701+
hamilt::Add_Hexx_Type::k
695702
);
696703
}
697-
V_exx_XC->contributeHR();
704+
// use hamilt::Add_Hexx_Type::k, not R, contributeHR() should be skipped
705+
// V_exx_XC->contributeHR();
698706
}
699707
}
700708

@@ -740,7 +748,7 @@ void RDMFT<TK, TR>::cal_Hk_Hpsi()
740748
for(int iloc=0; iloc<HK_XC.size(); ++iloc) HK_XC[iloc] += hsk_exx_XC->get_hk()[iloc];
741749
}
742750

743-
if( XC_func_rdmft != "hf" && XC_func_rdmft != "muller" && XC_func_rdmft != "power" )
751+
if( !only_exx_type )
744752
{
745753
// set_zero_vector(HK_dft_XC);
746754
hsk_dft_XC->set_zero_hk();

‎source/module_rdmft/rdmft.h‎

Lines changed: 1 addition & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -182,6 +182,7 @@ class RDMFT
182182
double Etotal = 0.0;
183183
double etxc = 0.0;
184184
double vtxc = 0.0;
185+
bool only_exx_type = false;
185186
const int cal_E_type = 1; // cal_type = 2 just support XC-functional without exx
186187

187188
void init(Gint_Gamma& GG_in, Gint_k& GK_in, Parallel_Orbitals& ParaV_in, UnitCell& ucell_in,

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