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Add const to rho_basis in PW forces #5900

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Merged
merged 1 commit into from
Feb 18, 2025
Merged

Add const to rho_basis in PW forces #5900

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6 changes: 3 additions & 3 deletions source/module_hamilt_pw/hamilt_pwdft/forces.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -27,7 +27,7 @@ template <typename FPTYPE, typename Device>
void Forces<FPTYPE, Device>::cal_force(UnitCell& ucell,
ModuleBase::matrix& force,
const elecstate::ElecState& elec,
ModulePW::PW_Basis* rho_basis,
const ModulePW::PW_Basis* const rho_basis,
ModuleSymmetry::Symmetry* p_symm,
Structure_Factor* p_sf,
surchem& solvent,
Expand Down Expand Up @@ -486,7 +486,7 @@ void Forces<FPTYPE, Device>::cal_force(UnitCell& ucell,
template <typename FPTYPE, typename Device>
void Forces<FPTYPE, Device>::cal_force_loc(const UnitCell& ucell,
ModuleBase::matrix& forcelc,
ModulePW::PW_Basis* rho_basis,
const ModulePW::PW_Basis* const rho_basis,
const ModuleBase::matrix& vloc,
const Charge* const chr)
{
Expand Down Expand Up @@ -565,7 +565,7 @@ void Forces<FPTYPE, Device>::cal_force_loc(const UnitCell& ucell,
template <typename FPTYPE, typename Device>
void Forces<FPTYPE, Device>::cal_force_ew(const UnitCell& ucell,
ModuleBase::matrix& forceion,
ModulePW::PW_Basis* rho_basis,
const ModulePW::PW_Basis* const rho_basis,
const Structure_Factor* p_sf)
{
ModuleBase::TITLE("Forces", "cal_force_ew");
Expand Down
16 changes: 8 additions & 8 deletions source/module_hamilt_pw/hamilt_pwdft/forces.h
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Expand Up @@ -37,7 +37,7 @@ class Forces
void cal_force(UnitCell& ucell,
ModuleBase::matrix& force,
const elecstate::ElecState& elec,
ModulePW::PW_Basis* rho_basis,
const ModulePW::PW_Basis* const rho_basis,
ModuleSymmetry::Symmetry* p_symm,
Structure_Factor* p_sf,
surchem& solvent,
Expand All @@ -53,15 +53,15 @@ class Forces

void cal_force_loc(const UnitCell& ucell,
ModuleBase::matrix& forcelc,
ModulePW::PW_Basis* rho_basis,
const ModulePW::PW_Basis* const rho_basis,
const ModuleBase::matrix& vloc,
const Charge* const chr);
void cal_force_ew(const UnitCell& ucell,
ModuleBase::matrix& forceion,
ModulePW::PW_Basis* rho_basis,
const ModulePW::PW_Basis* const rho_basis,
const Structure_Factor* p_sf);
void cal_force_cc(ModuleBase::matrix& forcecc,
ModulePW::PW_Basis* rho_basis,
const ModulePW::PW_Basis* const rho_basis,
const Charge* const chr,
const bool* numeric,
UnitCell& ucell_in);
Expand Down Expand Up @@ -96,13 +96,13 @@ class Forces
const UnitCell& ucell_in,
const psi::Psi<complex<FPTYPE>, Device>* psi_in = nullptr);
void cal_force_scc(ModuleBase::matrix& forcescc,
ModulePW::PW_Basis* rho_basis,
const ModulePW::PW_Basis* const rho_basis,
const ModuleBase::matrix& v_current,
const bool vnew_exist,
const bool* numeric,
const UnitCell& ucell_in);
void cal_force_us(ModuleBase::matrix& forcenl,
ModulePW::PW_Basis* rho_basis,
const ModulePW::PW_Basis* const rho_basis,
const pseudopot_cell_vnl& ppcell_in,
const elecstate::ElecState& elec,
const UnitCell& ucell);
Expand All @@ -113,7 +113,7 @@ class Forces
const FPTYPE* rab,
const FPTYPE* rhoc,
FPTYPE* drhocg,
ModulePW::PW_Basis* rho_basis,
const ModulePW::PW_Basis* const rho_basis,
int type,
const UnitCell& ucell_in); // used in nonlinear core correction stress
void deriv_drhoc_scc(const bool& numeric,
Expand All @@ -122,7 +122,7 @@ class Forces
const FPTYPE* rab,
const FPTYPE* rhoc,
FPTYPE* drhocg,
ModulePW::PW_Basis* rho_basis,
const ModulePW::PW_Basis* const rho_basis,
const UnitCell& ucell_in); // used in nonlinear core correction stress
protected:
Device* ctx = {};
Expand Down
4 changes: 2 additions & 2 deletions source/module_hamilt_pw/hamilt_pwdft/forces_cc.cpp
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Expand Up @@ -31,7 +31,7 @@

template <typename FPTYPE, typename Device>
void Forces<FPTYPE, Device>::cal_force_cc(ModuleBase::matrix& forcecc,
ModulePW::PW_Basis* rho_basis,
const ModulePW::PW_Basis* const rho_basis,
const Charge* const chr,
const bool* numeric,
UnitCell& ucell_in)
Expand Down Expand Up @@ -239,7 +239,7 @@ void Forces<FPTYPE, Device>::deriv_drhoc
const FPTYPE *rab,
const FPTYPE *rhoc,
FPTYPE *drhocg,
ModulePW::PW_Basis* rho_basis,
const ModulePW::PW_Basis* const rho_basis,
int type,
const UnitCell& ucell_in
)
Expand Down
4 changes: 2 additions & 2 deletions source/module_hamilt_pw/hamilt_pwdft/forces_scc.cpp
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Expand Up @@ -24,7 +24,7 @@

template <typename FPTYPE, typename Device>
void Forces<FPTYPE, Device>::cal_force_scc(ModuleBase::matrix& forcescc,
ModulePW::PW_Basis* rho_basis,
const ModulePW::PW_Basis* const rho_basis,
const ModuleBase::matrix& vnew,
const bool vnew_exist,
const bool* numeric,
Expand Down Expand Up @@ -147,7 +147,7 @@ void Forces<FPTYPE, Device>::deriv_drhoc_scc(const bool& numeric,
const FPTYPE* rab,
const FPTYPE* rhoc,
FPTYPE* drhocg,
ModulePW::PW_Basis* rho_basis,
const ModulePW::PW_Basis* const rho_basis,
const UnitCell& ucell_in) {
int igl0 = 0;
double gx = 0;
Expand Down
2 changes: 1 addition & 1 deletion source/module_hamilt_pw/hamilt_pwdft/forces_us.cpp
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Expand Up @@ -15,7 +15,7 @@
// On output: the contribution is added to \(\text{forcenl}\).
template <typename FPTYPE, typename Device>
void Forces<FPTYPE, Device>::cal_force_us(ModuleBase::matrix& forcenl,
ModulePW::PW_Basis* rho_basis,
const ModulePW::PW_Basis* const rho_basis,
const pseudopot_cell_vnl& nlpp,
const elecstate::ElecState& elec,
const UnitCell& ucell)
Expand Down
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