integrals_1el_potential_prep.h File Reference

Code for 1-electron integrals, preparatory work for computation of electron-nuclear potential energy matrix V. More...

#include "basisinfo.h"
#include <algorithm>

Go to the source code of this file.

Classes
struct	DistributionSpecStructWithIndexes2
struct	group_struct
struct	maxMomentVectorNormStruct
struct	SetOfDistrsForVInfo
struct	SetOfDistrsForV

Functions
void	organize_distrs_for_V (const IntegralInfo &integralInfo, SetOfDistrsForV &setOfDistrsForV, const std::vector< DistributionSpecStructWithIndexes2 > &inputList, ergo_real threshold, ergo_real maxCharge)
template<typename DistributionSpecStructType>
int	compare_distrs (const void *p1, const void *p2)
template<typename DistributionSpecStructType>
bool	compare_distrs_bool (const DistributionSpecStructType &p1, const DistributionSpecStructType &p2)
template<typename DistributionSpecStructType>
int	sort_distr_list (DistributionSpecStructType *list, int n)

Detailed Description

Code for 1-electron integrals, preparatory work for computation of electron-nuclear potential energy matrix V.

Author

: Elias Rudberg responsible

Function Documentation

compare_distrs()

template<typename DistributionSpecStructType>

int compare_distrs	(	const void *	p1,
		const void *	p2 )

Referenced by compare_distrs_bool(), compute_V_and_gradient_linear(), and organize_distrs_for_V().

compare_distrs_bool()

template<typename DistributionSpecStructType>

bool compare_distrs_bool	(	const DistributionSpecStructType &	p1,
		const DistributionSpecStructType &	p2 )

References compare_distrs().

Referenced by sort_distr_list().

organize_distrs_for_V()

void organize_distrs_for_V	(	const IntegralInfo &	integralInfo,
		SetOfDistrsForV &	setOfDistrsForV,
		const std::vector< DistributionSpecStructWithIndexes2 > &	inputList,
		ergo_real	threshold,
		ergo_real	maxCharge )

References A, SetOfDistrsForVInfo::boundingCubeCenterCoords, SetOfDistrsForVInfo::boundingCubeWidth, compare_distrs(), compute_multipole_moments(), multipole_struct_small::degree, SetOfDistrsForV::distrList, SetOfDistrsForV::groupList, SetOfDistrsForV::info, MAX_MULTIPOLE_DEGREE_BASIC, SetOfDistrsForVInfo::maxExtentForAll, SetOfDistrsForVInfo::maxMomentVectorNormForAll, maxMomentVectorNormStruct::maxMomentVectorNormList, SetOfDistrsForV::maxMomentVectorNormList, multipole_struct_small::momentList, SetOfDistrsForV::multipoleList, multipole_struct_small::noOfMoments, sort_distr_list(), template_blas_fabs(), template_blas_log(), and template_blas_sqrt().

Referenced by compute_V_hierarchical().

sort_distr_list()

template<typename DistributionSpecStructType>

int sort_distr_list	(	DistributionSpecStructType *	list,
		int	n )

References compare_distrs_bool().

Referenced by compute_V_and_gradient_linear(), and organize_distrs_for_V().