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Refactor: Delete additional wavefunction initialization in lcao_others #6887

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Merged
mohanchen merged 1 commit into from
Jan 23, 2026
Merged

Refactor: Delete additional wavefunction initialization in lcao_others #6887

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129 changes: 42 additions & 87 deletions source/source_esolver/lcao_others.cpp
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Original file line number Diff line number Diff line change
@@ -1,27 +1,27 @@
#include "source_lcao/hamilt_lcao.h"
#include "source_lcao/module_dftu/dftu.h"
#include "source_esolver/esolver_ks_lcao.h"
#include "source_estate/cal_ux.h"
#include "source_estate/module_charge/symmetry_rho.h"
#include "source_lcao/hamilt_lcao.h"
#include "source_lcao/module_dftu/dftu.h"
#include "source_pw/module_pwdft/global.h"
//
#include "source_base/formatter.h"
#include "source_base/timer.h"
#include "source_cell/module_neighbor/sltk_atom_arrange.h"
#include "source_cell/module_neighbor/sltk_grid_driver.h"
#include "source_estate/elecstate_lcao.h"
#include "source_estate/module_dm/cal_dm_psi.h"
#include "source_io/berryphase.h"
#include "source_io/get_pchg_lcao.h"
#include "source_io/get_wf_lcao.h"
#include "source_io/write_HS_R.h"
#include "source_io/module_parameter/parameter.h"
#include "source_base/timer.h"
#include "source_cell/module_neighbor/sltk_atom_arrange.h"
#include "source_cell/module_neighbor/sltk_grid_driver.h"
#include "source_io/read_wfc_nao.h"
#include "source_io/write_HS_R.h"
#include "source_io/write_elecstat_pot.h"
#include "source_lcao/LCAO_domain.h"
#include "source_lcao/module_deltaspin/spin_constrain.h"
#include "source_lcao/module_operator_lcao/op_exx_lcao.h"
#include "source_lcao/module_operator_lcao/operator_lcao.h"
#include "source_lcao/module_deltaspin/spin_constrain.h"
#include "source_io/read_wfc_nao.h"
#include "source_io/write_elecstat_pot.h"
#include "source_base/formatter.h"
#include "source_estate/elecstate_lcao.h"
#include "source_estate/module_dm/cal_dm_psi.h"

#ifdef __EXX
#include "source_io/restart_exx_csr.h"
Expand Down Expand Up @@ -90,23 +90,21 @@ void ESolver_KS_LCAO<TK, TR>::others(UnitCell& ucell, const int istep)
PARAM.inp.test_atom_input);

// (3) Periodic condition search for each grid.
gint_info_.reset(
new ModuleGint::GintInfo(
this->pw_big->nbx,
this->pw_big->nby,
this->pw_big->nbz,
this->pw_rho->nx,
this->pw_rho->ny,
this->pw_rho->nz,
0,
0,
this->pw_big->nbzp_start,
this->pw_big->nbx,
this->pw_big->nby,
this->pw_big->nbzp,
orb_.Phi,
ucell,
this->gd));
gint_info_.reset(new ModuleGint::GintInfo(this->pw_big->nbx,
this->pw_big->nby,
this->pw_big->nbz,
this->pw_rho->nx,
this->pw_rho->ny,
this->pw_rho->nz,
0,
0,
this->pw_big->nbzp_start,
this->pw_big->nbx,
this->pw_big->nby,
this->pw_big->nbzp,
orb_.Phi,
ucell,
this->gd));
ModuleGint::Gint::set_gint_info(gint_info_.get());

// (2)For each atom, calculate the adjacent atoms in different cells
Expand All @@ -121,49 +119,8 @@ void ESolver_KS_LCAO<TK, TR>::others(UnitCell& ucell, const int istep)
// this information is used to calculate
// the force.

// init psi
if (this->psi == nullptr)
{
int nsk = 0;
int ncol = 0;
if (PARAM.globalv.gamma_only_local)
{
nsk = PARAM.inp.nspin;
ncol = this->pv.ncol_bands;
if (PARAM.inp.ks_solver == "genelpa" || PARAM.inp.ks_solver == "elpa" || PARAM.inp.ks_solver == "lapack"
|| PARAM.inp.ks_solver == "pexsi" || PARAM.inp.ks_solver == "cusolver"
|| PARAM.inp.ks_solver == "cusolvermp")
{
ncol = this->pv.ncol;
}
}
else
{
nsk = this->kv.get_nks();
#ifdef __MPI
ncol = this->pv.ncol_bands;
#else
ncol = PARAM.inp.nbands;
#endif
}
this->psi = new psi::Psi<TK>(nsk, ncol, this->pv.nrow, this->kv.ngk, true);
}

// init wfc from file
if (istep == 0 && PARAM.inp.init_wfc == "file")
{
if (!ModuleIO::read_wfc_nao(PARAM.globalv.global_readin_dir,
this->pv,
*(this->psi),
this->pelec->ekb,
this->pelec->wg,
this->pelec->klist->ik2iktot,
this->pelec->klist->get_nkstot(),
PARAM.inp.nspin))
{
ModuleBase::WARNING_QUIT("ESolver_KS_LCAO::others", "read wfc nao failed");
}
}
// init psi deleted by taoni 2026-01-23
// don't need to since initialized in LCAO_domain::set_psi_occ_dm_chg in before_all_runners

// init Hamiltonian
if (this->p_hamilt != nullptr)
Expand All @@ -173,21 +130,19 @@ void ESolver_KS_LCAO<TK, TR>::others(UnitCell& ucell, const int istep)
}
if (this->p_hamilt == nullptr)
{
this->p_hamilt = new hamilt::HamiltLCAO<TK, TR>(
ucell,
this->gd,
&this->pv,
this->pelec->pot,
this->kv,
two_center_bundle_,
orb_,
this->dmat.dm,
&this->dftu,
this->deepks,
istep,
this->exx_nao);
}

this->p_hamilt = new hamilt::HamiltLCAO<TK, TR>(ucell,
this->gd,
&this->pv,
this->pelec->pot,
this->kv,
two_center_bundle_,
orb_,
this->dmat.dm,
&this->dftu,
this->deepks,
istep,
this->exx_nao);
}

// for each ionic step, the overlap <phi|alpha> must be rebuilt
// since it depends on ionic positions
Expand Down
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