votca::xtp::Vxc_Potential< Grid > Class Template Reference

#include <vxc_potential.h>

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

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

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

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 149 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 192 of file vxc_potential.cc.

getExactExchange()

template<class Grid>

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

static

Definition at line 54 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 763 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 1158 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 297 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 403 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 1006 of file vxc_potential.cc.

setXCfunctional()

template<class Grid>

void votca::xtp::Vxc_Potential< Grid >::setXCfunctional

(

const std::string &

functional

)

Definition at line 94 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 194 of file vxc_potential.h.

cfunc_id

template<class Grid>

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

private

Definition at line 192 of file vxc_potential.h.

grid_

template<class Grid>

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

private

Definition at line 188 of file vxc_potential.h.

setXC_

template<class Grid>

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

private

Definition at line 190 of file vxc_potential.h.

use_separate_

template<class Grid>

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

private

Definition at line 191 of file vxc_potential.h.

xfunc

template<class Grid>

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

private

Definition at line 193 of file vxc_potential.h.

xfunc_id

template<class Grid>

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

private

Definition at line 189 of file vxc_potential.h.

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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