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Refactor: remove GlobalC::solvent_model #5735

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merged 4 commits into from
Dec 16, 2024
Merged

Refactor: remove GlobalC::solvent_model #5735

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a92991a
Refactor: remove GlobalC::solvent_model
YuLiu98 Dec 16, 2024
6f18de4
Merge branch 'develop' of https://github.com/deepmodeling/abacus-deve…
YuLiu98 Dec 16, 2024
803408d
Test: update unittests
YuLiu98 Dec 16, 2024
2e9417f
[pre-commit.ci lite] apply automatic fixes
pre-commit-ci-lite[bot] Dec 16, 2024
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4 changes: 2 additions & 2 deletions source/module_elecstate/elecstate_energy_terms.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -26,12 +26,12 @@ double ElecState::get_etot_gatefield()

double ElecState::get_solvent_model_Ael()
{
return GlobalC::solvent_model.Ael;
return surchem::Ael;
}

double ElecState::get_solvent_model_Acav()
{
return GlobalC::solvent_model.Acav;
return surchem::Acav;
}

double ElecState::get_dftu_energy()
Expand Down
4 changes: 2 additions & 2 deletions source/module_elecstate/potentials/efield.cpp
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Expand Up @@ -34,7 +34,7 @@ ModuleBase::matrix Efield::add_efield(const UnitCell& cell,
const ModulePW::PW_Basis* rho_basis,
const int& nspin,
const double* const* const rho,
surchem& solvent)
const surchem& solvent)
{
ModuleBase::TITLE("Efield", "add_efield");
ModuleBase::timer::tick("Efield", "add_efield");
Expand Down Expand Up @@ -202,7 +202,7 @@ double Efield::cal_elec_dipole(const UnitCell& cell,

double Efield::cal_induced_dipole(const UnitCell& cell,
const ModulePW::PW_Basis* rho_basis,
surchem& solvent,
const surchem& solvent,
const double& bmod)
{
double induced_dipole = 0;
Expand Down
17 changes: 10 additions & 7 deletions source/module_elecstate/potentials/efield.h
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Original file line number Diff line number Diff line change
@@ -1,9 +1,10 @@
#ifndef EFIELD_H
#define EFIELD_H

#include "module_cell/unitcell.h"
#include "module_basis/module_pw/pw_basis.h"
#include "module_cell/unitcell.h"
#include "module_hamilt_general/module_surchem/surchem.h"
#include "module_parameter/parameter.h"

namespace elecstate
{
Expand All @@ -17,7 +18,7 @@ class Efield
const ModulePW::PW_Basis* rho_basis,
const int& nspin,
const double* const* const rho,
surchem& solvent);
const surchem& solvent);

static double cal_elec_dipole(const UnitCell& cell,
const ModulePW::PW_Basis* rho_basis,
Expand All @@ -29,7 +30,7 @@ class Efield

static double cal_induced_dipole(const UnitCell& cell,
const ModulePW::PW_Basis* rho_basis,
surchem& solvent,
const surchem& solvent,
const double& bmod);

static double saw_function(const double &a, const double &b, const double &x);
Expand Down Expand Up @@ -59,7 +60,8 @@ namespace elecstate
class PotEfield : public PotBase
{
public:
PotEfield(const ModulePW::PW_Basis* rho_basis_in, const UnitCell* ucell_in, bool dipole) : ucell_(ucell_in)
PotEfield(const ModulePW::PW_Basis* rho_basis_in, const UnitCell* ucell_in, const surchem* solvent_in, bool dipole)
: ucell_(ucell_in), solvent_(solvent_in)
{
this->rho_basis_ = rho_basis_in;
if (!dipole)
Expand All @@ -81,7 +83,7 @@ class PotEfield : public PotBase
const_cast<const ModulePW::PW_Basis*>(rho_basis_),
PARAM.inp.nspin,
nullptr,
GlobalC::solvent_model);
*solvent_);
for (int ir = 0; ir < rho_basis_->nrxx; ++ir)
{
vl_pseudo[ir] += v_efield(0, ir);
Expand All @@ -94,11 +96,12 @@ class PotEfield : public PotBase
const_cast<const ModulePW::PW_Basis*>(rho_basis_),
v_eff.nr,
chg->rho,
GlobalC::solvent_model);
*solvent_);
}

private:
const UnitCell *ucell_ = nullptr;
const UnitCell* ucell_ = nullptr;
const surchem* solvent_ = nullptr;
};

} // namespace elecstate
Expand Down
4 changes: 3 additions & 1 deletion source/module_elecstate/potentials/potential_new.cpp
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Expand Up @@ -23,9 +23,11 @@ Potential::Potential(const ModulePW::PW_Basis* rho_basis_in,
const UnitCell* ucell_in,
const ModuleBase::matrix* vloc_in,
Structure_Factor* structure_factors_in,
surchem* solvent_in,
double* etxc_in,
double* vtxc_in)
: ucell_(ucell_in), vloc_(vloc_in), structure_factors_(structure_factors_in), etxc_(etxc_in), vtxc_(vtxc_in)
: ucell_(ucell_in), vloc_(vloc_in), structure_factors_(structure_factors_in), solvent_(solvent_in), etxc_(etxc_in),
vtxc_(vtxc_in)
{
this->rho_basis_ = rho_basis_in;
this->rho_basis_smooth_ = rho_basis_smooth_in;
Expand Down
7 changes: 5 additions & 2 deletions source/module_elecstate/potentials/potential_new.h
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Original file line number Diff line number Diff line change
@@ -1,13 +1,14 @@
#ifndef POTENTIALNEW_H
#define POTENTIALNEW_H

#include <vector>

#include "module_base/complexmatrix.h"
#include "module_hamilt_general/module_surchem/surchem.h"
#include "module_hamilt_pw/hamilt_pwdft/VNL_in_pw.h"
#include "module_hamilt_pw/hamilt_pwdft/structure_factor.h"
#include "pot_base.h"

#include <vector>

namespace elecstate
{
/**
Expand Down Expand Up @@ -58,6 +59,7 @@ class Potential : public PotBase
const UnitCell* ucell_in,
const ModuleBase::matrix* vloc_in,
Structure_Factor* structure_factors_in,
surchem* solvent_in,
double* etxc_in,
double* vtxc_in);
~Potential();
Expand Down Expand Up @@ -211,6 +213,7 @@ class Potential : public PotBase
const UnitCell* ucell_ = nullptr;
const ModuleBase::matrix* vloc_ = nullptr;
Structure_Factor* structure_factors_ = nullptr;
surchem* solvent_ = nullptr;
};

} // namespace elecstate
Expand Down
4 changes: 2 additions & 2 deletions source/module_elecstate/potentials/potential_types.cpp
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Expand Up @@ -47,11 +47,11 @@ PotBase* Potential::get_pot_type(const std::string& pot_type)
return new PotSurChem(this->rho_basis_,
this->structure_factors_,
this->v_effective_fixed.data(),
&GlobalC::solvent_model);
this->solvent_);
}
else if (pot_type == "efield")
{
return new PotEfield(this->rho_basis_, this->ucell_, PARAM.inp.dip_cor_flag);
return new PotEfield(this->rho_basis_, this->ucell_, this->solvent_, PARAM.inp.dip_cor_flag);
}
else if (pot_type == "gatefield")
{
Expand Down
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