integrals_2el_utils.h File Reference

#include "organize_distrs.h"
#include "box_system.h"

Go to the source code of this file.

Classes
struct	distr_list_description_struct
struct	basis_func_group_info_for_box
struct	box_struct
struct	JK_contribs_buffer_struct
Defines
#define	MAX_NO_OF_BRANCHES   10
Functions
ergo_real	get_max_abs_vector_element (int n, const ergo_real *vector)
void	allocate_buffers_needed_by_integral_code (const IntegralInfo *integralInfo, int maxNoOfMonomials, int basisFuncListCount_max, JK_contribs_buffer_struct *bufferStruct)
void	free_buffers_needed_by_integral_code (JK_contribs_buffer_struct *bufferStruct)
int	get_related_integrals_h (const IntegralInfo *b, const JK::ExchWeights &CAM_params, int n1max, int noOfMonomials_1, int n2max, int noOfMonomials_2, ergo_real dx0, ergo_real dx1, ergo_real dx2, ergo_real alpha1, ergo_real alpha2, ergo_real alpha0, ergo_real *primitiveIntegralList, ergo_real *primitiveIntegralList_work, ergo_real resultPreFactor)
void	compute_extent_for_list_of_distributions (int n, DistributionSpecStructLabeled *distrList, ergo_real threshold, ergo_real maxLimitingFactor, ergo_real maxabsDmatelement)
int	get_list_of_labeled_distrs_maxLimitingFactor (const BasisInfoStruct &basisInfo, const IntegralInfo *integralInfo, ergo_real threshold, ergo_real *resultMaxLimitingFactor, ergo_real maxDensityMatrixElement)
int	get_list_of_labeled_distrs (const BasisInfoStruct &basisInfo, const IntegralInfo *integralInfo, ergo_real threshold, DistributionSpecStructLabeled *resultList, int maxCountDistrs, ergo_real maxLimitingFactor, const ergo_real *dens, ergo_real maxDensityMatrixElement)
int	create_box_system_and_reorder_distrs (int distrCount, DistributionSpecStructLabeled *distrList, ergo_real toplevelBoxSize, BoxSystem &boxSystem)

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Define Documentation

#define MAX_NO_OF_BRANCHES   10

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Function Documentation

void allocate_buffers_needed_by_integral_code	(	const IntegralInfo *	integralInfo,
		int	maxNoOfMonomials,
		int	basisFuncListCount_max,
		JK_contribs_buffer_struct *	bufferStruct
	)

void compute_extent_for_list_of_distributions	(	int	n,
		DistributionSpecStructLabeled *	distrList,
		ergo_real	threshold,
		ergo_real	maxLimitingFactor,
		ergo_real	maxabsDmatelement
	)

int create_box_system_and_reorder_distrs	(	int	distrCount,
		DistributionSpecStructLabeled *	distrList,
		ergo_real	toplevelBoxSize,
		BoxSystem &	boxSystem
	)

void free_buffers_needed_by_integral_code

(

JK_contribs_buffer_struct *

bufferStruct

)

int get_list_of_labeled_distrs	(	const BasisInfoStruct &	basisInfo,
		const IntegralInfo *	integralInfo,
		ergo_real	threshold,
		DistributionSpecStructLabeled *	resultList,
		int	maxCountDistrs,
		ergo_real	maxLimitingFactor,
		const ergo_real *	dens,
		ergo_real	maxDensityMatrixElement
	)

int get_list_of_labeled_distrs_maxLimitingFactor	(	const BasisInfoStruct &	basisInfo,
		const IntegralInfo *	integralInfo,
		ergo_real	threshold,
		ergo_real *	resultMaxLimitingFactor,
		ergo_real	maxDensityMatrixElement
	)

ergo_real get_max_abs_vector_element	(	int	n,
		const ergo_real *	vector
	)

int get_related_integrals_h	(	const IntegralInfo *	b,
		const JK::ExchWeights &	CAM_params,
		int	n1max,
		int	noOfMonomials_1,
		int	n2max,
		int	noOfMonomials_2,
		ergo_real	dx0,
		ergo_real	dx1,
		ergo_real	dx2,
		ergo_real	alpha1,
		ergo_real	alpha2,
		ergo_real	alpha0,
		ergo_real *	primitiveIntegralList,
		ergo_real *	primitiveIntegralList_work,
		ergo_real	resultPreFactor
	)

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