Class for numerically integrating the CAP matrix in AO basis. More...

#include <AOCAP.h>

Public Member Functions
	AOCAP (std::vector< Atom > geometry, std::map< std::string, std::string > params)

	AOCAP (std::vector< Atom > geometry, std::map< std::string, std::string > params, const std::function< std::vector< double >(std::vector< double > &, std::vector< double > &, std::vector< double > &, std::vector< double > &)> &cap_func)

	AOCAP ()

void	compute_ao_cap_mat (Eigen::MatrixXd &cap_mat, BasisSet &bs)

void	compute_cap_on_grid (Eigen::MatrixXd &cap_mat, BasisSet bs, double x, double y, double z, double grid_w, int num_points)

Public Attributes
double	radial_precision

size_t	angular_points

std::string	cap_type

double	cap_x

double	cap_y

double	cap_z

double	r_cut

double	thresh

std::vector< Atom >	atoms

size_t	num_atoms

bool	do_numerical

std::function< std::vector< double >std::vector< double > &, std::vector< double > &, std::vector< double > &, std::vector< double > &)>	cap_func

Detailed Description

Class for numerically integrating the CAP matrix in AO basis.

Constructor & Destructor Documentation

◆ AOCAP() [1/3]

AOCAP::AOCAP	(	std::vector< Atom >	geometry,
		std::map< std::string, std::string >	params
	)

Constructs CAP object from geometry and CAP parameters.

◆ AOCAP() [2/3]

AOCAP::AOCAP	(	std::vector< Atom >	geometry,
		std::map< std::string, std::string >	params,
		const std::function< std::vector< double >(std::vector< double > &, std::vector< double > &, std::vector< double > &, std::vector< double > &)> &	cap_func
	)

◆ AOCAP() [3/3]

AOCAP::AOCAP ( )

inline

Default construct, does nothing

Member Function Documentation

◆ compute_ao_cap_mat()

void AOCAP::compute_ao_cap_mat	(	Eigen::MatrixXd &	cap_mat,
		BasisSet &	bs
	)

Computes CAP matrix in AO basis via numerical integration.

◆ compute_cap_on_grid()

void AOCAP::compute_cap_on_grid	(	Eigen::MatrixXd &	cap_mat,
		BasisSet	bs,
		double *	x,
		double *	y,
		double *	z,
		double *	grid_w,
		int	num_points
	)

Member Data Documentation

◆ angular_points

size_t AOCAP::angular_points

Number of angular points on grid. Default is 590. See https://github.com/dftlibs/numgrid for allowed number of points.

◆ atoms

std::vector<Atom> AOCAP::atoms

Geometry of molecular system.

◆ cap_func

std::function<std::vector<double>std::vector<double> &, std::vector<double> &, std::vector<double> &, std::vector<double> &)> AOCAP::cap_func

◆ cap_type

std::string AOCAP::cap_type

Type of CAP. Can be Voronoi or Box CAP.

◆ cap_x

double AOCAP::cap_x

Onset of box CAP in X direction. Specify in bohr units.

◆ cap_y

double AOCAP::cap_y

Onset of box CAP in Y direction. Specify in bohr units.

◆ cap_z

double AOCAP::cap_z

Onset of box CAP in Z direction. Specify in bohr units.

◆ do_numerical

bool AOCAP::do_numerical

◆ num_atoms

size_t AOCAP::num_atoms

Number of atoms

◆ r_cut

double AOCAP::r_cut

Cutoff radius of Voronoi CAP. Specify in bohr units.

◆ radial_precision

double AOCAP::radial_precision

Radial precision of numerical grid. Default is 1.0e-14

◆ thresh

double AOCAP::thresh

Threshold for exponents of GTOs. Exponents smaller than thresh are excluded from integration. Intended to alleviate numerical issues associated with fake IP orbital.

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

/home/runner/work/opencap/opencap/opencap/include/AOCAP.h

Public Member Functions

Public Attributes