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[Refactor] Complete clean exposed mathematical library interfaces #6838

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Merged
mohanchen merged 4 commits into from
Jan 9, 2026
Merged

[Refactor] Complete clean exposed mathematical library interfaces #6838

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7a7eaa2
Complete clean pdgemm_ pzgemm_ dgemm_ zgemm_
Critsium-xy Jan 7, 2026
ece16a8
Merge branch 'develop' into refine_math
Critsium-xy Jan 7, 2026
43e5104
Remove pzgetrf_
Critsium-xy Jan 7, 2026
0fbe2fc
Remove dot_
Critsium-xy Jan 7, 2026
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2 changes: 1 addition & 1 deletion source/source_basis/module_pw/pw_transform_k_dsp.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -83,7 +83,7 @@ void PW_Basis_K::recip2real_dsp(const std::complex<double>* in,
{
const int one = 1;
const std::complex<double> factor1 = std::complex<double>(factor, 0);
zaxpy_(&nrxx, &factor1, auxr, &one, out, &one);
BlasConnector::axpy(nrxx, factor1, auxr, one, out, one);
}
else
{
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2 changes: 1 addition & 1 deletion source/source_io/unk_overlap_lcao.cpp
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Expand Up @@ -607,7 +607,7 @@ std::complex<double> unkOverlap_lcao::det_berryphase(const UnitCell& ucell,

int* ipiv = new int[para_orb.nrow];
int info = 0;
pzgetrf_(&occBands, &occBands, out_matrix, &one, &one, para_orb.desc, ipiv, &info);
ScalapackConnector::getrf(occBands, occBands, out_matrix, one, one, para_orb.desc, ipiv, &info);

for (int i = 0; i < occBands; i++) // global
{
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6 changes: 3 additions & 3 deletions source/source_lcao/module_deepks/deepks_orbpre.cpp
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Expand Up @@ -247,11 +247,11 @@ void DeePKS_domain::cal_orbital_precalc(const std::vector<TH>& dm_hl,
{
for (int m2 = 0; m2 < nm; ++m2) // m1 = 1 for s, 3 for p, 5 for d
{
accessor[ik][inl][m1][m2] += ddot_(&row_size,
accessor[ik][inl][m1][m2] += BlasConnector::dot(row_size,
p_g1dmt + index * row_size * nks,
&inc,
inc,
s_1t.data() + index * row_size,
&inc);
inc);
index++;
}
}
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21 changes: 11 additions & 10 deletions source/source_lcao/module_deepks/deepks_pdm.cpp
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Expand Up @@ -19,6 +19,7 @@
#include "deepks_pdm.h"
#include "source_base/constants.h"
#include "source_base/libm/libm.h"
#include "source_base/module_external/blas_connector.h"
#include "source_base/timer.h"
#include "source_lcao/module_hcontainer/atom_pair.h"
#ifdef __MPI
Expand Down Expand Up @@ -402,11 +403,11 @@ void DeePKS_domain::cal_pdm(bool& init_pdm,
{
for (int m2 = 0; m2 < nm; ++m2) // m1 = 1 for s, 3 for p, 5 for d
{
accessor[m1][m2] += ddot_(&row_size,
g_1dmt.data() + index * row_size,
&inc,
s_1t.data() + index * row_size,
&inc);
accessor[m1][m2] += BlasConnector::dot(row_size,
g_1dmt.data() + index * row_size,
inc,
s_1t.data() + index * row_size,
inc);
index++;
}
}
Expand All @@ -428,11 +429,11 @@ void DeePKS_domain::cal_pdm(bool& init_pdm,
{
// ddot_: dot product of two vectors
// inc means the increment of the index
accessor[iproj * nproj + jproj] += ddot_(&row_size,
g_1dmt.data() + index * row_size,
&inc,
s_1t.data() + index * row_size,
&inc);
accessor[iproj * nproj + jproj] += BlasConnector::dot(row_size,
g_1dmt.data() + index * row_size,
inc,
s_1t.data() + index * row_size,
inc);
index++;
}
}
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132 changes: 43 additions & 89 deletions source/source_lcao/module_dftu/dftu_force.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -23,52 +23,6 @@
#include <string.h>


extern "C"
{
// I'm not sure what's happenig here, but the interface in scalapack_connecter.h
// does not seem to work, so I'll use this one here
void pzgemm_(const char* transa,
const char* transb,
const int* M,
const int* N,
const int* K,
const std::complex<double>* alpha,
const std::complex<double>* A,
const int* IA,
const int* JA,
const int* DESCA,
const std::complex<double>* B,
const int* IB,
const int* JB,
const int* DESCB,
const std::complex<double>* beta,
std::complex<double>* C,
const int* IC,
const int* JC,
const int* DESCC);

void pdgemm_(const char* transa,
const char* transb,
const int* M,
const int* N,
const int* K,
const double* alpha,
const double* A,
const int* IA,
const int* JA,
const int* DESCA,
const double* B,
const int* IB,
const int* JB,
const int* DESCB,
const double* beta,
double* C,
const int* IC,
const int* JC,
const int* DESCC);
}


void Plus_U::force_stress(const UnitCell& ucell,
const Grid_Driver& gd,
std::vector<std::vector<double>>* dmk_d, // mohan modify 2025-11-02
Expand Down Expand Up @@ -161,10 +115,10 @@ void Plus_U::force_stress(const UnitCell& ucell,


#ifdef __MPI
pzgemm_(&transT, &transN, &nlocal, &nlocal, &nlocal,
&alpha, (*dmk_c)[ik].data(), &one_int, &one_int, // important to add (), 20251103
pv.desc, VU, &one_int, &one_int, pv.desc, &beta,
&rho_VU[0], &one_int, &one_int, pv.desc);
ScalapackConnector::gemm(transT, transN, nlocal, nlocal, nlocal,
alpha, (*dmk_c)[ik].data(), one_int, one_int,
pv.desc, VU, one_int, one_int, pv.desc, beta,
&rho_VU[0], one_int, one_int, pv.desc);
#endif

delete[] VU;
Expand Down Expand Up @@ -237,24 +191,24 @@ void Plus_U::cal_force_k(const UnitCell& ucell,
this->folding_matrix_k(ucell, gd, fsr, pv, ik, dim + 1, 0, &dSm_k[0], kvec_d);

#ifdef __MPI
pzgemm_(&transN,
&transC,
&PARAM.globalv.nlocal,
&PARAM.globalv.nlocal,
&PARAM.globalv.nlocal,
&one,
ScalapackConnector::gemm(transN,
transC,
PARAM.globalv.nlocal,
PARAM.globalv.nlocal,
PARAM.globalv.nlocal,
one,
&dSm_k[0],
&one_int,
&one_int,
one_int,
one_int,
pv.desc,
rho_VU,
&one_int,
&one_int,
one_int,
one_int,
pv.desc,
&zero,
zero,
&dm_VU_dSm[0],
&one_int,
&one_int,
one_int,
one_int,
pv.desc);
#endif

Expand All @@ -275,24 +229,24 @@ void Plus_U::cal_force_k(const UnitCell& ucell,
} // end ir

#ifdef __MPI
pzgemm_(&transN,
&transN,
&PARAM.globalv.nlocal,
&PARAM.globalv.nlocal,
&PARAM.globalv.nlocal,
&one,
ScalapackConnector::gemm(transN,
transN,
PARAM.globalv.nlocal,
PARAM.globalv.nlocal,
PARAM.globalv.nlocal,
one,
&dSm_k[0],
&one_int,
&one_int,
one_int,
one_int,
pv.desc,
rho_VU,
&one_int,
&one_int,
one_int,
one_int,
pv.desc,
&zero,
zero,
&dm_VU_dSm[0],
&one_int,
&one_int,
one_int,
one_int,
pv.desc);
#endif

Expand Down Expand Up @@ -371,24 +325,24 @@ void Plus_U::cal_stress_k(const UnitCell& ucell,
this->folding_matrix_k(ucell, gd, fsr, pv, ik, dim1 + 4, dim2, &dSR_k[0], kvec_d);

#ifdef __MPI
pzgemm_(&transN,
&transN,
&nlocal,
&nlocal,
&nlocal,
&minus_half,
ScalapackConnector::gemm(transN,
transN,
nlocal,
nlocal,
nlocal,
minus_half,
rho_VU,
&one_int,
&one_int,
one_int,
one_int,
pv.desc,
&dSR_k[0],
&one_int,
&one_int,
one_int,
one_int,
pv.desc,
&zero,
zero,
&dm_VU_sover[0],
&one_int,
&one_int,
one_int,
one_int,
pv.desc);
#endif

Expand Down
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