#include <vxc_potential.h>

Collaboration diagram for votca::xtp::Vxc_Potential< Grid >:

[legend]

Classes
struct	SpinResult
struct	XC_entry
struct	XC_entry_spin

Public Member Functions
	Vxc_Potential (const Grid &grid)
	~Vxc_Potential ()
void	setXCfunctional (const std::string &functional)
Mat_p_Energy	IntegrateVXC (const Eigen::MatrixXd &density_matrix) const
SpinResult	IntegrateVXCSpin (const Eigen::MatrixXd &dmat_alpha, const Eigen::MatrixXd &dmat_beta) const
Eigen::MatrixXd	PulayGradient (const Eigen::MatrixXd &density_matrix, const AOBasis &dftbasis) const
Eigen::MatrixXd	GridWeightGradient (const Eigen::MatrixXd &density_matrix, const QMMolecule &atoms) const
Eigen::MatrixXd	PulayGradientUKS (const Eigen::MatrixXd &dmat_alpha, const Eigen::MatrixXd &dmat_beta, const AOBasis &dftbasis) const
Eigen::MatrixXd	GridWeightGradientUKS (const Eigen::MatrixXd &dmat_alpha, const Eigen::MatrixXd &dmat_beta, const QMMolecule &atoms) const

Static Public Member Functions
static double	getExactExchange (const std::string &functional)

Private Member Functions
XC_entry	EvaluateXC (double rho, double sigma) const
XC_entry_spin	EvaluateXCSpin (double rho_a, double rho_b, double sigma_aa, double sigma_ab, double sigma_bb) const
void	EvaluateXCBatch (Index n, const double rho, const double sigma, double exc, double vrho, double *vsigma) const
void	EvaluateXCSpinBatch (Index n, const double rho, const double sigma, double exc, double vrho, double *vsigma) const

Private Attributes
const Grid	grid_
int	xfunc_id
bool	setXC_ = false
bool	use_separate_
int	cfunc_id
xc_func_type	xfunc
xc_func_type	cfunc
xc_func_type	xfunc_pol_
xc_func_type	cfunc_pol_
bool	is_gga_ = false

Static Private Attributes
static constexpr Index	kPointBlock = 128

Detailed Description

template<class Grid>
class votca::xtp::Vxc_Potential< Grid >

Definition at line 38 of file vxc_potential.h.

Constructor & Destructor Documentation

◆ Vxc_Potential()

template<class Grid>

votca::xtp::Vxc_Potential< Grid >::Vxc_Potential ( const Grid & grid )

inlineexplicit

Definition at line 46 of file vxc_potential.h.

◆ ~Vxc_Potential()

template<class Grid>

votca::xtp::Vxc_Potential< Grid >::~Vxc_Potential ( )

Definition at line 44 of file vxc_potential.cc.

Member Function Documentation

◆ EvaluateXC()

template<class Grid>

Vxc_Potential< Grid >::XC_entry votca::xtp::Vxc_Potential< Grid >::EvaluateXC	(	double	rho,
		double	sigma ) const

private

Definition at line 227 of file vxc_potential.cc.

◆ EvaluateXCBatch()

template<class Grid>

void votca::xtp::Vxc_Potential< Grid >::EvaluateXCBatch	(	Index	n,
		const double *	rho,
		const double *	sigma,
		double *	exc,
		double *	vrho,
		double *	vsigma ) const

private

Definition at line 188 of file vxc_potential.cc.

◆ EvaluateXCSpin()

template<class Grid>

Vxc_Potential< Grid >::XC_entry_spin votca::xtp::Vxc_Potential< Grid >::EvaluateXCSpin	(	double	rho_a,
		double	rho_b,
		double	sigma_aa,
		double	sigma_ab,
		double	sigma_bb ) const

private

Definition at line 236 of file vxc_potential.cc.

◆ EvaluateXCSpinBatch()

template<class Grid>

void votca::xtp::Vxc_Potential< Grid >::EvaluateXCSpinBatch	(	Index	n,
		const double *	rho,
		const double *	sigma,
		double *	exc,
		double *	vrho,
		double *	vsigma ) const

private

Definition at line 205 of file vxc_potential.cc.

◆ getExactExchange()

template<class Grid>

double votca::xtp::Vxc_Potential< Grid >::getExactExchange ( const std::string & functional )

static

Definition at line 56 of file vxc_potential.cc.

◆ GridWeightGradient()

template<class Grid>

Eigen::MatrixXd votca::xtp::Vxc_Potential< Grid >::GridWeightGradient	(	const Eigen::MatrixXd &	density_matrix,
		const QMMolecule &	atoms ) const

Definition at line 784 of file vxc_potential.cc.

◆ GridWeightGradientUKS()

template<class Grid>

Eigen::MatrixXd votca::xtp::Vxc_Potential< Grid >::GridWeightGradientUKS	(	const Eigen::MatrixXd &	dmat_alpha,
		const Eigen::MatrixXd &	dmat_beta,
		const QMMolecule &	atoms ) const

Definition at line 1179 of file vxc_potential.cc.

◆ IntegrateVXC()

template<class Grid>

Mat_p_Energy votca::xtp::Vxc_Potential< Grid >::IntegrateVXC ( const Eigen::MatrixXd & density_matrix ) const

Definition at line 261 of file vxc_potential.cc.

◆ IntegrateVXCSpin()

template<class Grid>

Vxc_Potential< Grid >::SpinResult votca::xtp::Vxc_Potential< Grid >::IntegrateVXCSpin	(	const Eigen::MatrixXd &	dmat_alpha,
		const Eigen::MatrixXd &	dmat_beta ) const

Definition at line 605 of file vxc_potential.cc.

◆ PulayGradient()

template<class Grid>

Eigen::MatrixXd votca::xtp::Vxc_Potential< Grid >::PulayGradient	(	const Eigen::MatrixXd &	density_matrix,
		const AOBasis &	dftbasis ) const

Definition at line 401 of file vxc_potential.cc.

◆ PulayGradientUKS()

template<class Grid>

Eigen::MatrixXd votca::xtp::Vxc_Potential< Grid >::PulayGradientUKS	(	const Eigen::MatrixXd &	dmat_alpha,
		const Eigen::MatrixXd &	dmat_beta,
		const AOBasis &	dftbasis ) const

Definition at line 1027 of file vxc_potential.cc.

◆ setXCfunctional()

template<class Grid>

void votca::xtp::Vxc_Potential< Grid >::setXCfunctional ( const std::string & functional )

Definition at line 96 of file vxc_potential.cc.

Member Data Documentation

◆ cfunc

template<class Grid>

xc_func_type votca::xtp::Vxc_Potential< Grid >::cfunc

private

Definition at line 205 of file vxc_potential.h.

◆ cfunc_id

template<class Grid>

int votca::xtp::Vxc_Potential< Grid >::cfunc_id

private

Definition at line 203 of file vxc_potential.h.

◆ cfunc_pol_

template<class Grid>

xc_func_type votca::xtp::Vxc_Potential< Grid >::cfunc_pol_

private

Definition at line 209 of file vxc_potential.h.

◆ grid_

template<class Grid>

const Grid votca::xtp::Vxc_Potential< Grid >::grid_

private

Definition at line 199 of file vxc_potential.h.

◆ is_gga_

template<class Grid>

bool votca::xtp::Vxc_Potential< Grid >::is_gga_ = false

private

Definition at line 210 of file vxc_potential.h.

◆ kPointBlock

template<class Grid>

Index votca::xtp::Vxc_Potential< Grid >::kPointBlock = 128

staticconstexprprivate

Definition at line 197 of file vxc_potential.h.

◆ setXC_

template<class Grid>

bool votca::xtp::Vxc_Potential< Grid >::setXC_ = false

private

Definition at line 201 of file vxc_potential.h.

◆ use_separate_

template<class Grid>

bool votca::xtp::Vxc_Potential< Grid >::use_separate_

private

Definition at line 202 of file vxc_potential.h.

◆ xfunc

template<class Grid>

xc_func_type votca::xtp::Vxc_Potential< Grid >::xfunc

private

Definition at line 204 of file vxc_potential.h.

◆ xfunc_id

template<class Grid>

int votca::xtp::Vxc_Potential< Grid >::xfunc_id

private

Definition at line 200 of file vxc_potential.h.

◆ xfunc_pol_

template<class Grid>

xc_func_type votca::xtp::Vxc_Potential< Grid >::xfunc_pol_

private

Definition at line 208 of file vxc_potential.h.

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

xtp/include/votca/xtp/vxc_potential.h
xtp/src/libxtp/numerical_integration/vxc_potential.cc

Classes

Public Member Functions

Static Public Member Functions

Private Member Functions

Private Attributes

Static Private Attributes

Detailed Description

Constructor & Destructor Documentation

◆ Vxc_Potential()

◆ ~Vxc_Potential()

Member Function Documentation

◆ EvaluateXC()

◆ EvaluateXCBatch()

◆ EvaluateXCSpin()

◆ EvaluateXCSpinBatch()

◆ getExactExchange()

◆ GridWeightGradient()

◆ GridWeightGradientUKS()

◆ IntegrateVXC()

◆ IntegrateVXCSpin()

◆ PulayGradient()

◆ PulayGradientUKS()

◆ setXCfunctional()

Member Data Documentation

◆ cfunc

◆ cfunc_id

◆ cfunc_pol_

◆ grid_

◆ is_gga_

◆ kPointBlock

◆ setXC_

◆ use_separate_

◆ xfunc

◆ xfunc_id

◆ xfunc_pol_