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[Refactor] Replaced all exposed mathematical library interface #6828

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Merged
mohanchen merged 5 commits into from
Jan 5, 2026
Merged

[Refactor] Replaced all exposed mathematical library interface #6828

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d6456b2
Replaced all exposed mathematical library interface
Critsium-xy Jan 5, 2026
cef8f74
Add some other replacements
Critsium-xy Jan 5, 2026
13b6d71
Fix uspp bug
Critsium-xy Jan 5, 2026
8f2f413
Fix gemm
Critsium-xy Jan 5, 2026
b5eb651
Merge branch 'develop' into refactor_scalapack
Critsium-xy Jan 5, 2026
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92 changes: 46 additions & 46 deletions source/source_estate/module_dm/cal_dm_psi.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -164,24 +164,24 @@ void psiMulPsiMpi(const psi::Psi<double>& psi1,
const int nlocal = desc_dm[2];
const int nbands = desc_psi[3];

pdgemm_(&N_char,
&T_char,
&nlocal,
&nlocal,
&nbands,
&one_float,
ScalapackConnector::gemm(N_char,
T_char,
nlocal,
nlocal,
nbands,
one_float,
psi1.get_pointer(),
&one_int,
&one_int,
one_int,
one_int,
desc_psi,
psi2.get_pointer(),
&one_int,
&one_int,
one_int,
one_int,
desc_psi,
&zero_float,
zero_float,
dm_out,
&one_int,
&one_int,
one_int,
one_int,
desc_dm);
ModuleBase::timer::tick("psiMulPsiMpi", "pdgemm");
}
Expand All @@ -198,24 +198,24 @@ void psiMulPsiMpi(const psi::Psi<std::complex<double>>& psi1,
const char N_char = 'N', T_char = 'T';
const int nlocal = desc_dm[2];
const int nbands = desc_psi[3];
pzgemm_(&N_char,
&T_char,
&nlocal,
&nlocal,
&nbands,
&one_complex,
ScalapackConnector::gemm(N_char,
T_char,
nlocal,
nlocal,
nbands,
one_complex,
psi1.get_pointer(),
&one_int,
&one_int,
one_int,
one_int,
desc_psi,
psi2.get_pointer(),
&one_int,
&one_int,
one_int,
one_int,
desc_psi,
&zero_complex,
zero_complex,
dm_out,
&one_int,
&one_int,
one_int,
one_int,
desc_dm);
ModuleBase::timer::tick("psiMulPsiMpi", "pdgemm");
}
Expand All @@ -229,19 +229,19 @@ void psiMulPsi(const psi::Psi<double>& psi1, const psi::Psi<double>& psi2, doubl
const char N_char = 'N', T_char = 'T';
const int nlocal = psi1.get_nbasis();
const int nbands = psi1.get_nbands();
dgemm_(&N_char,
&T_char,
&nlocal,
&nlocal,
&nbands,
&one_float,
BlasConnector::gemm_cm(N_char,
T_char,
nlocal,
nlocal,
nbands,
one_float,
psi1.get_pointer(),
&nlocal,
nlocal,
psi2.get_pointer(),
&nlocal,
&zero_float,
nlocal,
zero_float,
dm_out,
&nlocal);
nlocal);
}

void psiMulPsi(const psi::Psi<std::complex<double>>& psi1,
Expand All @@ -254,19 +254,19 @@ void psiMulPsi(const psi::Psi<std::complex<double>>& psi1,
const int nbands = psi1.get_nbands();
const std::complex<double> one_complex = {1.0, 0.0};
const std::complex<double> zero_complex = {0.0, 0.0};
zgemm_(&N_char,
&T_char,
&nlocal,
&nlocal,
&nbands,
&one_complex,
BlasConnector::gemm_cm(N_char,
T_char,
nlocal,
nlocal,
nbands,
one_complex,
psi1.get_pointer(),
&nlocal,
nlocal,
psi2.get_pointer(),
&nlocal,
&zero_complex,
nlocal,
zero_complex,
dm_out,
&nlocal);
nlocal);
}

} // namespace elecstate
52 changes: 26 additions & 26 deletions source/source_io/output_mulliken.cpp
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Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -547,24 +547,24 @@ void Output_Mulliken<std::complex<double>>::cal_orbMulP()
const char N_char = 'N';
const int one_int = 1;
const std::complex<double> one_float = {1.0, 0.0}, zero_float = {0.0, 0.0};
pzgemm_(&N_char,
&T_char,
&nw,
&nw,
&nw,
&one_float,
ScalapackConnector::gemm(N_char,
T_char,
nw,
nw,
nw,
one_float,
p_DMk,
&one_int,
&one_int,
one_int,
one_int,
this->ParaV_->desc,
p_Sk,
&one_int,
&one_int,
one_int,
one_int,
this->ParaV_->desc,
&zero_float,
zero_float,
mud.c,
&one_int,
&one_int,
one_int,
one_int,
this->ParaV_->desc);
this->collect_MW(MecMulP, mud, nw, this->isk_[ik]);
#endif
Expand Down Expand Up @@ -597,24 +597,24 @@ void Output_Mulliken<double>::cal_orbMulP()
const char N_char = 'N';
const int one_int = 1;
const double one_float = 1.0, zero_float = 0.0;
pdgemm_(&N_char,
&T_char,
&nw,
&nw,
&nw,
&one_float,
ScalapackConnector::gemm(N_char,
T_char,
nw,
nw,
nw,
one_float,
p_DMk,
&one_int,
&one_int,
one_int,
one_int,
this->ParaV_->desc,
p_Sk,
&one_int,
&one_int,
one_int,
one_int,
this->ParaV_->desc,
&zero_float,
zero_float,
mud.c,
&one_int,
&one_int,
one_int,
one_int,
this->ParaV_->desc);
if (this->nspin_ == 1 || this->nspin_ == 2)
{
Expand Down
52 changes: 26 additions & 26 deletions source/source_io/to_wannier90_lcao.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -423,44 +423,44 @@ void toWannier90_LCAO::unkdotkb(const UnitCell& ucell,
ModuleBase::GlobalFunc::ZEROS(out_matrix, nloc);

#ifdef __MPI
pzgemm_(&transa,
&transb,
&Bands,
&nlocal,
&nlocal,
&alpha,
ScalapackConnector::gemm(transa,
transb,
Bands,
nlocal,
nlocal,
alpha,
&psi_in(ik, 0, 0),
&one,
&one,
one,
one,
this->ParaV->desc,
midmatrix,
&one,
&one,
one,
one,
this->ParaV->desc,
&beta,
beta,
C_matrix,
&one,
&one,
one,
one,
this->ParaV->desc);

pzgemm_(&transb,
&transb,
&Bands,
&Bands,
&nlocal,
&alpha,
ScalapackConnector::gemm(transb,
transb,
Bands,
Bands,
nlocal,
alpha,
C_matrix,
&one,
&one,
one,
one,
this->ParaV->desc,
&psi_in(ikb, 0, 0),
&one,
&one,
one,
one,
this->ParaV->desc,
&beta,
beta,
out_matrix,
&one,
&one,
one,
one,
this->ParaV->desc);
#endif

Expand Down
52 changes: 26 additions & 26 deletions source/source_io/unk_overlap_lcao.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -563,44 +563,44 @@ std::complex<double> unkOverlap_lcao::det_berryphase(const UnitCell& ucell,
std::complex<double> alpha = {1.0, 0.0}, beta = {0.0, 0.0};
int one = 1;
#ifdef __MPI
pzgemm_(&transa,
&transb,
&occBands,
&nlocal,
&nlocal,
&alpha,
ScalapackConnector::gemm(transa,
transb,
occBands,
nlocal,
nlocal,
alpha,
&psi_in[0](ik_L, 0, 0),
&one,
&one,
one,
one,
para_orb.desc,
midmatrix,
&one,
&one,
one,
one,
para_orb.desc,
&beta,
beta,
C_matrix,
&one,
&one,
one,
one,
para_orb.desc);

pzgemm_(&transb,
&transb,
&occBands,
&occBands,
&nlocal,
&alpha,
ScalapackConnector::gemm(transb,
transb,
occBands,
occBands,
nlocal,
alpha,
C_matrix,
&one,
&one,
one,
one,
para_orb.desc,
&psi_in[0](ik_R, 0, 0),
&one,
&one,
one,
one,
para_orb.desc,
&beta,
beta,
out_matrix,
&one,
&one,
one,
one,
para_orb.desc);

assert(para_orb.nrow>0);
Expand Down
22 changes: 11 additions & 11 deletions source/source_lcao/module_deepks/deepks_orbpre.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -213,19 +213,19 @@ void DeePKS_domain::cal_orbital_precalc(const std::vector<TH>& dm_hl,
gemm_alpha = 2.0;
}

dgemm_(&transa,
&transb,
&row_size_nks,
&trace_alpha_size,
&col_size,
&gemm_alpha,
dm_array.data(),
&col_size,
BlasConnector::gemm(transb,
transa,
trace_alpha_size,
row_size_nks,
col_size,
gemm_alpha,
s_2t.data(),
&col_size,
&gemm_beta,
col_size,
dm_array.data(),
col_size,
gemm_beta,
g_1dmt.data(),
&row_size_nks);
row_size_nks);
} // ad2

for (int ik = 0; ik < nks; ik++)
Expand Down
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