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Refactor: move tmp charge density output to esolver_ks #5592

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Merged
merged 1 commit into from
Nov 25, 2024
Merged

Refactor: move tmp charge density output to esolver_ks #5592

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41 changes: 41 additions & 0 deletions source/module_esolver/esolver_ks.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -2,6 +2,7 @@

#include "module_base/timer.h"
#include "module_cell/cal_atoms_info.h"
#include "module_io/cube_io.h"
#include "module_io/json_output/init_info.h"
#include "module_io/json_output/output_info.h"
#include "module_io/output_log.h"
Expand Down Expand Up @@ -679,6 +680,46 @@ void ESolver_KS<T, Device>::iter_finish(UnitCell& ucell, const int istep, int& i
this->p_chgmix->mixing_restart_last = iter;
std::cout << " SCF restart after this step!" << std::endl;
}

//! output charge density and density matrix
if (this->out_freq_elec && iter % this->out_freq_elec == 0)
{
for (int is = 0; is < PARAM.inp.nspin; is++)
{
double* data = nullptr;
if (PARAM.inp.dm_to_rho)
{
data = this->pelec->charge->rho[is];
}
else
{
data = this->pelec->charge->rho_save[is];
}
std::string fn = PARAM.globalv.global_out_dir + "/tmp_SPIN" + std::to_string(is + 1) + "_CHG.cube";
ModuleIO::write_vdata_palgrid(GlobalC::Pgrid,
data,
is,
PARAM.inp.nspin,
0,
fn,
this->pelec->eferm.get_efval(is),
&(ucell),
3,
1);
if (XC_Functional::get_func_type() == 3 || XC_Functional::get_func_type() == 5)
{
fn = PARAM.globalv.global_out_dir + "/tmp_SPIN" + std::to_string(is + 1) + "_TAU.cube";
ModuleIO::write_vdata_palgrid(GlobalC::Pgrid,
this->pelec->charge->kin_r_save[is],
is,
PARAM.inp.nspin,
0,
fn,
this->pelec->eferm.get_efval(is),
&(ucell));
}
}
}
}

//! Something to do after SCF iterations when SCF is converged or comes to the max iter step.
Expand Down
40 changes: 0 additions & 40 deletions source/module_esolver/esolver_ks_lcao.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -939,46 +939,6 @@ void ESolver_KS_LCAO<TK, TR>::iter_finish(UnitCell& ucell, const int istep, int&
}
#endif

// 4) output charge density and density matrix
if (this->out_freq_elec && iter % this->out_freq_elec == 0)
{
for (int is = 0; is < PARAM.inp.nspin; is++)
{
double* data = nullptr;
if (PARAM.inp.dm_to_rho)
{
data = this->pelec->charge->rho[is];
}
else
{
data = this->pelec->charge->rho_save[is];
}
std::string fn = PARAM.globalv.global_out_dir + "/tmp_SPIN" + std::to_string(is + 1) + "_CHG.cube";
ModuleIO::write_vdata_palgrid(GlobalC::Pgrid,
data,
is,
PARAM.inp.nspin,
0,
fn,
this->pelec->eferm.get_efval(is),
&(ucell),
3,
1);
if (XC_Functional::get_func_type() == 3 || XC_Functional::get_func_type() == 5)
{
fn = PARAM.globalv.global_out_dir + "/tmp_SPIN" + std::to_string(is + 1) + "_TAU.cube";
ModuleIO::write_vdata_palgrid(GlobalC::Pgrid,
this->pelec->charge->kin_r_save[is],
is,
PARAM.inp.nspin,
0,
fn,
this->pelec->eferm.get_efval(is),
&(ucell));
}
}
}

// 6) use the converged occupation matrix for next MD/Relax SCF calculation
if (PARAM.inp.dft_plus_u && this->conv_esolver)
{
Expand Down
40 changes: 0 additions & 40 deletions source/module_esolver/esolver_ks_pw.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -502,48 +502,8 @@ void ESolver_KS_PW<T, Device>::iter_finish(UnitCell& ucell, const int istep, int
GlobalC::ppcell.cal_effective_D(veff, this->pw_rhod, ucell);
}

// 3) Print out charge density
if (this->out_freq_elec && iter % this->out_freq_elec == 0)
{
if (PARAM.inp.out_chg[0] > 0)
{
for (int is = 0; is < PARAM.inp.nspin; is++)
{
double* data = nullptr;
if (PARAM.inp.dm_to_rho)
{
data = this->pelec->charge->rho[is];
}
else
{
data = this->pelec->charge->rho_save[is];
}
std::string fn = PARAM.globalv.global_out_dir + "/tmp_SPIN" + std::to_string(is + 1) + "_CHG.cube";
ModuleIO::write_vdata_palgrid(GlobalC::Pgrid,
data,
is,
PARAM.inp.nspin,
0,
fn,
this->pelec->eferm.get_efval(is),
&(ucell),
3,
1);
if (XC_Functional::get_func_type() == 3 || XC_Functional::get_func_type() == 5)
{
fn = PARAM.globalv.global_out_dir + "/tmp_SPIN" + std::to_string(is + 1) + "_TAU.cube";
ModuleIO::write_vdata_palgrid(GlobalC::Pgrid,
this->pelec->charge->kin_r_save[is],
is,
PARAM.inp.nspin,
0,
fn,
this->pelec->eferm.get_efval(is),
&(ucell));
}
}
}

// 4) Print out electronic wavefunctions
if (PARAM.inp.out_wfc_pw == 1 || PARAM.inp.out_wfc_pw == 2)
{
Expand Down
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