PulayForceStress Namespace Reference

Functions
template<typename TK , typename TR >
void	cal_pulay_fs (ModuleBase::matrix &f, ModuleBase::matrix &s, const elecstate::DensityMatrix< TK, TR > &dm, const UnitCell &ucell, const Parallel_Orbitals &pv, const double *(&dHSx)[3], const double *(&dHSxy)[6], const bool &isforce, const bool &isstress, Record_adj *ra=nullptr, const double &factor_force=1.0, const double &factor_stress=1.0)
	for 2-center-integration terms, provided force and stress derivatives
template<typename TK , typename TR >
void	cal_pulay_fs (ModuleBase::matrix &f, ModuleBase::matrix &s, const elecstate::DensityMatrix< TK, TR > &dm, const UnitCell &ucell, const Parallel_Orbitals &pv, const double *(&dHSx)[3], const double *dtau, const bool &isforce, const bool &isstress, Record_adj *ra=nullptr, const double &factor_force=1.0, const double &factor_stress=1.0)
	for 2-center-integration terms, provided force derivatives and coordinate difference
template<typename TK , typename TR >
void	cal_pulay_fs (ModuleBase::matrix &f, ModuleBase::matrix &s, const elecstate::DensityMatrix< TK, TR > &dm, const UnitCell &ucell, const elecstate::Potential *pot, const bool &isforce, const bool &isstress, const bool &set_dmr_gint=true)
	for grid-integration terms
template<typename TK , typename TR , typename Tfunc >
void	cal_pulay_fs (ModuleBase::matrix &f, ModuleBase::matrix &s, const elecstate::DensityMatrix< TK, TR > &dm, const UnitCell &ucell, const Parallel_Orbitals &pv, const double **dHSx, const double **dHSxy, const double *dtau, const bool &isforce, const bool &isstress, Record_adj *ra, const double &factor_force, const double &factor_stress, Tfunc &stress_func)

Detailed Description

calculate the abstract formulas: $Tr[D*dH/dx]$ (force) and $1/V Tr[D*(dH/dx_a*x_b)]$ (stress) where D can be any (energy) density matrix and H can be any operator

Function Documentation

cal_pulay_fs() [1/4]

template<typename TK , typename TR >

void PulayForceStress::cal_pulay_fs	(	ModuleBase::matrix &	f,
		ModuleBase::matrix &	s,
		const elecstate::DensityMatrix< TK, TR > &	dm,
		const UnitCell &	ucell,
		const elecstate::Potential *	pot,
		const bool &	isforce,
		const bool &	isstress,
		const bool &	set_dmr_gint = true
	)

for grid-integration terms

Parameters

[out]	f	force
[out]	s	stress
[in]	dm	density matrix or energy density matrix
[in]	ucell	unit cell
[in]	pot	potential on grid

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cal_pulay_fs() [2/4]

template<typename TK , typename TR >

void PulayForceStress::cal_pulay_fs	(	ModuleBase::matrix &	f,
		ModuleBase::matrix &	s,
		const elecstate::DensityMatrix< TK, TR > &	dm,
		const UnitCell &	ucell,
		const Parallel_Orbitals &	pv,
		const double *(&)	dHSx[3],
		const double *(&)	dHSxy[6],
		const bool &	isforce,
		const bool &	isstress,
		Record_adj *	ra = nullptr,
		const double &	factor_force = 1.0,
		const double &	factor_stress = 1.0
	)

for 2-center-integration terms, provided force and stress derivatives

Parameters

[out]	f	force
[out]	s	stress
[in]	dm	density matrix or energy density matrix
[in]	ucell	unit cell
[in]	pv	parallel orbitals
[in]	dHSx	dHSx x, y, z, for force
[in]	dHSxy	dHSxy 11, 12, 13, 22, 23, 33, for stress

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cal_pulay_fs() [3/4]

template<typename TK , typename TR >

void PulayForceStress::cal_pulay_fs	(	ModuleBase::matrix &	f,
		ModuleBase::matrix &	s,
		const elecstate::DensityMatrix< TK, TR > &	dm,
		const UnitCell &	ucell,
		const Parallel_Orbitals &	pv,
		const double *(&)	dHSx[3],
		const double *	dtau,
		const bool &	isforce,
		const bool &	isstress,
		Record_adj *	ra = nullptr,
		const double &	factor_force = 1.0,
		const double &	factor_stress = 1.0
	)

for 2-center-integration terms, provided force derivatives and coordinate difference

Parameters

[out]	f	force
[out]	s	stress
[in]	dm	density matrix or energy density matrix
[in]	ucell	unit cell
[in]	pv	parallel orbitals
[in]	dHSx	dHSx x, y, z, for force and stress
[in]	dtau	dr x, y, z, for stress

cal_pulay_fs() [4/4]

template<typename TK , typename TR , typename Tfunc >

void PulayForceStress::cal_pulay_fs ( ModuleBase::matrix &  f, ModuleBase::matrix &  s, const elecstate::DensityMatrix< TK, TR > &  dm, const UnitCell &  ucell, const Parallel_Orbitals &  pv, const double **  dHSx, const double **  dHSxy, const double *  dtau, const bool &  isforce, const bool &  isstress, Record_adj *  ra, const double &  factor_force, const double &  factor_stress, Tfunc &  stress_func  )

inline

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