occ::ints::ESPEvaluator< T > Class Template Reference

High-level ESP integral evaluator. More...

#include <esp.h>

Public Types
using	Mat3N = Eigen::Matrix< T, 3, Eigen::Dynamic >
using	MatRM = Eigen::Matrix< T, Eigen::Dynamic, Eigen::Dynamic, Eigen::RowMajor >

Public Member Functions
	ESPEvaluator (const T *boys_table)
	Construct evaluator with Boys function table.
	~ESPEvaluator ()
	ESPEvaluator (const ESPEvaluator &)=delete
ESPEvaluator &	operator= (const ESPEvaluator &)=delete
	ESPEvaluator (ESPEvaluator &&) noexcept
ESPEvaluator &	operator= (ESPEvaluator &&) noexcept
size_t	add_shell_pair (int la, int lb, int na_prim, int nb_prim, const T *exponents_a, const T *exponents_b, const T *coeffs_a, const T *coeffs_b, const T *A, const T *B)
	Add a shell pair and precompute its E-matrices (Cartesian) Returns index for later evaluation.
size_t	add_shell_pair (int la, int lb, int na_prim, int nb_prim, const T *exponents_a, const T *exponents_b, const T *coeffs_a, const T *coeffs_b, const T *A, const T *B, bool spherical)
	Add a shell pair with option for spherical harmonics.
void	evaluate (size_t shell_idx, const Eigen::Ref< const Mat3N > &C, Eigen::Ref< MatRM > integrals, Eigen::Ref< MatRM > workspace)
	Evaluate ESP integrals for a precomputed shell pair (Eigen interface)
size_t	workspace_size (size_t shell_idx, int npts) const
	Get required workspace size for a shell pair.
void	evaluate_overlap (size_t shell_idx, T *integrals)
	Evaluate overlap integrals for a precomputed shell pair.
int	nab (size_t shell_idx) const
	Get number of basis function pairs for a shell pair.
int	nherm (size_t shell_idx) const
	Get number of Hermite Gaussians for a shell pair (workspace cols needed)
std::pair< int, int >	angular_momenta (size_t shell_idx) const
	Get angular momenta for a shell pair.
void	clear ()
	Clear all precomputed shell pairs.
size_t	num_shell_pairs () const
	Number of precomputed shell pairs.
bool	is_spherical (size_t shell_idx) const
	Check if a shell pair uses spherical harmonics.
std::array< T, 3 >	pair_center (size_t shell_idx) const
	Get the effective center of a shell pair (overlap region) Based on the most diffuse primitive combination.
T	pair_extent (size_t shell_idx) const
	Get the extent of a shell pair (radius where pair density < 1e-12) Based on the most diffuse primitive combination.

Detailed Description

template<typename T>
class occ::ints::ESPEvaluator< T >

High-level ESP integral evaluator.

This class manages precomputed shell pair data and workspace buffers for efficient evaluation of ESP integrals over many grid points.

Usage: ESPEvaluator<double> esp(boys_table); esp.add_shell_pair(la, lb, na_prim, nb_prim, ...); esp.evaluate(shell_idx, grid_points, integrals, workspace);

Member Typedef Documentation

Mat3N

template<typename T >

using occ::ints::ESPEvaluator< T >::Mat3N = Eigen::Matrix<T, 3, Eigen::Dynamic>

MatRM

template<typename T >

using occ::ints::ESPEvaluator< T >::MatRM = Eigen::Matrix<T, Eigen::Dynamic, Eigen::Dynamic, Eigen::RowMajor>

Constructor & Destructor Documentation

ESPEvaluator() [1/3]

template<typename T >

occ::ints::ESPEvaluator< T >::ESPEvaluator ( const T *  boys_table )

explicit

Construct evaluator with Boys function table.

~ESPEvaluator()

template<typename T >

occ::ints::ESPEvaluator< T >::~ESPEvaluator

(

)

ESPEvaluator() [2/3]

template<typename T >

occ::ints::ESPEvaluator< T >::ESPEvaluator ( const ESPEvaluator< T > &  )

delete

ESPEvaluator() [3/3]

template<typename T >

occ::ints::ESPEvaluator< T >::ESPEvaluator ( ESPEvaluator< T > &&  )

noexcept

Member Function Documentation

add_shell_pair() [1/2]

template<typename T >

size_t occ::ints::ESPEvaluator< T >::add_shell_pair	(	int	la,
		int	lb,
		int	na_prim,
		int	nb_prim,
		const T *	exponents_a,
		const T *	exponents_b,
		const T *	coeffs_a,
		const T *	coeffs_b,
		const T *	A,
		const T *	B
	)

Add a shell pair and precompute its E-matrices (Cartesian) Returns index for later evaluation.

add_shell_pair() [2/2]

template<typename T >

size_t occ::ints::ESPEvaluator< T >::add_shell_pair	(	int	la,
		int	lb,
		int	na_prim,
		int	nb_prim,
		const T *	exponents_a,
		const T *	exponents_b,
		const T *	coeffs_a,
		const T *	coeffs_b,
		const T *	A,
		const T *	B,
		bool	spherical
	)

Add a shell pair with option for spherical harmonics.

Parameters

spherical

If true, output integrals in spherical basis

angular_momenta()

template<typename T >

std::pair< int, int > occ::ints::ESPEvaluator< T >::angular_momenta

(

size_t

shell_idx

)

const

Get angular momenta for a shell pair.

clear()

template<typename T >

void occ::ints::ESPEvaluator< T >::clear

(

)

Clear all precomputed shell pairs.

evaluate()

template<typename T >

void occ::ints::ESPEvaluator< T >::evaluate	(	size_t	shell_idx,
		const Eigen::Ref< const Mat3N > &	C,
		Eigen::Ref< MatRM >	integrals,
		Eigen::Ref< MatRM >	workspace
	)

Evaluate ESP integrals for a precomputed shell pair (Eigen interface)

Parameters

shell_idx	Index returned by add_shell_pair
C	Grid point coordinates [3 x npts] column-major
integrals	Output buffer [npts x nab] row-major
workspace	External workspace buffer [npts x nherm] row-major

evaluate_overlap()

template<typename T >

void occ::ints::ESPEvaluator< T >::evaluate_overlap	(	size_t	shell_idx,
		T *	integrals
	)

Evaluate overlap integrals for a precomputed shell pair.

Parameters

shell_idx	Index returned by add_shell_pair
integrals	Output buffer [nab]

is_spherical()

template<typename T >

bool occ::ints::ESPEvaluator< T >::is_spherical

(

size_t

shell_idx

)

const

Check if a shell pair uses spherical harmonics.

nab()

template<typename T >

int occ::ints::ESPEvaluator< T >::nab

(

size_t

shell_idx

)

const

Get number of basis function pairs for a shell pair.

nherm()

template<typename T >

int occ::ints::ESPEvaluator< T >::nherm

(

size_t

shell_idx

)

const

Get number of Hermite Gaussians for a shell pair (workspace cols needed)

num_shell_pairs()

template<typename T >

size_t occ::ints::ESPEvaluator< T >::num_shell_pairs

(

)

const

Number of precomputed shell pairs.

operator=() [1/2]

template<typename T >

ESPEvaluator & occ::ints::ESPEvaluator< T >::operator= ( const ESPEvaluator< T > &  )

delete

operator=() [2/2]

template<typename T >

ESPEvaluator & occ::ints::ESPEvaluator< T >::operator= ( ESPEvaluator< T > &&  )

noexcept

pair_center()

template<typename T >

std::array< T, 3 > occ::ints::ESPEvaluator< T >::pair_center

(

size_t

shell_idx

)

const

Get the effective center of a shell pair (overlap region) Based on the most diffuse primitive combination.

pair_extent()

template<typename T >

T occ::ints::ESPEvaluator< T >::pair_extent

(

size_t

shell_idx

)

const

Get the extent of a shell pair (radius where pair density < 1e-12) Based on the most diffuse primitive combination.

workspace_size()

template<typename T >

size_t occ::ints::ESPEvaluator< T >::workspace_size	(	size_t	shell_idx,
		int	npts
	)		const

Get required workspace size for a shell pair.

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

• /home/runner/work/occ/occ/include/occ/ints/esp.h