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[Refactor] Remove uncapsulted scalapack functions in dftu_occup.cpp #6099

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Merged
mohanchen merged 2 commits into from
Apr 3, 2025
Merged

[Refactor] Remove uncapsulted scalapack functions in dftu_occup.cpp #6099

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22d12b3
Remove uncapsulted scalapack functions in dftu_occup.cpp
Critsium-xy Apr 2, 2025
db9e7b0
Merge branch 'develop' into SCALAPACK_REMOVE
Critsium-xy Apr 2, 2025
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74 changes: 46 additions & 28 deletions source/module_hamilt_lcao/module_dftu/dftu_occup.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -5,29 +5,7 @@
#ifdef __LCAO
#include "module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.h"
#endif

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);
}
#include "module_base/scalapack_connector.h"

namespace ModuleDFTU
{
Expand Down Expand Up @@ -189,7 +167,27 @@ void DFTU::cal_occup_m_k(const int iter,
}

#ifdef __MPI
pzgemm_(&transN,
ScalapackConnector::gemm(transN,
transT,
PARAM.globalv.nlocal,
PARAM.globalv.nlocal,
PARAM.globalv.nlocal,
alpha,
s_k_pointer,
one_int,
one_int,
&this->paraV->desc[0],
dm_k[ik].data(),
//dm_k[ik].c,
one_int,
one_int,
&this->paraV->desc[0],
beta,
srho.data(),
one_int,
one_int,
&this->paraV->desc[0]);
/*pzgemm_(&transN,
&transT,
&PARAM.globalv.nlocal,
&PARAM.globalv.nlocal,
Expand All @@ -208,7 +206,7 @@ void DFTU::cal_occup_m_k(const int iter,
&srho[0],
&one_int,
&one_int,
this->paraV->desc);
this->paraV->desc);*/
#endif

const int spin = kv.isk[ik];
Expand Down Expand Up @@ -399,7 +397,7 @@ void DFTU::cal_occup_m_gamma(const int iter,

//=================Part 1======================
// call PBLAS routine to calculate the product of the S and density matrix
const char transN = 'N', transT = 'T';
char transN = 'N', transT = 'T';
const int one_int = 1;
const double alpha = 1.0, beta = 0.0;

Expand All @@ -410,7 +408,27 @@ void DFTU::cal_occup_m_gamma(const int iter,
double* s_gamma_pointer = dynamic_cast<hamilt::HamiltLCAO<double, double>*>(p_ham)->getSk();

#ifdef __MPI
pdgemm_(&transN,
ScalapackConnector::gemm(transN,
transT,
PARAM.globalv.nlocal,
PARAM.globalv.nlocal,
PARAM.globalv.nlocal,
alpha,
s_gamma_pointer,
one_int,
one_int,
&this->paraV->desc[0],
dm_gamma[is].data(),
//dm_gamma[is].c,
one_int,
one_int,
&this->paraV->desc[0],
beta,
srho.data(),
one_int,
one_int,
&this->paraV->desc[0]);
/*pdgemm_(&transN,
&transT,
&PARAM.globalv.nlocal,
&PARAM.globalv.nlocal,
Expand All @@ -429,7 +447,7 @@ void DFTU::cal_occup_m_gamma(const int iter,
&srho[0],
&one_int,
&one_int,
this->paraV->desc);
this->paraV->desc);*/
#endif

for (int it = 0; it < ucell.ntype; it++)
Expand Down