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

---

Function Documentation

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

References tolernance_dist, tolernance_exponent, DistributionSpecStructWithPairIdx::distr, DistributionSpecStruct_::centerCoords, and DistributionSpecStruct_::exponent.

Referenced by sort_distr_list(), and compute_V_linear().

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
	)

References do_output(), LOG_CAT_INFO, LOG_AREA_INTEGRALS, Molecule::noOfAtoms, Molecule::atoms, Atom::charge, get_list_of_distrs_for_V(), LOG_CAT_ERROR, sort_distr_list(), compare_distrs(), init_multipole_code(), getSafeMaxDistance(), mm_limits_init(), create_nuclei_mm_tree(), compute_multipole_moments(), MAX_MULTIPOLE_DEGREE_BASIC, multipole_struct_small::noOfMoments, multipole_struct_small::degree, A, multipole_struct_small::momentList, DistributionSpecStructWithPairIdx::distr, DistributionSpecStruct_::exponent, and do_interaction_recursive().

Referenced by compute_V_sparse().

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

References A, BasisInfoStruct::noOfBasisFuncs, BasisInfoStruct::basisFuncList, BasisFuncStruct_::noOfSimplePrimitives, BasisFuncStruct_::simplePrimitiveIndex, BasisInfoStruct::simplePrimitiveList, get_product_simple_prims(), do_output(), LOG_CAT_ERROR, LOG_AREA_INTEGRALS, and simplePrimVintegral_list().

Referenced by compute_h_core_matrix_full(), savePotential(), and test_V_by_explicit_comparison().

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]

References box_item_struct::originalIndex, BoxSystem::create_box_system(), do_output(), LOG_CAT_ERROR, LOG_AREA_INTEGRALS, BoxSystem::noOfLevels, BoxSystem::totNoOfBoxes, BoxSystem::boxList, BoxSystem::levelList, box_level_struct::startIndexInBoxList, box_level_struct::noOfBoxes, atom_box_struct::basicBox, box_struct_basic::firstItemIndex, box_struct_basic::noOfItems, Atom::charge, Atom::coords, atom_box_struct::centerOfChargeCoords, box_struct_basic::centerCoords, multipole_struct_large::centerCoords, multipole_struct_large::degree, MAX_MULTIPOLE_DEGREE, multipole_struct_large::noOfMoments, MAX_NO_OF_MOMENTS_PER_MULTIPOLE, multipole_struct_small::degree, multipole_struct_small::noOfMoments, multipole_struct_small::momentList, MMTranslator::getTranslationMatrix(), A, B, multipole_struct_large::momentList, atom_box_struct::multipole, box_struct_basic::noOfChildBoxes, box_struct_basic::firstChildBoxIndex, and setup_multipole_maxAbsMomentList().

Referenced by compute_V_linear().

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.

References atom_box_struct::multipole, distance(), get_distance_3d(), atom_box_struct::basicBox, box_struct_basic::centerCoords, box_struct_basic::width, multipole_struct_large::centerCoords, mm_limits_get_minimum_multipole_degree_needed(), MAX_MULTIPOLE_DEGREE, DistributionSpecStructWithPairIdx::distr, DistributionSpecStruct_::centerCoords, MMInteractor::getInteractionMatrix(), MAX_NO_OF_MOMENTS_PER_MULTIPOLE, A, B, multipole_struct_large::momentList, multipole_struct_small::noOfMoments, DistributionSpecStructWithPairIdx::pairIdx, DistributionSpecStruct_::monomialInts, box_struct_basic::firstItemIndex, box_struct_basic::noOfItems, IntegralInfo::monomial_info, monomial_info_struct::no_of_monomials_list, DistributionSpecStruct_::exponent, Atom::coords, pi, get_related_integrals_hermite(), IntegralInfo::hermite_conversion_info, hermite_conversion_info_struct::multiply_by_hermite_conversion_matrix_from_right(), monomial_info_struct::monomial_index_list, Atom::charge, DistributionSpecStruct_::coeff, box_struct_basic::noOfChildBoxes, and box_struct_basic::firstChildBoxIndex.

Referenced by compute_V_linear().

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

Referenced by do_interaction_recursive().

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]

References basis_func_index_pair_struct_1el::index_1, basis_func_index_pair_struct_1el::index_2, POLY_PRODUCT_MAX_DISTRS, get_product_simple_primitives(), do_output(), LOG_CAT_ERROR, LOG_AREA_INTEGRALS, pi, DistributionSpecStruct_::coeff, DistributionSpecStruct_::exponent, DistributionSpecStructWithPairIdx::distr, and DistributionSpecStructWithPairIdx::pairIdx.

Referenced by compute_V_linear().

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

References BasisInfoStruct::basisFuncList, BasisFuncStruct_::centerCoords, BasisInfoStruct::noOfBasisFuncs, Molecule::noOfAtoms, Molecule::atoms, and Atom::coords.

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

References simplePrimVintegralSingle().

Referenced by compute_V_matrix_full().

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

References do_1e_repulsion_integral_using_symb_info(), Atom::charge, and Atom::coords.

Referenced by simplePrimVintegral_list().

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

References compare_distrs().

Referenced by compute_V_linear().

---

Variable Documentation

const ergo_real tolernance_dist = 1e-10

Referenced by compare_distrs().

const ergo_real tolernance_exponent = 1e-11

Referenced by compare_distrs().