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Refactor: remove Hloc, Hloc2, Sloc, Sloc2 in LCAO_Matrix (deepmodelin…
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…g#4574)

* Refactor: remove Hloc, Hloc2, Sloc, Sloc2 in LCAO_Matrix

* [pre-commit.ci lite] apply automatic fixes

* [pre-commit.ci lite] apply automatic fixes

* Fix: compiling error in GNU and CUDA

* [pre-commit.ci lite] apply automatic fixes

* Fix: compiling error in CUDA

* Fix: bug in Overlap<OperatorLCAO>

* Revert "[pre-commit.ci lite] apply automatic fixes"

This reverts commit 1211fc3.

* [pre-commit.ci lite] apply automatic fixes

* Refactor: remove LM in DFTU

* [pre-commit.ci lite] apply automatic fixes

---------

Co-authored-by: dyzheng <[email protected]>
Co-authored-by: pre-commit-ci-lite[bot] <117423508+pre-commit-ci-lite[bot]@users.noreply.github.com>
Co-authored-by: Mohan Chen <[email protected]>
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@dyzheng @pre-commit-ci-lite @mohanchen
4 people authored Jul 6, 2024
1 parent e5b5db2 commit 08518df
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Showing 76 changed files with 842 additions and 1,588 deletions.
1 change: 0 additions & 1 deletion source/Makefile.Objects
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Original file line number Diff line number Diff line change
Expand Up @@ -527,7 +527,6 @@ OBJS_LCAO=DM_gamma.o\
LCAO_set_fs.o\
LCAO_set_st.o\
LCAO_nl_mu.o\
LCAO_nl_beta.o\
LCAO_nnr.o\
LCAO_set_zero.o\
LCAO_allocate.o\
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17 changes: 8 additions & 9 deletions source/module_esolver/esolver_ks_lcao.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -212,7 +212,7 @@ void ESolver_KS_LCAO<TK, TR>::before_all_runners(Input& inp, UnitCell& ucell) {

// 8) initialize DFT+U
if (GlobalV::dft_plus_u) {
GlobalC::dftu.init(ucell, this->LM, this->kv.get_nks());
GlobalC::dftu.init(ucell, this->LM.ParaV, this->kv.get_nks());
}

// 9) initialize ppcell
Expand Down Expand Up @@ -1010,22 +1010,21 @@ void ESolver_KS_LCAO<TK, TR>::iter_finish(int iter) {
&& (!GlobalC::exx_info.info_global.separate_loop
|| iter == 1)) // to avoid saving the same value repeatedly
{
std::vector<TK> Hexxk_save(this->orb_con.ParaV.get_local_size());
hamilt::HS_Matrix_K<TK> Hexxk_save(&this->orb_con.ParaV, 1);
for (int ik = 0; ik < this->kv.get_nks(); ++ik) {
ModuleBase::GlobalFunc::ZEROS(Hexxk_save.data(), Hexxk_save.size());
Hexxk_save.set_zero_hk();

hamilt::OperatorEXX<hamilt::OperatorLCAO<TK, TR>> opexx_save(
&this->LM,
nullptr,
&Hexxk_save,
this->kv);
hamilt::OperatorEXX<hamilt::OperatorLCAO<TK, TR>> opexx_save(&Hexxk_save,
&this->LM,
nullptr,
this->kv);

opexx_save.contributeHk(ik);

GlobalC::restart.save_disk("Hexx",
ik,
this->orb_con.ParaV.get_local_size(),
Hexxk_save.data());
Hexxk_save.get_hk());
}
if (GlobalV::MY_RANK == 0) {
GlobalC::restart.save_disk("Eexx", 0, 1, &this->pelec->f_en.exx);
Expand Down
13 changes: 6 additions & 7 deletions source/module_esolver/esolver_ks_lcao_elec.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -170,6 +170,7 @@ void ESolver_KS_LCAO<TK, TR>::beforesolver(const int istep) {
GlobalV::GAMMA_ONLY_LOCAL ? &(this->GG) : nullptr,
GlobalV::GAMMA_ONLY_LOCAL ? nullptr : &(this->GK),
&(this->LM),
&this->orb_con.ParaV,
this->pelec->pot,
this->kv,
two_center_bundle_,
Expand Down Expand Up @@ -520,11 +521,9 @@ void ESolver_KS_LCAO<std::complex<double>, double>::get_S(void) {

this->RA.for_2d(this->orb_con.ParaV, GlobalV::GAMMA_ONLY_LOCAL);

this->LM.ParaV = &this->orb_con.ParaV;

if (this->p_hamilt == nullptr) {
this->p_hamilt = new hamilt::HamiltLCAO<std::complex<double>, double>(
&this->LM,
&this->orb_con.ParaV,
this->kv,
*(two_center_bundle_.overlap_orb));
dynamic_cast<hamilt::OperatorLCAO<std::complex<double>, double>*>(
Expand Down Expand Up @@ -569,7 +568,7 @@ void ESolver_KS_LCAO<std::complex<double>, std::complex<double>>::get_S(void) {
if (this->p_hamilt == nullptr) {
this->p_hamilt = new hamilt::HamiltLCAO<std::complex<double>,
std::complex<double>>(
&this->LM,
&this->orb_con.ParaV,
this->kv,
*(two_center_bundle_.overlap_orb));
dynamic_cast<
Expand All @@ -593,12 +592,12 @@ void ESolver_KS_LCAO<std::complex<double>, std::complex<double>>::get_S(void) {
}

template <typename TK, typename TR>
void ESolver_KS_LCAO<TK, TR>::nscf(void) {
void ESolver_KS_LCAO<TK, TR>::nscf() {
ModuleBase::TITLE("ESolver_KS_LCAO", "nscf");

std::cout << " NON-SELF CONSISTENT CALCULATIONS" << std::endl;

time_t time_start = std::time(NULL);
time_t time_start = std::time(nullptr);

#ifdef __EXX
#ifdef __MPI
Expand Down Expand Up @@ -631,7 +630,7 @@ void ESolver_KS_LCAO<TK, TR>::nscf(void) {
"HSolver has not been initialed!");
}

time_t time_finish = std::time(NULL);
time_t time_finish = std::time(nullptr);
ModuleBase::GlobalFunc::OUT_TIME("cal_bands", time_start, time_finish);

GlobalV::ofs_running << " end of band structure calculation " << std::endl;
Expand Down
3 changes: 2 additions & 1 deletion source/module_esolver/esolver_ks_lcao_tmpfunc.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -19,7 +19,8 @@ namespace ModuleESolver
GlobalC::dftu.cal_occup_m_gamma(
iter,
dm,
this->p_chgmix->get_mixing_beta());
this->p_chgmix->get_mixing_beta(),
this->p_hamilt);
}

//! dftu occupation matrix for multiple k-points using dm(complex)
Expand Down
2 changes: 1 addition & 1 deletion source/module_hamilt_general/matrixblock.h
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Original file line number Diff line number Diff line change
Expand Up @@ -12,7 +12,7 @@ template <typename T> struct MatrixBlock
T* p;
size_t row;
size_t col;
int* desc;
const int* desc;
};

} // namespace hamilt
Expand Down
3 changes: 1 addition & 2 deletions source/module_hamilt_lcao/hamilt_lcaodft/CMakeLists.txt
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Original file line number Diff line number Diff line change
Expand Up @@ -36,8 +36,7 @@ if(ENABLE_LCAO)
LCAO_nnr.cpp
LCAO_set_fs.cpp
LCAO_set_st.cpp
LCAO_nl_mu.cpp
LCAO_nl_beta.cpp
LCAO_nl_mu.cpp
LCAO_set_zero.cpp
LCAO_allocate.cpp
record_adj.cpp
Expand Down
9 changes: 3 additions & 6 deletions source/module_hamilt_lcao/hamilt_lcaodft/FORCE_STRESS.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -240,7 +240,6 @@ void Force_Stress_LCAO<T>::getForceStress(const bool isforce,
if (GlobalV::dft_plus_u == 2)
{
GlobalC::dftu.force_stress(pelec,
lm,
pv,
fsr, // mohan 2024-06-16
force_dftu,
Expand All @@ -249,15 +248,13 @@ void Force_Stress_LCAO<T>::getForceStress(const bool isforce,
}
else
{
hamilt::DFTU<hamilt::OperatorLCAO<T, double>> tmp_dftu(&lm,
hamilt::DFTU<hamilt::OperatorLCAO<T, double>> tmp_dftu(nullptr, // HK and SK are not used for force&stress
kv.kvec_d,
nullptr,
nullptr,
nullptr, // HR are not used for force&stress
GlobalC::ucell,
&GlobalC::GridD,
two_center_bundle.overlap_orb_onsite.get(),
&GlobalC::dftu,
*(lm.ParaV));
&GlobalC::dftu);

tmp_dftu.cal_force_stress(isforce, isstress, force_dftu, stress_dftu);
}
Expand Down
17 changes: 9 additions & 8 deletions source/module_hamilt_lcao/hamilt_lcaodft/FORCE_gamma.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -77,7 +77,7 @@ void Force_LCAO<double>::allocate(const Parallel_Orbitals& pv,
pv,
two_center_bundle,
&GlobalC::GridD,
lm.Sloc.data());
nullptr);

// calculate dT in LCAP
// allocation dt
Expand All @@ -101,11 +101,11 @@ void Force_LCAO<double>::allocate(const Parallel_Orbitals& pv,
pv,
two_center_bundle,
&GlobalC::GridD,
lm.Hloc_fixed.data());
nullptr);

LCAO_domain::build_Nonlocal_mu_new(lm,
fsr,
lm.Hloc_fixed.data(),
nullptr,
cal_deri,
GlobalC::ucell,
GlobalC::ORB,
Expand All @@ -116,8 +116,9 @@ void Force_LCAO<double>::allocate(const Parallel_Orbitals& pv,
if (INPUT.cal_syns)
{
cal_deri = false;

lm.zeros_HSgamma('S');
ModuleBase::WARNING_QUIT("cal_syns", "this function has been broken and will be fixed later.");
/*
std::vector<double> Sloc(pv.nloc, 0.0);
LCAO_domain::build_ST_new(lm,
fsr,
Expand All @@ -128,7 +129,7 @@ void Force_LCAO<double>::allocate(const Parallel_Orbitals& pv,
pv,
two_center_bundle,
&GlobalC::GridD,
lm.Sloc.data(),
Sloc.data(),
INPUT.cal_syns,
INPUT.dmax);
Expand All @@ -147,7 +148,7 @@ void Force_LCAO<double>::allocate(const Parallel_Orbitals& pv,
GlobalV::DRANK);
ModuleIO::save_mat(0,
lm.Sloc.data(),
Sloc.data(),
GlobalV::NLOCAL,
bit,
GlobalV::out_ndigits,
Expand All @@ -156,7 +157,7 @@ void Force_LCAO<double>::allocate(const Parallel_Orbitals& pv,
"S",
"data-" + std::to_string(0),
pv,
GlobalV::DRANK);
GlobalV::DRANK);*/
}

ModuleBase::timer::tick("Force_LCAO", "allocate");
Expand Down
12 changes: 7 additions & 5 deletions source/module_hamilt_lcao/hamilt_lcaodft/FORCE_k.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -131,7 +131,7 @@ void Force_LCAO<std::complex<double>>::allocate(const Parallel_Orbitals& pv,
// calculate dVnl=<phi|dVnl|dphi> in LCAO
LCAO_domain::build_Nonlocal_mu_new(lm,
fsr,
lm.Hloc_fixed.data(),
nullptr,
cal_deri,
GlobalC::ucell,
GlobalC::ORB,
Expand All @@ -143,6 +143,9 @@ void Force_LCAO<std::complex<double>>::allocate(const Parallel_Orbitals& pv,
{
cal_deri = false;

ModuleBase::WARNING_QUIT("cal_syns",
"This function has been broken and will be fixed later.");

LCAO_domain::build_ST_new(lm,
fsr,
'S',
Expand All @@ -158,10 +161,9 @@ void Force_LCAO<std::complex<double>>::allocate(const Parallel_Orbitals& pv,

for (int ik = 0; ik < nks; ik++)
{
lm.zeros_HSk('S');
lm.folding_fixedH(ik, kvec_d, 1);

bool bit = false; // LiuXh, 2017-03-21
ModuleIO::save_mat(0,
/*ModuleIO::save_mat(0,
lm.Hloc2.data(),
GlobalV::NLOCAL,
bit,
Expand All @@ -183,7 +185,7 @@ void Force_LCAO<std::complex<double>>::allocate(const Parallel_Orbitals& pv,
"S",
"data-" + std::to_string(ik),
pv,
GlobalV::DRANK);
GlobalV::DRANK);*/
}
}

Expand Down
53 changes: 0 additions & 53 deletions source/module_hamilt_lcao/hamilt_lcaodft/LCAO_allocate.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -12,12 +12,6 @@ void divide_HS_in_frag(LCAO_Matrix& lm, const bool isGamma, Parallel_Orbitals& p
//(1), (2): set up matrix division have been moved into ORB_control
// just pass `ParaV` as pointer is enough
lm.ParaV = &pv;
// (3) allocate for S, H_fixed, H, and S_diag
if (isGamma) {
LCAO_domain::allocate_HS_gamma(lm, lm.ParaV->nloc);
} else {
LCAO_domain::allocate_HS_k(lm, lm.ParaV->nloc);
}
#ifdef __DEEPKS
// wenfei 2021-12-19
// preparation for DeePKS
Expand Down Expand Up @@ -48,51 +42,4 @@ void divide_HS_in_frag(LCAO_Matrix& lm, const bool isGamma, Parallel_Orbitals& p
return;
}

void allocate_HS_gamma(LCAO_Matrix& lm, const long& nloc) {
ModuleBase::TITLE("LCAO_Matrix", "allocate_HS_gamma");

ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running, "nloc", nloc);

if (nloc == 0) {
return;
}

// because we initilize in the constructor function
// with dimension '1', so here we reconstruct these
// matrices

lm.Sloc.resize(nloc);
lm.Hloc_fixed.resize(nloc);
lm.Hloc.resize(nloc);

ModuleBase::GlobalFunc::ZEROS(lm.Sloc.data(), nloc);
ModuleBase::GlobalFunc::ZEROS(lm.Hloc_fixed.data(), nloc);
ModuleBase::GlobalFunc::ZEROS(lm.Hloc.data(), nloc);

return;
}

void allocate_HS_k(LCAO_Matrix& lm, const long& nloc) {
ModuleBase::TITLE("LCAO_Matrix", "allocate_HS_k");

ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running, "nloc", nloc);

if (nloc == 0) {
return; // mohan fix bug 2012-05-25
}

// because we initilize in the constructor function
// with dimension '1', so here we reconstruct these
// matrices
lm.Sloc2.resize(nloc);
lm.Hloc_fixed2.resize(nloc);
lm.Hloc2.resize(nloc);

ModuleBase::GlobalFunc::ZEROS(lm.Sloc2.data(), nloc);
ModuleBase::GlobalFunc::ZEROS(lm.Hloc_fixed2.data(), nloc);
ModuleBase::GlobalFunc::ZEROS(lm.Hloc2.data(), nloc);

return;
}

}
12 changes: 0 additions & 12 deletions source/module_hamilt_lcao/hamilt_lcaodft/LCAO_domain.h
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Original file line number Diff line number Diff line change
Expand Up @@ -16,14 +16,6 @@
namespace LCAO_domain
{

// can used in gamma algorithm.
void build_Nonlocal_beta_new(LCAO_Matrix& lm,
double* Hloc,
const UnitCell& ucell,
const LCAO_Orbitals& orb,
const TwoCenterIntegrator& intor_orb_beta,
Grid_Driver* GridD);

void build_Nonlocal_mu_new(LCAO_Matrix& lm,
ForceStressArrays& fsr, // mohan 2024-06-16
double* HlocR,
Expand Down Expand Up @@ -173,10 +165,6 @@ void zeros_HSR(const char& mtype, LCAO_HS_Arrays& HS_arrays);

void divide_HS_in_frag(LCAO_Matrix& lm, const bool isGamma, Parallel_Orbitals& pv, const int& nks);

void allocate_HS_k(LCAO_Matrix& lm, const long& nloc);

void allocate_HS_gamma(LCAO_Matrix& lm, const long& nloc);

} // namespace LCAO_domain

#endif
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