#include <FORCE_STRESS.h>

Collaboration diagram for Force_Stress_LCAO< T >:

Public Member Functions
	Force_Stress_LCAO (Record_adj &ra, const int nat_in)

	~Force_Stress_LCAO ()

void	getForceStress (UnitCell &ucell, const bool isforce, const bool isstress, const bool istestf, const bool istests, const Grid_Driver &gd, Parallel_Orbitals &pv, const elecstate::ElecState pelec, LCAO_domain::Setup_DM< T > &dmat, const psi::Psi< T > psi, const TwoCenterBundle &two_center_bundle, const LCAO_Orbitals &orb, ModuleBase::matrix &fcs, ModuleBase::matrix &scs, const pseudopot_cell_vl &locpp, const Structure_Factor &sf, const K_Vectors &kv, ModulePW::PW_Basis rhopw, surchem &solvent, Setup_DeePKS< T > &deepks, Exx_NAO< T > &exx_nao, ModuleSymmetry::Symmetry symm)

Private Member Functions
void	forceSymmetry (const UnitCell &ucell, ModuleBase::matrix &fcs, ModuleSymmetry::Symmetry *symm)

void	calForcePwPart (UnitCell &ucell, ModuleBase::matrix &fvl_dvl, ModuleBase::matrix &fewalds, ModuleBase::matrix &fcc, ModuleBase::matrix &fscc, const double &etxc, const ModuleBase::matrix &vnew, const bool vnew_exist, const Charge const chr, ModulePW::PW_Basis rhopw, const pseudopot_cell_vl &locpp, const Structure_Factor &sf)

void	integral_part (const bool isGammaOnly, const bool isforce, const bool isstress, const UnitCell &ucell, const Grid_Driver &gd, ForceStressArrays &fsr, const elecstate::ElecState pelec, const elecstate::DensityMatrix< T, double > dm, const psi::Psi< T > *psi, ModuleBase::matrix &foverlap, ModuleBase::matrix &ftvnl_dphi, ModuleBase::matrix &fvnl_dbeta, ModuleBase::matrix &fvl_dphi, ModuleBase::matrix &soverlap, ModuleBase::matrix &stvnl_dphi, ModuleBase::matrix &svnl_dbeta, ModuleBase::matrix &svl_dphi, ModuleBase::matrix &fvnl_dalpha, ModuleBase::matrix &svnl_dalpha, Setup_DeePKS< T > &deepks, const TwoCenterBundle &two_center_bundle, const LCAO_Orbitals &orb, const Parallel_Orbitals &pv, const K_Vectors &kv)

void	calStressPwPart (UnitCell &ucell, ModuleBase::matrix &sigmadvl, ModuleBase::matrix &sigmahar, ModuleBase::matrix &sigmaewa, ModuleBase::matrix &sigmacc, ModuleBase::matrix &sigmaxc, const double &etxc, const Charge const chr, ModulePW::PW_Basis rhopw, const pseudopot_cell_vl &locpp, const Structure_Factor &sf)

void	integral_part (const bool isGammaOnly, const bool isforce, const bool isstress, const UnitCell &ucell, const Grid_Driver &gd, ForceStressArrays &fsr, const elecstate::ElecState pelec, const elecstate::DensityMatrix< double, double > dm, const psi::Psi< double > *psi, ModuleBase::matrix &foverlap, ModuleBase::matrix &ftvnl_dphi, ModuleBase::matrix &fvnl_dbeta, ModuleBase::matrix &fvl_dphi, ModuleBase::matrix &soverlap, ModuleBase::matrix &stvnl_dphi, ModuleBase::matrix &svnl_dbeta, ModuleBase::matrix &svl_dphi, ModuleBase::matrix &fvnl_dalpha, ModuleBase::matrix &svnl_dalpha, Setup_DeePKS< double > &deepks, const TwoCenterBundle &two_center_bundle, const LCAO_Orbitals &orb, const Parallel_Orbitals &pv, const K_Vectors &kv)

void	integral_part (const bool isGammaOnly, const bool isforce, const bool isstress, const UnitCell &ucell, const Grid_Driver &gd, ForceStressArrays &fsr, const elecstate::ElecState pelec, const elecstate::DensityMatrix< std::complex< double >, double > dm, const psi::Psi< std::complex< double > > *psi, ModuleBase::matrix &foverlap, ModuleBase::matrix &ftvnl_dphi, ModuleBase::matrix &fvnl_dbeta, ModuleBase::matrix &fvl_dphi, ModuleBase::matrix &soverlap, ModuleBase::matrix &stvnl_dphi, ModuleBase::matrix &svnl_dbeta, ModuleBase::matrix &svl_dphi, ModuleBase::matrix &fvnl_dalpha, ModuleBase::matrix &svnl_dalpha, Setup_DeePKS< std::complex< double > > &deepks, const TwoCenterBundle &two_center_bundle, const LCAO_Orbitals &orb, const Parallel_Orbitals &pv, const K_Vectors &kv)

Private Attributes
int	nat

Record_adj *	RA

Force_LCAO< T >	flk

Stress_Func< double >	sc_pw

Static Private Attributes
static double	force_invalid_threshold_ev = 0.00

Friends
class	md

class	ions

void	Input_Conv::Convert ()

Constructor & Destructor Documentation

◆ Force_Stress_LCAO()

template<typename T >

Force_Stress_LCAO< T >::Force_Stress_LCAO	(	Record_adj &	ra,
		const int	nat_in
	)

◆ ~Force_Stress_LCAO()

template<typename T >

Force_Stress_LCAO< T >::~Force_Stress_LCAO ( )

Member Function Documentation

◆ calForcePwPart()

template<typename T >

void Force_Stress_LCAO< T >::calForcePwPart	(	UnitCell &	ucell,
		ModuleBase::matrix &	fvl_dvl,
		ModuleBase::matrix &	fewalds,
		ModuleBase::matrix &	fcc,
		ModuleBase::matrix &	fscc,
		const double &	etxc,
		const ModuleBase::matrix &	vnew,
		const bool	vnew_exist,
		const Charge *const	chr,
		ModulePW::PW_Basis *	rhopw,
		const pseudopot_cell_vl &	locpp,
		const Structure_Factor &	sf
	)

private

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◆ calStressPwPart()

template<typename T >

void Force_Stress_LCAO< T >::calStressPwPart	(	UnitCell &	ucell,
		ModuleBase::matrix &	sigmadvl,
		ModuleBase::matrix &	sigmahar,
		ModuleBase::matrix &	sigmaewa,
		ModuleBase::matrix &	sigmacc,
		ModuleBase::matrix &	sigmaxc,
		const double &	etxc,
		const Charge *const	chr,
		ModulePW::PW_Basis *	rhopw,
		const pseudopot_cell_vl &	locpp,
		const Structure_Factor &	sf
	)

private

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◆ forceSymmetry()

template<typename T >

void Force_Stress_LCAO< T >::forceSymmetry	(	const UnitCell &	ucell,
		ModuleBase::matrix &	fcs,
		ModuleSymmetry::Symmetry *	symm
	)

private

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◆ getForceStress()

template<typename T >

void Force_Stress_LCAO< T >::getForceStress	(	UnitCell &	ucell,
		const bool	isforce,
		const bool	isstress,
		const bool	istestf,
		const bool	istests,
		const Grid_Driver &	gd,
		Parallel_Orbitals &	pv,
		const elecstate::ElecState *	pelec,
		LCAO_domain::Setup_DM< T > &	dmat,
		const psi::Psi< T > *	psi,
		const TwoCenterBundle &	two_center_bundle,
		const LCAO_Orbitals &	orb,
		ModuleBase::matrix &	fcs,
		ModuleBase::matrix &	scs,
		const pseudopot_cell_vl &	locpp,
		const Structure_Factor &	sf,
		const K_Vectors &	kv,
		ModulePW::PW_Basis *	rhopw,
		surchem &	solvent,
		Setup_DeePKS< T > &	deepks,
		Exx_NAO< T > &	exx_nao,
		ModuleSymmetry::Symmetry *	symm
	)

stress

atomic forces from integration (4 terms)

forces and stress from vdw

forces from E-field

atomic forces from E-field of rt-TDDFT

atomic forces from gate field

atomic forces from implicit solvation model

atomic forces from DFT+U (Quxin version)

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◆ integral_part() [1/3]

void Force_Stress_LCAO< double >::integral_part	(	const bool	isGammaOnly,
		const bool	isforce,
		const bool	isstress,
		const UnitCell &	ucell,
		const Grid_Driver &	gd,
		ForceStressArrays &	fsr,
		const elecstate::ElecState *	pelec,
		const elecstate::DensityMatrix< double, double > *	dm,
		const psi::Psi< double > *	psi,
		ModuleBase::matrix &	foverlap,
		ModuleBase::matrix &	ftvnl_dphi,
		ModuleBase::matrix &	fvnl_dbeta,
		ModuleBase::matrix &	fvl_dphi,
		ModuleBase::matrix &	soverlap,
		ModuleBase::matrix &	stvnl_dphi,
		ModuleBase::matrix &	svnl_dbeta,
		ModuleBase::matrix &	svl_dphi,
		ModuleBase::matrix &	fvnl_dalpha,
		ModuleBase::matrix &	svnl_dalpha,
		Setup_DeePKS< double > &	deepks,
		const TwoCenterBundle &	two_center_bundle,
		const LCAO_Orbitals &	orb,
		const Parallel_Orbitals &	pv,
		const K_Vectors &	kv
	)

private

◆ integral_part() [2/3]

void Force_Stress_LCAO< std::complex< double > >::integral_part	(	const bool	isGammaOnly,
		const bool	isforce,
		const bool	isstress,
		const UnitCell &	ucell,
		const Grid_Driver &	gd,
		ForceStressArrays &	fsr,
		const elecstate::ElecState *	pelec,
		const elecstate::DensityMatrix< std::complex< double >, double > *	dm,
		const psi::Psi< std::complex< double > > *	psi,
		ModuleBase::matrix &	foverlap,
		ModuleBase::matrix &	ftvnl_dphi,
		ModuleBase::matrix &	fvnl_dbeta,
		ModuleBase::matrix &	fvl_dphi,
		ModuleBase::matrix &	soverlap,
		ModuleBase::matrix &	stvnl_dphi,
		ModuleBase::matrix &	svnl_dbeta,
		ModuleBase::matrix &	svl_dphi,
		ModuleBase::matrix &	fvnl_dalpha,
		ModuleBase::matrix &	svnl_dalpha,
		Setup_DeePKS< std::complex< double > > &	deepks,
		const TwoCenterBundle &	two_center_bundle,
		const LCAO_Orbitals &	orb,
		const Parallel_Orbitals &	pv,
		const K_Vectors &	kv
	)

private

◆ integral_part() [3/3]

template<typename T >

void Force_Stress_LCAO< T >::integral_part	(	const bool	isGammaOnly,
		const bool	isforce,
		const bool	isstress,
		const UnitCell &	ucell,
		const Grid_Driver &	gd,
		ForceStressArrays &	fsr,
		const elecstate::ElecState *	pelec,
		const elecstate::DensityMatrix< T, double > *	dm,
		const psi::Psi< T > *	psi,
		ModuleBase::matrix &	foverlap,
		ModuleBase::matrix &	ftvnl_dphi,
		ModuleBase::matrix &	fvnl_dbeta,
		ModuleBase::matrix &	fvl_dphi,
		ModuleBase::matrix &	soverlap,
		ModuleBase::matrix &	stvnl_dphi,
		ModuleBase::matrix &	svnl_dbeta,
		ModuleBase::matrix &	svl_dphi,
		ModuleBase::matrix &	fvnl_dalpha,
		ModuleBase::matrix &	svnl_dalpha,
		Setup_DeePKS< T > &	deepks,
		const TwoCenterBundle &	two_center_bundle,
		const LCAO_Orbitals &	orb,
		const Parallel_Orbitals &	pv,
		const K_Vectors &	kv
	)

private

Friends And Related Symbol Documentation

◆ Input_Conv::Convert

template<typename T >

void Input_Conv::Convert ( )

friend

◆ ions

template<typename T >

friend class ions

friend

◆ md

template<typename T >

friend class md

friend

Member Data Documentation

◆ flk

template<typename T >

Force_LCAO<T> Force_Stress_LCAO< T >::flk

private

◆ force_invalid_threshold_ev

template<typename T >

double Force_Stress_LCAO< T >::force_invalid_threshold_ev = 0.00

staticprivate

◆ nat

template<typename T >

int Force_Stress_LCAO< T >::nat

private

◆ RA

template<typename T >

Record_adj* Force_Stress_LCAO< T >::RA

private

◆ sc_pw

template<typename T >

Stress_Func<double> Force_Stress_LCAO< T >::sc_pw

private

The documentation for this class was generated from the following files:

/home/runner/work/abacus-develop/abacus-develop/source/source_lcao/FORCE.h
/home/runner/work/abacus-develop/abacus-develop/source/source_lcao/FORCE_STRESS.h
/home/runner/work/abacus-develop/abacus-develop/source/source_lcao/FORCE_STRESS.cpp

Public Member Functions

Private Member Functions

Private Attributes

Static Private Attributes

Friends

Constructor & Destructor Documentation

◆ Force_Stress_LCAO()

◆ ~Force_Stress_LCAO()

Member Function Documentation

◆ calForcePwPart()

◆ calStressPwPart()

◆ forceSymmetry()

◆ getForceStress()

◆ integral_part() [1/3]

◆ integral_part() [2/3]

◆ integral_part() [3/3]

Friends And Related Symbol Documentation

◆ Input_Conv::Convert

◆ ions

◆ md

Member Data Documentation

◆ flk

◆ force_invalid_threshold_ev

◆ nat

◆ RA

◆ sc_pw