integrals_1el_potential.cc File Reference

#include <stdlib.h>
#include <math.h>
#include <stdio.h>
#include <errno.h>
#include <memory.h>
#include <time.h>
#include <stdarg.h>
#include <assert.h>
#include <vector>
#include "integrals_1el.h"
#include "integrals_1el_potential.h"
#include "memorymanag.h"
#include "pi.h"
#include "output.h"
#include "utilities.h"
#include "boysfunction.h"
#include "integral_info.h"
#include "integrals_general.h"
#include "box_system.h"
#include "multipole.h"
#include "integrals_2el_single.h"
#include "integrals_1el_single.h"
#include "integrals_hermite.h"
#include "matrix_norm.h"
#include "mm_limit_table.h"

Classes
struct	atom_box_struct
struct	DistributionSpecStructWithPairIdx
struct	group_struct
Functions
static ergo_real	get_distance_3d (const ergo_real *x, const ergo_real *y)
static int	create_nuclei_mm_tree (int nAtoms, const Atom *atomList, ergo_real boxSize, atom_box_struct **return_boxList, int *return_numberOfLevels, Atom **return_atomListReordered)
static int	do_interaction_recursive (const IntegralInfo &integralInfo, ergo_real *V_list, int noOfBasisFuncIndexPairs, const DistributionSpecStructWithPairIdx *list, int nDistrs, const multipole_struct_small *multipoleList, const ergo_real *maxMomentVectorNormForDistrsList, int maxNoOfMomentsForDistrs, int maxDegreeForDistrs, ergo_real distrExtent, const Atom *atomListReordered, ergo_real threshold, const atom_box_struct *boxList, MMInteractor &interactor, int boxIndex, int currLevel, int numberOfLevels)
	Take care of interaction between list of distrs and box.
static int	get_list_of_distrs_for_V (const BasisInfoStruct &basisInfo, const basis_func_index_pair_struct_1el *basisFuncIndexPairList, int noOfBasisFuncIndexPairs, ergo_real threshold, ergo_real maxCharge, DistributionSpecStructWithPairIdx *resultList, int maxCountResult)
static int	compare_distrs (const void *p1, const void *p2)
static int	sort_distr_list (DistributionSpecStructWithPairIdx *list, int n)
static ergo_real	getSafeMaxDistance (const BasisInfoStruct &basisInfo, const Molecule &molecule)
int	compute_V_linear (const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, const Molecule &molecule, ergo_real threshold, ergo_real boxSize, const basis_func_index_pair_struct_1el *basisFuncIndexPairList, ergo_real *V_list, int noOfBasisFuncIndexPairs)
static ergo_real	simplePrimVintegralSingle (DistributionSpecStruct *prim, const Atom *atom, const IntegralInfo *integralInfo)
static ergo_real	simplePrimVintegral_list (DistributionSpecStruct *list, int nPrims, const Atom *atom, ergo_real threshold, const IntegralInfo *integralInfo)
int	compute_V_matrix_full (const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, int nAtoms, const Atom *atomList, ergo_real threshold, ergo_real *result)
Variables
const ergo_real	tolernance_dist = 1e-10
const ergo_real	tolernance_exponent = 1e-11

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Function Documentation

static int compare_distrs	(	const void *	p1,
		const void *	p2
	)			[static]

int compute_V_linear	(	const BasisInfoStruct &	basisInfo,
		const IntegralInfo &	integralInfo,
		const Molecule &	molecule,
		ergo_real	threshold,
		ergo_real	boxSize,
		const basis_func_index_pair_struct_1el *	basisFuncIndexPairList,
		ergo_real *	V_list,
		int	noOfBasisFuncIndexPairs
	)

int compute_V_matrix_full	(	const BasisInfoStruct &	basisInfo,
		const IntegralInfo &	integralInfo,
		int	nAtoms,
		const Atom *	atomList,
		ergo_real	threshold,
		ergo_real *	result
	)

static int create_nuclei_mm_tree	(	int	nAtoms,
		const Atom *	atomList,
		ergo_real	boxSize,
		atom_box_struct **	return_boxList,
		int *	return_numberOfLevels,
		Atom **	return_atomListReordered
	)			[static]

static int do_interaction_recursive	(	const IntegralInfo &	integralInfo,
		ergo_real *	V_list,
		int	noOfBasisFuncIndexPairs,
		const DistributionSpecStructWithPairIdx *	list,
		int	nDistrs,
		const multipole_struct_small *	multipoleList,
		const ergo_real *	maxMomentVectorNormForDistrsList,
		int	maxNoOfMomentsForDistrs,
		int	maxDegreeForDistrs,
		ergo_real	distrExtent,
		const Atom *	atomListReordered,
		ergo_real	threshold,
		const atom_box_struct *	boxList,
		MMInteractor &	interactor,
		int	boxIndex,
		int	currLevel,
		int	numberOfLevels
	)			[static]

Take care of interaction between list of distrs and box.

static ergo_real get_distance_3d	(	const ergo_real *	x,
		const ergo_real *	y
	)			[static]

static int get_list_of_distrs_for_V	(	const BasisInfoStruct &	basisInfo,
		const basis_func_index_pair_struct_1el *	basisFuncIndexPairList,
		int	noOfBasisFuncIndexPairs,
		ergo_real	threshold,
		ergo_real	maxCharge,
		DistributionSpecStructWithPairIdx *	resultList,
		int	maxCountResult
	)			[static]

static ergo_real getSafeMaxDistance	(	const BasisInfoStruct &	basisInfo,
		const Molecule &	molecule
	)			[static]

static ergo_real simplePrimVintegral_list	(	DistributionSpecStruct *	list,
		int	nPrims,
		const Atom *	atom,
		ergo_real	threshold,
		const IntegralInfo *	integralInfo
	)			[static]

static ergo_real simplePrimVintegralSingle	(	DistributionSpecStruct *	prim,
		const Atom *	atom,
		const IntegralInfo *	integralInfo
	)			[static]

static int sort_distr_list	(	DistributionSpecStructWithPairIdx *	list,
		int	n
	)			[static]

---

Variable Documentation

const ergo_real tolernance_dist = 1e-10

const ergo_real tolernance_exponent = 1e-11

---