integrals_1el_kinetic.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 "integrals_1el_kinetic.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"

Functions
static void	do_derivative_of_simple_prim (const DistributionSpecStruct &prim, DistributionSpecStruct *resultList, int coord)
static ergo_real	simplePrimTintegral (const DistributionSpecStruct &prim1, const DistributionSpecStruct &prim2, int coord, ergo_real threshold)
	Computes the contribution to kinetic energy integral along the cartesian coordinate coord between two distributions prim1 and prim2.
int	compute_T_matrix_sparse (const BasisInfoStruct &basisInfo, ergo_real threshold, int n, int *nvaluesList, int **colindList, ergo_real **valuesList)
int	compute_T_matrix_full (const BasisInfoStruct &basisInfo, ergo_real threshold, ergo_real *result)
Variables
static const ergo_real	MATRIX_ELEMENT_THRESHOLD_VALUE = 1e-12

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Function Documentation

int compute_T_matrix_full	(	const BasisInfoStruct &	basisInfo,
		ergo_real	threshold,
		ergo_real *	result
	)

References BasisInfoStruct::noOfBasisFuncs, ergo_new, compute_T_matrix_sparse(), do_output(), LOG_CAT_ERROR, LOG_AREA_INTEGRALS, and ergo_free().

Referenced by compute_h_core_matrix_full(), saveKinetic(), and main().

int compute_T_matrix_sparse	(	const BasisInfoStruct &	basisInfo,
		ergo_real	threshold,
		int	n,
		int *	nvaluesList,
		int **	colindList,
		ergo_real **	valuesList
	)

References BasisInfoStruct::noOfBasisFuncs, do_output(), LOG_CAT_ERROR, LOG_AREA_INTEGRALS, A, get_largest_simple_integral(), ergo_new, get_basis_func_extent_list(), MATRIX_ELEMENT_THRESHOLD_VALUE, BasisInfoStruct::basisFuncList, BasisFuncStruct_::noOfSimplePrimitives, BasisFuncStruct_::simplePrimitiveIndex, BasisInfoStruct::simplePrimitiveList, BasisFuncStruct_::centerCoords, distance(), simplePrimTintegral(), and ergo_free().

Referenced by compute_T_matrix_full(), and get_T().

static void do_derivative_of_simple_prim	(	const DistributionSpecStruct &	prim,
		DistributionSpecStruct *	resultList,
		int	coord
	)		[static]

References DistributionSpecStruct_::monomialInts, DistributionSpecStruct_::coeff, and DistributionSpecStruct_::exponent.

Referenced by simplePrimTintegral().

static ergo_real simplePrimTintegral	(	const DistributionSpecStruct &	prim1,
		const DistributionSpecStruct &	prim2,
		int	coord,
		ergo_real	threshold
	)		[static]

Computes the contribution to kinetic energy integral along the cartesian coordinate coord between two distributions prim1 and prim2.

Note that this function is *not* strict wrt the effectiveThreshold parameter, the approximation is only proportional to its value but it can exceed it.

References do_derivative_of_simple_prim(), DistributionSpecStruct_::coeff, get_product_simple_prims(), do_output(), LOG_CAT_ERROR, LOG_AREA_INTEGRALS, and compute_integral_of_simple_prim().

Referenced by compute_T_matrix_sparse().

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Variable Documentation

const ergo_real MATRIX_ELEMENT_THRESHOLD_VALUE = 1e-12 [static]

Referenced by compute_T_matrix_sparse().