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Refactor: Move if (PARAM.inp.nspin == 4) into cal_ux(ucell). #5637

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Merged
merged 3 commits into from
Nov 29, 2024
Merged

Refactor: Move if (PARAM.inp.nspin == 4) into cal_ux(ucell). #5637

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de24ce3
Refactor: Move if (PARAM.inp.nspin == 4) into cal_ux().
sunliang98 Nov 28, 2024
196dc80
[pre-commit.ci lite] apply automatic fixes
pre-commit-ci-lite[bot] Nov 28, 2024
f67dbd0
Merge branch 'develop' into cell
sunliang98 Nov 28, 2024
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2 changes: 2 additions & 0 deletions source/module_cell/test/unitcell_test.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -1035,6 +1035,7 @@ TEST_F(UcellTest, CalUx1)
ucell->atoms[0].m_loc_[0].set(0, -1, 0);
ucell->atoms[1].m_loc_[0].set(1, 1, 1);
ucell->atoms[1].m_loc_[1].set(0, 0, 0);
PARAM.input.nspin = 4;
elecstate::cal_ux(*ucell);
EXPECT_FALSE(ucell->magnet.lsign_);
EXPECT_DOUBLE_EQ(ucell->magnet.ux_[0], 0);
Expand All @@ -1051,6 +1052,7 @@ TEST_F(UcellTest, CalUx2)
ucell->atoms[1].m_loc_[0].set(1, 1, 1);
ucell->atoms[1].m_loc_[1].set(0, 0, 0);
//(0,0,0) is also parallel to (1,1,1)
PARAM.input.nspin = 4;
elecstate::cal_ux(*ucell);
EXPECT_TRUE(ucell->magnet.lsign_);
EXPECT_NEAR(ucell->magnet.ux_[0], 0.57735, 1e-5);
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6 changes: 6 additions & 0 deletions source/module_elecstate/cal_ux.cpp
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@@ -1,8 +1,14 @@
#include "cal_ux.h"
#include "module_parameter/parameter.h"

namespace elecstate {

void cal_ux(UnitCell& ucell) {
if (PARAM.inp.nspin != 4)
{
return;
}

double amag, uxmod;
int starting_it = 0;
int starting_ia = 0;
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1 change: 1 addition & 0 deletions source/module_elecstate/cal_ux.h
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Expand Up @@ -5,6 +5,7 @@

namespace elecstate {

// Only for npsin = 4
void cal_ux(UnitCell& ucell);

bool judge_parallel(double a[3], ModuleBase::Vector3<double> b);
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10 changes: 2 additions & 8 deletions source/module_esolver/esolver_ks_lcao.cpp
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Expand Up @@ -605,10 +605,7 @@ void ESolver_KS_LCAO<TK, TR>::iter_init(UnitCell& ucell, const int istep, const
// rho1 and rho2 are the same rho.
// ~~~~~~~~~~~~~~~~~~~~~~~~~~~~

if (PARAM.inp.nspin == 4)
{
elecstate::cal_ux(ucell);
}
elecstate::cal_ux(ucell);

//! update the potentials by using new electron charge density
this->pelec->pot->update_from_charge(this->pelec->charge, &ucell);
Expand Down Expand Up @@ -841,10 +838,7 @@ void ESolver_KS_LCAO<TK, TR>::update_pot(UnitCell& ucell, const int istep, const

if (!this->conv_esolver)
{
if (PARAM.inp.nspin == 4)
{
elecstate::cal_ux(ucell);
}
elecstate::cal_ux(ucell);
this->pelec->pot->update_from_charge(this->pelec->charge, &ucell);
this->pelec->f_en.descf = this->pelec->cal_delta_escf();
}
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5 changes: 1 addition & 4 deletions source/module_esolver/esolver_ks_lcao_tddft.cpp
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Expand Up @@ -238,10 +238,7 @@ void ESolver_KS_LCAO_TDDFT::update_pot(UnitCell& ucell, const int istep, const i
// Calculate new potential according to new Charge Density
if (!this->conv_esolver)
{
if (PARAM.inp.nspin == 4)
{
elecstate::cal_ux(ucell);
}
elecstate::cal_ux(ucell);
this->pelec->pot->update_from_charge(this->pelec->charge, &ucell);
this->pelec->f_en.descf = this->pelec->cal_delta_escf();
}
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10 changes: 2 additions & 8 deletions source/module_esolver/esolver_ks_pw.cpp
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Expand Up @@ -298,10 +298,7 @@ void ESolver_KS_PW<T, Device>::before_scf(UnitCell& ucell, const int istep)

//! cal_ux should be called before init_scf because
//! the direction of ux is used in noncoline_rho
if (PARAM.inp.nspin == 4)
{
elecstate::cal_ux(ucell);
}
elecstate::cal_ux(ucell);

//! calculate the total local pseudopotential in real space
this->pelec->init_scf(istep, this->sf.strucFac, this->ppcell.numeric, ucell.symm, (void*)this->pw_wfc);
Expand Down Expand Up @@ -472,10 +469,7 @@ void ESolver_KS_PW<T, Device>::update_pot(UnitCell& ucell, const int istep, cons
{
if (!this->conv_esolver)
{
if (PARAM.inp.nspin == 4)
{
elecstate::cal_ux(ucell);
}
elecstate::cal_ux(ucell);
this->pelec->pot->update_from_charge(this->pelec->charge, &ucell);
this->pelec->f_en.descf = this->pelec->cal_delta_escf();
#ifdef __MPI
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5 changes: 1 addition & 4 deletions source/module_esolver/esolver_of.cpp
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Expand Up @@ -310,10 +310,7 @@ void ESolver_OF::before_opt(const int istep, UnitCell& ucell)
void ESolver_OF::update_potential(UnitCell& ucell)
{
// (1) get dL/dphi
if (PARAM.inp.nspin == 4)
{
elecstate::cal_ux(ucell);
}
elecstate::cal_ux(ucell);

this->pelec->pot->update_from_charge(pelec->charge, &ucell); // Hartree + XC + external
this->kinetic_potential(pelec->charge->rho,
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10 changes: 2 additions & 8 deletions source/module_esolver/esolver_of_tool.cpp
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Expand Up @@ -133,10 +133,7 @@ void ESolver_OF::cal_potential(double* ptemp_phi, double* rdLdphi, UnitCell& uce
}
}

if (PARAM.inp.nspin == 4)
{
elecstate::cal_ux(ucell);
}
elecstate::cal_ux(ucell);
this->pelec->pot->update_from_charge(this->ptemp_rho_, &ucell);
ModuleBase::matrix& vr_eff = this->pelec->pot->get_effective_v();

Expand Down Expand Up @@ -173,10 +170,7 @@ void ESolver_OF::cal_dEdtheta(double** ptemp_phi, Charge* temp_rho, UnitCell& uc
{
double* dphi_dtheta = new double[this->pw_rho->nrxx];

if (PARAM.inp.nspin == 4)
{
elecstate::cal_ux(ucell);
}
elecstate::cal_ux(ucell);
this->pelec->pot->update_from_charge(temp_rho, &ucell);
ModuleBase::matrix& vr_eff = this->pelec->pot->get_effective_v();

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5 changes: 1 addition & 4 deletions source/module_esolver/lcao_before_scf.cpp
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Expand Up @@ -245,10 +245,7 @@ void ESolver_KS_LCAO<TK, TR>::before_scf(UnitCell& ucell, const int istep)
// cal_ux should be called before init_scf because
// the direction of ux is used in noncoline_rho
//=========================================================
if (PARAM.inp.nspin == 4)
{
elecstate::cal_ux(ucell);
}
elecstate::cal_ux(ucell);

// Peize Lin add 2016-12-03
#ifdef __EXX // set xc type before the first cal of xc in pelec->init_scf
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5 changes: 1 addition & 4 deletions source/module_esolver/lcao_others.cpp
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Expand Up @@ -246,10 +246,7 @@ void ESolver_KS_LCAO<TK, TR>::others(UnitCell& ucell, const int istep)
// cal_ux should be called before init_scf because
// the direction of ux is used in noncoline_rho
//=========================================================
if (PARAM.inp.nspin == 4)
{
elecstate::cal_ux(ucell);
}
elecstate::cal_ux(ucell);

// pelec should be initialized before these calculations
this->pelec->init_scf(istep, this->sf.strucFac, this->ppcell.numeric, ucell.symm);
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5 changes: 1 addition & 4 deletions source/module_hamilt_pw/hamilt_pwdft/forces_cc.cpp
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Expand Up @@ -71,10 +71,7 @@ void Forces<FPTYPE, Device>::cal_force_cc(ModuleBase::matrix& forcecc,
}
else
{
if (PARAM.inp.nspin == 4)
{
elecstate::cal_ux(ucell_in);
}
elecstate::cal_ux(ucell_in);
const auto etxc_vtxc_v = XC_Functional::v_xc(rho_basis->nrxx, chr, &ucell_in);

// etxc = std::get<0>(etxc_vtxc_v);
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5 changes: 1 addition & 4 deletions source/module_hamilt_pw/hamilt_pwdft/stress_func_cc.cpp
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Expand Up @@ -65,10 +65,7 @@ void Stress_Func<FPTYPE, Device>::stress_cc(ModuleBase::matrix& sigma,
}
else
{
if(PARAM.inp.nspin==4)
{
elecstate::cal_ux(GlobalC::ucell);
}
elecstate::cal_ux(GlobalC::ucell);
const auto etxc_vtxc_v = XC_Functional::v_xc(rho_basis->nrxx, chr, &GlobalC::ucell);
// etxc = std::get<0>(etxc_vtxc_v); // may delete?
// vtxc = std::get<1>(etxc_vtxc_v); // may delete?
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