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Refactor: remove out_mat_dh, out_mat_t, out_mat_hsR, out_mat_hs from HSolverLCAO #5058

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Merged
merged 4 commits into from
Sep 6, 2024
Merged

Refactor: remove out_mat_dh, out_mat_t, out_mat_hsR, out_mat_hs from HSolverLCAO #5058

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f190f7f
remove out_mat_dh in hsolver-lcao
haozhihan Sep 5, 2024
89750d9
remove out_mat_t, out_mat_hsR, out_mat_hs from HSolverLCAO
haozhihan Sep 6, 2024
ac174f3
Merge branch 'develop' into hsolver-lcao
haozhihan Sep 6, 2024
a0ba5d0
Merge branch 'develop' into hsolver-lcao
haozhihan Sep 6, 2024
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10 changes: 5 additions & 5 deletions source/module_esolver/esolver_ks_lcao.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -808,13 +808,13 @@ void ESolver_KS_LCAO<TK, TR>::update_pot(const int istep, const int iter)
// 1) print Hamiltonian and Overlap matrix
if (this->conv_elec || iter == GlobalV::SCF_NMAX)
{
if (!GlobalV::GAMMA_ONLY_LOCAL && (hsolver::HSolverLCAO<TK>::out_mat_hs[0] || GlobalV::deepks_v_delta))
if (!GlobalV::GAMMA_ONLY_LOCAL && (PARAM.inp.out_mat_hs[0] || GlobalV::deepks_v_delta))
{
this->GK.renew(true);
}
for (int ik = 0; ik < this->kv.get_nks(); ++ik)
{
if (hsolver::HSolverLCAO<TK>::out_mat_hs[0]|| GlobalV::deepks_v_delta)
if (PARAM.inp.out_mat_hs[0]|| GlobalV::deepks_v_delta)
{
this->p_hamilt->updateHk(ik);
}
Expand All @@ -828,13 +828,13 @@ void ESolver_KS_LCAO<TK, TR>::update_pot(const int istep, const int iter)

this->p_hamilt->matrix(h_mat, s_mat);

if (hsolver::HSolverLCAO<TK>::out_mat_hs[0])
if (PARAM.inp.out_mat_hs[0])
{
ModuleIO::save_mat(istep,
h_mat.p,
GlobalV::NLOCAL,
bit,
hsolver::HSolverLCAO<TK>::out_mat_hs[1],
PARAM.inp.out_mat_hs[1],
1,
GlobalV::out_app_flag,
"H",
Expand All @@ -845,7 +845,7 @@ void ESolver_KS_LCAO<TK, TR>::update_pot(const int istep, const int iter)
s_mat.p,
GlobalV::NLOCAL,
bit,
hsolver::HSolverLCAO<TK>::out_mat_hs[1],
PARAM.inp.out_mat_hs[1],
1,
GlobalV::out_app_flag,
"S",
Expand Down
8 changes: 4 additions & 4 deletions source/module_esolver/esolver_ks_lcao_tddft.cpp
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Expand Up @@ -239,7 +239,7 @@ void ESolver_KS_LCAO_TDDFT::update_pot(const int istep, const int iter)
}
for (int ik = 0; ik < kv.get_nks(); ++ik)
{
if (hsolver::HSolverLCAO<std::complex<double>>::out_mat_hs[0])
if (PARAM.inp.out_mat_hs[0])
{
this->p_hamilt->updateHk(ik);
}
Expand All @@ -250,13 +250,13 @@ void ESolver_KS_LCAO_TDDFT::update_pot(const int istep, const int iter)
{
hamilt::MatrixBlock<complex<double>> h_mat, s_mat;
this->p_hamilt->matrix(h_mat, s_mat);
if (hsolver::HSolverLCAO<std::complex<double>>::out_mat_hs[0])
if (PARAM.inp.out_mat_hs[0])
{
ModuleIO::save_mat(istep,
h_mat.p,
GlobalV::NLOCAL,
bit,
hsolver::HSolverLCAO<std::complex<double>>::out_mat_hs[1],
PARAM.inp.out_mat_hs[1],
1,
GlobalV::out_app_flag,
"H",
Expand All @@ -268,7 +268,7 @@ void ESolver_KS_LCAO_TDDFT::update_pot(const int istep, const int iter)
s_mat.p,
GlobalV::NLOCAL,
bit,
hsolver::HSolverLCAO<std::complex<double>>::out_mat_hs[1],
PARAM.inp.out_mat_hs[1],
1,
GlobalV::out_app_flag,
"S",
Expand Down
26 changes: 13 additions & 13 deletions source/module_esolver/lcao_fun.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -52,19 +52,19 @@ namespace ModuleESolver
template <typename TK, typename TR>
ModuleIO::Output_Mat_Sparse<TK> ESolver_KS_LCAO<TK, TR>::create_Output_Mat_Sparse(int istep)
{
return ModuleIO::Output_Mat_Sparse<TK>(hsolver::HSolverLCAO<TK>::out_mat_hsR,
hsolver::HSolverLCAO<TK>::out_mat_dh,
hsolver::HSolverLCAO<TK>::out_mat_t,
PARAM.inp.out_mat_r,
istep,
this->pelec->pot->get_effective_v(),
this->pv,
this->GK, // mohan add 2024-04-01
two_center_bundle_,
orb_,
GlobalC::GridD, // mohan add 2024-04-06
this->kv,
this->p_hamilt);
return ModuleIO::Output_Mat_Sparse<TK>(PARAM.inp.out_mat_hs2,
PARAM.inp.out_mat_dh,
PARAM.inp.out_mat_t,
PARAM.inp.out_mat_r,
istep,
this->pelec->pot->get_effective_v(),
this->pv,
this->GK, // mohan add 2024-04-01
two_center_bundle_,
orb_,
GlobalC::GridD, // mohan add 2024-04-06
this->kv,
this->p_hamilt);
}

//------------------------------------------------------------------------------
Expand Down
4 changes: 3 additions & 1 deletion source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/operator_lcao.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -5,6 +5,8 @@
#include "module_hamilt_lcao/module_hcontainer/hcontainer_funcs.h"
#include "module_hsolver/hsolver_lcao.h"

#include "module_parameter/parameter.h"

#ifdef __ELPA
#include "module_hsolver/diago_elpa.h"
#include "module_hsolver/diago_elpa_native.h"
Expand All @@ -16,7 +18,7 @@ template <>
void OperatorLCAO<double, double>::get_hs_pointers() {
ModuleBase::timer::tick("OperatorLCAO", "get_hs_pointers");
this->hmatrix_k = this->hsk->get_hk();
if ((this->new_e_iteration && ik == 0) || hsolver::HSolverLCAO<double>::out_mat_hs[0])
if ((this->new_e_iteration && ik == 0) || PARAM.inp.out_mat_hs[0])
{
if (this->smatrix_k == nullptr)
{
Expand Down
14 changes: 0 additions & 14 deletions source/module_hsolver/hsolver_lcao.h
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Original file line number Diff line number Diff line change
Expand Up @@ -19,11 +19,6 @@ class HSolverLCAO
const std::string method_in,
const bool skip_charge);

static std::vector<int> out_mat_hs; // mohan add 2010-09-02
static int out_mat_hsR; // LiuXh add 2019-07-16
static int out_mat_t;
static int out_mat_dh;

private:
void hamiltSolvePsiK(hamilt::Hamilt<T>* hm, psi::Psi<T>& psi, double* eigenvalue);

Expand All @@ -41,15 +36,6 @@ class HSolverLCAO
std::string method = "none";
};

template <typename T, typename Device>
std::vector<int> HSolverLCAO<T, Device>::out_mat_hs = {0, 8};
template <typename T, typename Device>
int HSolverLCAO<T, Device>::out_mat_hsR = 0;
template <typename T, typename Device>
int HSolverLCAO<T, Device>::out_mat_t = 0;
template <typename T, typename Device>
int HSolverLCAO<T, Device>::out_mat_dh = 0;

template <typename T>
inline T my_conj(T value)
{
Expand Down
9 changes: 1 addition & 8 deletions source/module_io/input_conv.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -561,14 +561,7 @@ void Input_Conv::Convert()
GlobalV::out_app_flag = PARAM.inp.out_app_flag;

#ifdef __LCAO
hsolver::HSolverLCAO<double>::out_mat_hs = PARAM.inp.out_mat_hs;
hsolver::HSolverLCAO<double>::out_mat_hsR = PARAM.inp.out_mat_hs2; // LiuXh add 2019-07-16
hsolver::HSolverLCAO<double>::out_mat_t = PARAM.inp.out_mat_t;
hsolver::HSolverLCAO<double>::out_mat_dh = PARAM.inp.out_mat_dh;
hsolver::HSolverLCAO<std::complex<double>>::out_mat_hs = PARAM.inp.out_mat_hs;
hsolver::HSolverLCAO<std::complex<double>>::out_mat_hsR = PARAM.inp.out_mat_hs2; // LiuXh add 2019-07-16
hsolver::HSolverLCAO<std::complex<double>>::out_mat_t = PARAM.inp.out_mat_t;
hsolver::HSolverLCAO<std::complex<double>>::out_mat_dh = PARAM.inp.out_mat_dh;

if (GlobalV::GAMMA_ONLY_LOCAL)
{
elecstate::ElecStateLCAO<double>::out_wfc_lcao = PARAM.inp.out_wfc_lcao;
Expand Down