#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
std::vector< Eigen::MatrixXd >	IntegrateFXC (const Eigen::MatrixXd &density_matrix, const std::vector< Eigen::MatrixXd > &response_matrices) const
SpinResult	IntegrateVXCSpin (const Eigen::MatrixXd &dmat_alpha, const Eigen::MatrixXd &dmat_beta) const
std::vector< std::array< Eigen::MatrixXd, 2 > >	IntegrateFXCSpin (const Eigen::MatrixXd &dmat_alpha, const Eigen::MatrixXd &dmat_beta, const std::vector< std::array< Eigen::MatrixXd, 2 > > &response) 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
void	EvaluateFXCBatch (Index n, const double rho, const double sigma, double vsigma, double v2rho2, double v2rhosigma, double v2sigma2) const
void	EvaluateFXCSpinBatch (Index n, const double rho, const double sigma, double vsigma, double v2rho2, double v2rhosigma, double v2sigma2) 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 41 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 49 of file vxc_potential.h.

◆ ~Vxc_Potential()

template<class Grid>

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

Definition at line 61 of file vxc_potential.cc.

Member Function Documentation

◆ EvaluateFXCBatch()

template<class Grid>

void votca::xtp::Vxc_Potential< Grid >::EvaluateFXCBatch	(	Index	n,
		const double *	rho,
		const double *	sigma,
		double *	vsigma,
		double *	v2rho2,
		double *	v2rhosigma,
		double *	v2sigma2 ) const

private

Definition at line 421 of file vxc_potential.cc.

◆ EvaluateFXCSpinBatch()

template<class Grid>

void votca::xtp::Vxc_Potential< Grid >::EvaluateFXCSpinBatch	(	Index	n,
		const double *	rho,
		const double *	sigma,
		double *	vsigma,
		double *	v2rho2,
		double *	v2rhosigma,
		double *	v2sigma2 ) const

private

Definition at line 445 of file vxc_potential.cc.

◆ EvaluateXC()

template<class Grid>

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

private

Definition at line 266 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 227 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 275 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 244 of file vxc_potential.cc.

◆ getExactExchange()

template<class Grid>

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

static

Definition at line 73 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 1130 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 1482 of file vxc_potential.cc.

◆ IntegrateFXC()

template<class Grid>

std::vector< Eigen::MatrixXd > votca::xtp::Vxc_Potential< Grid >::IntegrateFXC	(	const Eigen::MatrixXd &	density_matrix,
		const std::vector< Eigen::MatrixXd > &	response_matrices ) const

The xc kernel of the closed-shell density P (density_matrix, total) applied to symmetric first-order density matrices dP_k (total): the first-order change of IntegrateVXC, int f_xc[rho] drho_k chi chi, with the gradient terms for GGAs. The AO values are evaluated once for all k. Throws if the functional has no second derivatives in libxc.

Definition at line 671 of file vxc_potential.cc.

◆ IntegrateFXCSpin()

template<class Grid>

std::vector< std::array< Eigen::MatrixXd, 2 > > votca::xtp::Vxc_Potential< Grid >::IntegrateFXCSpin	(	const Eigen::MatrixXd &	dmat_alpha,
		const Eigen::MatrixXd &	dmat_beta,
		const std::vector< std::array< Eigen::MatrixXd, 2 > > &	response ) const

Spin-polarized analogue of IntegrateFXC: the first-order changes {dV_alpha, dV_beta} of IntegrateVXCSpin at the spin densities (dmat_alpha, dmat_beta) for symmetric first-order spin densities response[k] = {dP_alpha, dP_beta}, from the polarized second derivatives of libxc (LDA/GGA). The AO values are evaluated once for all k. Throws if the functional has no second derivatives in libxc.

Definition at line 483 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 300 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 963 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 819 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 1338 of file vxc_potential.cc.

◆ setXCfunctional()

template<class Grid>

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

Definition at line 120 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 184 of file vxc_potential.h.

◆ cfunc_id

template<class Grid>

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

private

Definition at line 182 of file vxc_potential.h.

◆ cfunc_pol_

template<class Grid>

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

private

Definition at line 188 of file vxc_potential.h.

◆ grid_

template<class Grid>

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

private

Definition at line 178 of file vxc_potential.h.

◆ is_gga_

template<class Grid>

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

private

Definition at line 189 of file vxc_potential.h.

◆ kPointBlock

template<class Grid>

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

staticconstexprprivate

Definition at line 176 of file vxc_potential.h.

◆ setXC_

template<class Grid>

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

private

Definition at line 180 of file vxc_potential.h.

◆ use_separate_

template<class Grid>

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

private

Definition at line 181 of file vxc_potential.h.

◆ xfunc

template<class Grid>

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

private

Definition at line 183 of file vxc_potential.h.

◆ xfunc_id

template<class Grid>

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

private

Definition at line 179 of file vxc_potential.h.

◆ xfunc_pol_

template<class Grid>

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

private

Definition at line 187 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

◆ EvaluateFXCBatch()

◆ EvaluateFXCSpinBatch()

◆ EvaluateXC()

◆ EvaluateXCBatch()

◆ EvaluateXCSpin()

◆ EvaluateXCSpinBatch()

◆ getExactExchange()

◆ GridWeightGradient()

◆ GridWeightGradientUKS()

◆ IntegrateFXC()

◆ IntegrateFXCSpin()

◆ 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_