integrals_general.h File Reference

General functionality related to computation of integrals involving Gaussian basis functions. More...

#include "integral_info.h"
#include "basisinfo.h"

Go to the source code of this file.

Classes
struct	polydeg1struct

Functions
int	get_product_simple_prims (const DistributionSpecStruct &primA, const DistributionSpecStruct &primB, DistributionSpecStruct resultList[], int maxCount, ergo_real threshold)
int	get_product_simple_primitives (const BasisInfoStruct &basisInfoA, int iA, const BasisInfoStruct &basisInfoB, int iB, DistributionSpecStruct resultList[], int maxCount, ergo_real threshold)
ergo_real	compute_integral_of_simple_prim (const DistributionSpecStruct &distr)
int	multiply_polynomials (ergo_real result[], polydeg1struct *polydeg1, int dim, ergo_real a[])
ergo_real	get_largest_simple_integral (const BasisInfoStruct &basisInfo)
	Computes the largest integral of any primitive in the basis set, when any x y z factors are ignored. More...
ergo_real	get_max_basis_func_abs_value (const BasisInfoStruct &basisInfo)
	Computes an estimate for the largest absolute value that any basis function takes. More...
int	get_basis_func_extent_list (const BasisInfoStruct &basisInfo, ergo_real *basisFuncExtentList, ergo_real maxAbsValue)
	Computes an "extent" for each basis function in the basis set. More...

Variables
const int	POLY_PRODUCT_MAX_DISTRS = 10000

Detailed Description

General functionality related to computation of integrals involving Gaussian basis functions.

Author

: Elias Rudberg responsible

Function Documentation

ergo_real compute_integral_of_simple_prim

(

const DistributionSpecStruct &

distr

)

References DistributionSpecStruct::coeff, DistributionSpecStruct::exponent, DistributionSpecStruct::monomialInts, pi, and template_blas_pow().

Referenced by compute_multipole_moments(), compute_operator_matrix_sparse(), SquareFuncIntegrator::computeIntegralOfSquareOfBasisFunc(), get_largest_simple_integral(), and simplePrimTintegral().

int get_basis_func_extent_list	(	const BasisInfoStruct &	basisInfo,
		ergo_real *	basisFuncExtentList,
		ergo_real	maxAbsValue
	)

Computes an "extent" for each basis function in the basis set.

The "extent" is such that the value of the function is smaller than maxAbsValue at distances beyond the "extent".

References BasisInfoStruct::basisFuncList, DistributionSpecStruct::coeff, DistributionSpecStruct::exponent, BasisInfoStruct::noOfBasisFuncs, BasisFuncStruct::noOfSimplePrimitives, BasisFuncStruct::simplePrimitiveIndex, BasisInfoStruct::simplePrimitiveList, template_blas_fabs(), template_blas_log(), and template_blas_sqrt().

Referenced by compute_extent_for_shells(), compute_operator_matrix_sparse(), compute_T_matrix_sparse_linear(), get_basis_func_pair_list_simple(), and get_product_distrs().

ergo_real get_largest_simple_integral

(

const BasisInfoStruct &

basisInfo

)

Computes the largest integral of any primitive in the basis set, when any x y z factors are ignored.

This is useful for getting rough estimates of basis function extents.

References A, BasisInfoStruct::basisFuncList, compute_integral_of_simple_prim(), DistributionSpecStruct::monomialInts, BasisInfoStruct::noOfBasisFuncs, BasisFuncStruct::noOfSimplePrimitives, BasisFuncStruct::simplePrimitiveIndex, and BasisInfoStruct::simplePrimitiveList.

Referenced by compute_operator_matrix_sparse(), compute_T_matrix_sparse_linear(), and get_basis_func_pair_list_simple().

ergo_real get_max_basis_func_abs_value

(

const BasisInfoStruct &

basisInfo

)

Computes an estimate for the largest absolute value that any basis function takes.

Useful as "worst case" when you want to find out the largest contribution to the density that a basis function can be part of.

References BasisInfoStruct::basisFuncList, DistributionSpecStruct::coeff, BasisInfoStruct::noOfBasisFuncs, BasisFuncStruct::noOfSimplePrimitives, BasisFuncStruct::simplePrimitiveIndex, BasisInfoStruct::simplePrimitiveList, and template_blas_fabs().

Referenced by compute_extent_for_shells(), and get_product_distrs().

int get_product_simple_primitives	(	const BasisInfoStruct &	basisInfoA,
		int	iA,
		const BasisInfoStruct &	basisInfoB,
		int	iB,
		DistributionSpecStruct	resultList[],
		int	maxCount,
		ergo_real	threshold
	)

References BasisInfoStruct::basisFuncList, do_output(), get_product_simple_prims(), LOG_AREA_INTEGRALS, LOG_CAT_ERROR, BasisFuncStruct::noOfSimplePrimitives, BasisFuncStruct::simplePrimitiveIndex, and BasisInfoStruct::simplePrimitiveList.

Referenced by compute_operator_matrix_sparse(), do_2e_integral_general(), get_basis_func_pair_list_1el_for_V(), get_basis_func_pair_list_2el(), get_density(), get_gradient_using_explicit_integrals(), get_list_of_distrs_for_V(), get_list_of_labeled_distrs(), get_list_of_labeled_distrs_linear(), get_list_of_labeled_distrs_maxLimitingFactor(), get_list_of_labeled_distrs_maxLimitingFactor_linear(), get_maxLimitingFactor(), get_no_of_primitives_for_density(), get_product_distrs(), test_V_by_explicit_comparison(), and test_V_by_explicit_comparison_tight().

int get_product_simple_prims	(	const DistributionSpecStruct &	primA,
		const DistributionSpecStruct &	primB,
		DistributionSpecStruct	resultList[],
		int	maxCount,
		ergo_real	threshold
	)

References polydeg1struct::a0, polydeg1struct::a1, DistributionSpecStruct::centerCoords, DistributionSpecStruct::coeff, do_output(), DistributionSpecStruct::exponent, K_MAX_DIM, LOG_AREA_INTEGRALS, LOG_CAT_ERROR, DistributionSpecStruct::monomialInts, multiply_polynomials(), pi, template_blas_exp(), template_blas_fabs(), and template_blas_sqrt().

Referenced by compute_V_matrix_full(), SquareFuncIntegrator::computeIntegralOfSquareOfBasisFunc(), get_product_simple_primitives(), and simplePrimTintegral().

int multiply_polynomials	(	ergo_real	result[],
		polydeg1struct *	polydeg1,
		int	dim,
		ergo_real	a[]
	)

References polydeg1struct::a0, polydeg1struct::a1, and K_MAX_DIM.

Referenced by get_product_simple_prims().

Variable Documentation

const int POLY_PRODUCT_MAX_DISTRS = 10000

Referenced by get_basis_func_pair_list_1el_for_V(), get_basis_func_pair_list_2el(), get_list_of_distrs_for_V(), get_list_of_labeled_distrs_linear(), get_list_of_labeled_distrs_maxLimitingFactor_linear(), and get_maxLimitingFactor().