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ErjieWuErjieWu
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Fix a merge bug.
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‎source/module_hamilt_lcao/module_deepks/LCAO_deepks_interface.cpp‎

Lines changed: 0 additions & 262 deletions
Original file line numberDiff line numberDiff line change
@@ -536,268 +536,6 @@ void LCAO_Deepks_Interface<TK, TR>::out_deepks_labels(const double& etot,
536536
} // end deepks_out_labels == 1
537537
} // end bandgap label
538538

539-
if (PARAM.inp.deepks_bandgap == 2)
540-
{
541-
const int nocc = (PARAM.inp.nelec + 1) / 2;
542-
const int range = PARAM.inp.deepks_band_range[1] - PARAM.inp.deepks_band_range[0];
543-
ModuleBase::matrix o_tot(nks, range);
544-
for (int iks = 0; iks < nks; ++iks)
545-
{
546-
// record band gap for each k point (including spin)
547-
for (int ib = 0; ib <= range; ++ib)
548-
{
549-
if (ib + PARAM.inp.deepks_band_range[0] < -1)
550-
{
551-
o_tot(iks, ib) = ekb(iks, nocc + ib + PARAM.inp.deepks_band_range[0]) - ekb(iks, nocc - 1);
552-
}
553-
if (ib + PARAM.inp.deepks_band_range[0] > -1)
554-
{
555-
o_tot(iks, ib - 1) = ekb(iks, nocc + ib + PARAM.inp.deepks_band_range[0]) - ekb(iks, nocc -1);
556-
}
557-
}
558-
}
559-
560-
const std::string file_otot
561-
= PARAM.globalv.global_out_dir
562-
+ (PARAM.inp.deepks_out_labels == 1 ? "deepks_otot.npy" : "deepks_orbital.npy");
563-
LCAO_deepks_io::save_matrix2npy(file_otot, o_tot, rank); // Unit: Hartree
564-
565-
if (PARAM.inp.deepks_out_labels == 1) // don't need these when deepks_out_labels == 2
566-
{
567-
if (PARAM.inp.deepks_scf)
568-
{
569-
std::vector<ModuleBase::matrix> wg_hl_range(range);
570-
std::vector<std::vector<TH>> dm_bandgap_range(range);
571-
572-
// Calculate O_delta
573-
for (int ir = 0; ir <= range; ++ir)
574-
{
575-
if (ir + PARAM.inp.deepks_band_range[0] < -1)
576-
{
577-
wg_hl_range[ir].create(nks, PARAM.inp.nbands);
578-
wg_hl_range[ir].zero_out();
579-
dm_bandgap_range[ir].resize(nks);
580-
for (int iks = 0; iks < nks; ++iks)
581-
{
582-
wg_hl_range[ir](iks, nocc - 1) = -1.0;
583-
wg_hl_range[ir](iks, nocc + ir + PARAM.inp.deepks_band_range[0]) = 1.0;
584-
}
585-
elecstate::cal_dm(ParaV, wg_hl_range[ir], psi, dm_bandgap_range[ir]);
586-
}
587-
if (ir + PARAM.inp.deepks_band_range[0] > -1)
588-
{
589-
wg_hl_range[ir - 1].create(nks, PARAM.inp.nbands);
590-
wg_hl_range[ir - 1].zero_out();
591-
dm_bandgap_range[ir - 1].resize(nks);
592-
for (int iks = 0; iks < nks; ++iks)
593-
{
594-
wg_hl_range[ir - 1](iks, nocc - 1) = -1.0;
595-
wg_hl_range[ir - 1](iks, nocc + ir + PARAM.inp.deepks_band_range[0]) = 1.0;
596-
}
597-
elecstate::cal_dm(ParaV, wg_hl_range[ir - 1], psi, dm_bandgap_range[ir - 1]);
598-
}
599-
}
600-
601-
ModuleBase::matrix o_delta(nks, range);
602-
torch::Tensor orbital_precalc_range;
603-
604-
for (int ir = 0; ir < range; ++ir)
605-
{
606-
torch::Tensor orbital_precalc_temp;
607-
ModuleBase::matrix o_delta_temp(nks, 1);
608-
DeePKS_domain::cal_orbital_precalc<TK, TH>(dm_bandgap_range[ir],
609-
lmaxd,
610-
inlmax,
611-
nat,
612-
nks,
613-
inl2l,
614-
kvec_d,
615-
phialpha,
616-
gevdm,
617-
inl_index,
618-
ucell,
619-
orb,
620-
*ParaV,
621-
GridD,
622-
orbital_precalc_temp);
623-
if (ir == 0)
624-
{
625-
orbital_precalc_range = orbital_precalc_temp;
626-
}
627-
else
628-
{
629-
orbital_precalc_range = torch::cat({orbital_precalc_range, orbital_precalc_temp}, 0);
630-
}
631-
632-
DeePKS_domain::cal_o_delta<TK, TH>(dm_bandgap_range[ir], *h_delta, o_delta_temp, *ParaV, nks, nspin);
633-
for (int iks = 0; iks < nks; ++iks)
634-
{
635-
o_delta(iks, ir) = o_delta_temp(iks, 0);
636-
}
637-
}
638-
639-
// save obase and orbital_precalc
640-
const std::string file_orbpre = PARAM.globalv.global_out_dir + "deepks_orbpre.npy";
641-
LCAO_deepks_io::save_tensor2npy<double>(file_orbpre, orbital_precalc_range, rank);
642-
643-
const std::string file_obase = PARAM.globalv.global_out_dir + "deepks_obase.npy";
644-
LCAO_deepks_io::save_matrix2npy(file_obase, o_tot - o_delta, rank); // Unit: Hartree
645-
} // end deepks_scf == 1
646-
else // deepks_scf == 0
647-
{
648-
const std::string file_obase = PARAM.globalv.global_out_dir + "deepks_obase.npy";
649-
LCAO_deepks_io::save_matrix2npy(file_obase, o_tot, rank); // no scf, o_tot=o_base
650-
} // end deepks_scf == 0
651-
} // end deepks_out_labels == 1
652-
} // end bandgap label
653-
654-
if (PARAM.inp.deepks_bandgap == 3)
655-
{
656-
const int nocc = (PARAM.inp.nelec + 1) / 2;
657-
ModuleBase::matrix o_tot(nks, 1);
658-
for (int iks = 0; iks < nks; ++iks)
659-
{
660-
// record band gap for each k point (including spin)
661-
o_tot(iks, 0) = ekb(iks, nocc + PARAM.inp.deepks_band_range[1]) - ekb(iks, nocc + PARAM.inp.deepks_band_range[0]);
662-
}
663-
664-
const std::string file_otot
665-
= PARAM.globalv.global_out_dir
666-
+ (PARAM.inp.deepks_out_labels == 1 ? "deepks_otot.npy" : "deepks_orbital.npy");
667-
LCAO_deepks_io::save_matrix2npy(file_otot, o_tot, rank); // Unit: Hartree
668-
669-
if (PARAM.inp.deepks_out_labels == 1) // don't need these when deepks_out_labels == 2
670-
{
671-
if (PARAM.inp.deepks_scf)
672-
{
673-
ModuleBase::matrix wg_hl;
674-
std::vector<TH> dm_bandgap;
675-
676-
// Calculate O_delta
677-
wg_hl.create(nks, PARAM.inp.nbands);
678-
dm_bandgap.resize(nks);
679-
wg_hl.zero_out();
680-
for (int iks = 0; iks < nks; ++iks)
681-
{
682-
wg_hl(iks, nocc + PARAM.inp.deepks_band_range[0]) = -1.0;
683-
wg_hl(iks, nocc + PARAM.inp.deepks_band_range[1]) = 1.0;
684-
}
685-
elecstate::cal_dm(ParaV, wg_hl, psi, dm_bandgap);
686-
687-
ModuleBase::matrix o_delta(nks, 1);
688-
689-
// calculate and save orbital_precalc: [nks,NAt,NDscrpt]
690-
torch::Tensor orbital_precalc;
691-
DeePKS_domain::cal_orbital_precalc<TK, TH>(dm_bandgap,
692-
lmaxd,
693-
inlmax,
694-
nat,
695-
nks,
696-
inl2l,
697-
kvec_d,
698-
phialpha,
699-
gevdm,
700-
inl_index,
701-
ucell,
702-
orb,
703-
*ParaV,
704-
GridD,
705-
orbital_precalc);
706-
DeePKS_domain::cal_o_delta<TK, TH>(dm_bandgap, *h_delta, o_delta, *ParaV, nks, nspin);
707-
708-
// save obase and orbital_precalc
709-
const std::string file_orbpre = PARAM.globalv.global_out_dir + "deepks_orbpre.npy";
710-
LCAO_deepks_io::save_tensor2npy<double>(file_orbpre, orbital_precalc, rank);
711-
712-
const std::string file_obase = PARAM.globalv.global_out_dir + "deepks_obase.npy";
713-
LCAO_deepks_io::save_matrix2npy(file_obase, o_tot - o_delta, rank); // Unit: Hartree
714-
} // end deepks_scf == 1
715-
else // deepks_scf == 0
716-
{
717-
const std::string file_obase = PARAM.globalv.global_out_dir + "deepks_obase.npy";
718-
LCAO_deepks_io::save_matrix2npy(file_obase, o_tot, rank); // no scf, o_tot=o_base
719-
} // end deepks_scf == 0
720-
} // end deepks_out_labels == 1
721-
} // end bandgap label
722-
723-
if (PARAM.inp.deepks_bandgap == 4)
724-
{
725-
int natom_H = 0;
726-
for(int it = 0; it < ucell.ntype; it++)
727-
{
728-
if(ucell.atoms[it].label == "H")
729-
{
730-
natom_H = ucell.atoms[it].na;
731-
break;
732-
}
733-
}
734-
const int nocc = (PARAM.inp.nelec - natom_H) / 2;
735-
ModuleBase::matrix o_tot(nks, 1);
736-
for (int iks = 0; iks < nks; ++iks)
737-
{
738-
// record band gap for each k point (including spin)
739-
o_tot(iks, 0) = ekb(iks, nocc) - ekb(iks, nocc - 1);
740-
}
741-
742-
const std::string file_otot
743-
= PARAM.globalv.global_out_dir
744-
+ (PARAM.inp.deepks_out_labels == 1 ? "deepks_otot.npy" : "deepks_orbital.npy");
745-
LCAO_deepks_io::save_matrix2npy(file_otot, o_tot, rank); // Unit: Hartree
746-
747-
if (PARAM.inp.deepks_out_labels == 1) // don't need these when deepks_out_labels == 2
748-
{
749-
if (PARAM.inp.deepks_scf)
750-
{
751-
ModuleBase::matrix wg_hl;
752-
std::vector<TH> dm_bandgap;
753-
754-
// Calculate O_delta
755-
wg_hl.create(nks, PARAM.inp.nbands);
756-
dm_bandgap.resize(nks);
757-
wg_hl.zero_out();
758-
for (int iks = 0; iks < nks; ++iks)
759-
{
760-
wg_hl(iks, nocc - 1) = -1.0;
761-
wg_hl(iks, nocc) = 1.0;
762-
}
763-
elecstate::cal_dm(ParaV, wg_hl, psi, dm_bandgap);
764-
765-
ModuleBase::matrix o_delta(nks, 1);
766-
767-
// calculate and save orbital_precalc: [nks,NAt,NDscrpt]
768-
torch::Tensor orbital_precalc;
769-
DeePKS_domain::cal_orbital_precalc<TK, TH>(dm_bandgap,
770-
lmaxd,
771-
inlmax,
772-
nat,
773-
nks,
774-
inl2l,
775-
kvec_d,
776-
phialpha,
777-
gevdm,
778-
inl_index,
779-
ucell,
780-
orb,
781-
*ParaV,
782-
GridD,
783-
orbital_precalc);
784-
DeePKS_domain::cal_o_delta<TK, TH>(dm_bandgap, *h_delta, o_delta, *ParaV, nks, nspin);
785-
786-
// save obase and orbital_precalc
787-
const std::string file_orbpre = PARAM.globalv.global_out_dir + "deepks_orbpre.npy";
788-
LCAO_deepks_io::save_tensor2npy<double>(file_orbpre, orbital_precalc, rank);
789-
790-
const std::string file_obase = PARAM.globalv.global_out_dir + "deepks_obase.npy";
791-
LCAO_deepks_io::save_matrix2npy(file_obase, o_tot - o_delta, rank); // Unit: Hartree
792-
} // end deepks_scf == 1
793-
else // deepks_scf == 0
794-
{
795-
const std::string file_obase = PARAM.globalv.global_out_dir + "deepks_obase.npy";
796-
LCAO_deepks_io::save_matrix2npy(file_obase, o_tot, rank); // no scf, o_tot=o_base
797-
} // end deepks_scf == 0
798-
} // end deepks_out_labels == 1
799-
} // end bandgap label
800-
801539
// H(R) matrix part, for HR, base will not be calculated since they are HContainer objects
802540
if (PARAM.inp.deepks_v_delta < 0)
803541
{

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