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Merged
denghuilu merged 5 commits into from
Jan 15, 2024
Merged

Feature: add cg method for lcao basis #3473

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cf66253
add “cg-lcao” ks-solver method for lcao basis
haozhihan Jan 11, 2024
1a088ed
Merge branch 'feature/cg-in-lcao' into feature/cg-in-lcao-2
haozhihan Jan 11, 2024
25bd18c
fix build bug in github
haozhihan Jan 13, 2024
f18e07e
fix 247: io_input_test bug in integration test
haozhihan Jan 15, 2024
5970a64
Merge branch 'develop' into feature/cg-in-lcao
haozhihan Jan 15, 2024
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2 changes: 1 addition & 1 deletion source/module_base/global_function.h
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Expand Up @@ -350,7 +350,7 @@ T ddot_real(
//==========================================================
static inline bool IS_COLUMN_MAJOR_KS_SOLVER()
{
return GlobalV::KS_SOLVER=="genelpa" || GlobalV::KS_SOLVER=="scalapack_gvx" || GlobalV::KS_SOLVER=="cusolver";
return GlobalV::KS_SOLVER=="genelpa" || GlobalV::KS_SOLVER=="scalapack_gvx" || GlobalV::KS_SOLVER=="cusolver" || GlobalV::KS_SOLVER=="cg_in_lcao";
}

}//namespace GlobalFunc
Expand Down
6 changes: 3 additions & 3 deletions source/module_basis/module_ao/ORB_control.cpp
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Expand Up @@ -184,7 +184,7 @@ void ORB_control::setup_2d_division(std::ofstream& ofs_running,
ofs_running << "\n SETUP THE DIVISION OF H/S MATRIX" << std::endl;

// (1) calculate nrow, ncol, nloc.
if (ks_solver == "genelpa" || ks_solver == "scalapack_gvx" || ks_solver == "cusolver")
if (ks_solver == "genelpa" || ks_solver == "scalapack_gvx" || ks_solver == "cusolver" || ks_solver == "cg_in_lcao")
{
ofs_running << " divide the H&S matrix using 2D block algorithms." << std::endl;
#ifdef __MPI
Expand All @@ -205,7 +205,7 @@ void ORB_control::setup_2d_division(std::ofstream& ofs_running,
bool div_2d;
if (ks_solver == "lapack" || ks_solver == "cg" || ks_solver == "dav") div_2d = false;
#ifdef __MPI
else if (ks_solver == "genelpa" || ks_solver == "scalapack_gvx" || ks_solver == "cusolver") div_2d = true;
else if (ks_solver == "genelpa" || ks_solver == "scalapack_gvx" || ks_solver == "cusolver" || ks_solver == "cg_in_lcao") div_2d = true;
#endif
else
{
Expand Down Expand Up @@ -382,7 +382,7 @@ assert(nb2d > 0);
}

// init blacs context for genelpa
if (ks_solver == "genelpa" || ks_solver == "scalapack_gvx" || ks_solver == "cusolver")
if (ks_solver == "genelpa" || ks_solver == "scalapack_gvx" || ks_solver == "cusolver" || ks_solver == "cg_in_lcao")
{
pv->set_desc(nlocal, nlocal, pv->nrow);
pv->set_desc_wfc_Eij(nlocal, nbands, pv->nrow);
Expand Down
8 changes: 4 additions & 4 deletions source/module_elecstate/elecstate_lcao.cpp
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Expand Up @@ -103,7 +103,7 @@ void ElecStateLCAO<std::complex<double>>::psiToRho(const psi::Psi<std::complex<d
// psi::Psi<std::complex<double>> dm_k_2d();

if (GlobalV::KS_SOLVER == "genelpa" || GlobalV::KS_SOLVER == "scalapack_gvx" || GlobalV::KS_SOLVER == "lapack"
|| GlobalV::KS_SOLVER == "cusolver") // Peize Lin test 2019-05-15
|| GlobalV::KS_SOLVER == "cusolver" || GlobalV::KS_SOLVER == "cg_in_lcao") // Peize Lin test 2019-05-15
{
//cal_dm(this->loc->ParaV, this->wg, psi, this->loc->dm_k);
elecstate::cal_dm_psi(this->DM->get_paraV_pointer(), this->wg, psi, *(this->DM));
Expand All @@ -124,7 +124,7 @@ void ElecStateLCAO<std::complex<double>>::psiToRho(const psi::Psi<std::complex<d

}
if (GlobalV::KS_SOLVER == "genelpa" || GlobalV::KS_SOLVER == "scalapack_gvx" || GlobalV::KS_SOLVER == "lapack"
|| GlobalV::KS_SOLVER == "cusolver")
|| GlobalV::KS_SOLVER == "cusolver" || GlobalV::KS_SOLVER == "cg_in_lcao")
{
for (int ik = 0; ik < psi.get_nk(); ik++)
{
Expand Down Expand Up @@ -175,7 +175,7 @@ void ElecStateLCAO<double>::psiToRho(const psi::Psi<double>& psi)
this->calEBand();

if (GlobalV::KS_SOLVER == "genelpa" || GlobalV::KS_SOLVER == "scalapack_gvx" || GlobalV::KS_SOLVER == "lapack"
|| GlobalV::KS_SOLVER == "cusolver")
|| GlobalV::KS_SOLVER == "cusolver" || GlobalV::KS_SOLVER == "cg_in_lcao")
{
ModuleBase::timer::tick("ElecStateLCAO", "cal_dm_2d");
// get DMK in 2d-block format
Expand All @@ -196,7 +196,7 @@ void ElecStateLCAO<double>::psiToRho(const psi::Psi<double>& psi)
{
// for gamma_only case, no convertion occured, just for print.
if (GlobalV::KS_SOLVER == "genelpa" || GlobalV::KS_SOLVER == "scalapack_gvx"
|| GlobalV::KS_SOLVER == "cusolver")
|| GlobalV::KS_SOLVER == "cusolver" || GlobalV::KS_SOLVER == "cg_in_lcao")
{
psi.fix_k(ik);
this->print_psi(psi);
Expand Down
4 changes: 4 additions & 0 deletions source/module_elecstate/elecstate_print.cpp
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Expand Up @@ -271,6 +271,10 @@ void ElecState::print_etot(const bool converged,
{
label = "CG";
}
else if (ks_solver_type == "cg_in_lcao")
{
label = "CGAO";
}
else if (ks_solver_type == "lapack")
{
label = "LA";
Expand Down
15 changes: 11 additions & 4 deletions source/module_elecstate/module_dm/cal_dm_psi.cpp
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Expand Up @@ -116,7 +116,14 @@ void cal_dm_psi(const Parallel_Orbitals* ParaV,

// C++: dm(iw1,iw2) = wfc(ib,iw1).T * wg_wfc(ib,iw2)
#ifdef __MPI
psiMulPsiMpi(wg_wfc, wfc, dmk_pointer, ParaV->desc_wfc, ParaV->desc);

if (GlobalV::KS_SOLVER == "cg_in_lcao")
{
psiMulPsi(wg_wfc, wfc, dmk_pointer);
} else
{
psiMulPsiMpi(wg_wfc, wfc, dmk_pointer, ParaV->desc_wfc, ParaV->desc);
}
#else
psiMulPsi(wg_wfc, wfc, dmk_pointer);
#endif
Expand All @@ -126,7 +133,7 @@ void cal_dm_psi(const Parallel_Orbitals* ParaV,
return;
}

#ifdef __MPI
// #ifdef __MPI
void psiMulPsiMpi(const psi::Psi<double>& psi1,
const psi::Psi<double>& psi2,
double* dm_out,
Expand Down Expand Up @@ -195,7 +202,7 @@ void psiMulPsiMpi(const psi::Psi<std::complex<double>>& psi1,
ModuleBase::timer::tick("psiMulPsiMpi", "pdgemm");
}

#else
// #else
void psiMulPsi(const psi::Psi<double>& psi1, const psi::Psi<double>& psi2, double* dm_out)
{
const double one_float = 1.0, zero_float = 0.0;
Expand Down Expand Up @@ -241,6 +248,6 @@ void psiMulPsi(const psi::Psi<std::complex<double>>& psi1,
dm_out,
&nlocal);
}
#endif
// #endif

} // namespace elecstate
2 changes: 1 addition & 1 deletion source/module_hamilt_lcao/hamilt_lcaodft/local_orbital_wfc.cpp
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Expand Up @@ -40,7 +40,7 @@ void Local_Orbital_wfc::gamma_file(psi::Psi<double>* psid, elecstate::ElecState*

//allocate psi
int ncol = this->ParaV->ncol_bands;
if (GlobalV::KS_SOLVER == "genelpa" || GlobalV::KS_SOLVER == "lapack_gvx" || GlobalV::KS_SOLVER == "scalapack_gvx"
if (GlobalV::KS_SOLVER == "genelpa" || GlobalV::KS_SOLVER == "lapack_gvx" || GlobalV::KS_SOLVER == "scalapack_gvx" || GlobalV::KS_SOLVER == "cg_in_lcao"
#ifdef __CUSOLVER_LCAO
|| GlobalV::KS_SOLVER == "cusolver"
#endif
Expand Down
2 changes: 1 addition & 1 deletion source/module_hamilt_lcao/module_deltaspin/cal_mw_from_lambda.cpp
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Expand Up @@ -16,7 +16,7 @@ void SpinConstrain<std::complex<double>, psi::DEVICE_CPU>::cal_mw_from_lambda(in
= dynamic_cast<elecstate::ElecStateLCAO<std::complex<double>>*>(this->pelec);
this->pelec->calculate_weights();
this->pelec->calEBand();
if (this->KS_SOLVER == "genelpa" || this->KS_SOLVER == "scalapack_gvx" || this->KS_SOLVER == "lapack")
if (this->KS_SOLVER == "genelpa" || this->KS_SOLVER == "scalapack_gvx" || this->KS_SOLVER == "lapack" || this->KS_SOLVER == "cg_in_lcao")
{
elecstate::cal_dm_psi(this->ParaV, pelec_lcao->wg, *(this->psi), *(pelec_lcao->get_DM()));
}
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1 change: 1 addition & 0 deletions source/module_hsolver/diago_cg.cpp
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Expand Up @@ -591,6 +591,7 @@ void DiagoCG<T, Device>::diag(
namespace hsolver {
template class DiagoCG<std::complex<float>, psi::DEVICE_CPU>;
template class DiagoCG<std::complex<double>, psi::DEVICE_CPU>;
// template class DiagoCG<double, psi::DEVICE_CPU>;
#if ((defined __CUDA) || (defined __ROCM))
template class DiagoCG<std::complex<float>, psi::DEVICE_GPU>;
template class DiagoCG<std::complex<double>, psi::DEVICE_GPU>;
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10 changes: 10 additions & 0 deletions source/module_hsolver/diago_iter_assist.h
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Expand Up @@ -18,6 +18,10 @@ class DiagoIterAssist
static Real PW_DIAG_THR;
static int PW_DIAG_NMAX;

static Real LCAO_DIAG_THR;
static int LCAO_DIAG_NMAX;


/// average steps of last cg diagonalization for each band.
static Real avg_iter;
static bool need_subspace;
Expand Down Expand Up @@ -90,6 +94,12 @@ int DiagoIterAssist<T, Device>::PW_DIAG_NMAX = 30;
template<typename T, typename Device>
typename DiagoIterAssist<T, Device>::Real DiagoIterAssist<T, Device>::PW_DIAG_THR = 1.0e-2;

template<typename T, typename Device>
int DiagoIterAssist<T, Device>::LCAO_DIAG_NMAX = 50;

template<typename T, typename Device>
typename DiagoIterAssist<T, Device>::Real DiagoIterAssist<T, Device>::LCAO_DIAG_THR = 1.0e-12;

template<typename T, typename Device>
bool DiagoIterAssist<T, Device>::need_subspace = false;

Expand Down
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