source/integrals/integrals_1el_kinetic.cc File Reference

Code for 1-electron integrals, computation of kinetic-energy matrix T. More...

#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"
#include "basis_func_pair_list_1el.h"

Functions
static void	do_derivative_of_simple_prim (const DistributionSpecStruct &prim, DistributionSpecStruct *resultList, int coord)
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_linear (const BasisInfoStruct &basisInfo, ergo_real threshold, ergo_real boxSize, 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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Detailed Description

Code for 1-electron integrals, computation of kinetic-energy matrix T.

Author:

: Elias Rudberg responsible

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Function Documentation

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

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

Referenced by compute_h_core_matrix_full(), and main().

int compute_T_matrix_sparse_linear	(	const BasisInfoStruct &	basisInfo,
		ergo_real	threshold,
		ergo_real	boxSize,
		int *	nvaluesList,
		int **	colindList,
		ergo_real **	valuesList
	)

References A, BasisInfoStruct::basisFuncList, BasisFuncStruct::centerCoords, distance(), do_output(), ergo_new, get_basis_func_extent_list(), get_basis_func_pair_list_simple(), get_largest_simple_integral(), LOG_AREA_UNDEFINED, LOG_CAT_ERROR, LOG_CAT_INFO, MATRIX_ELEMENT_THRESHOLD_VALUE, BasisInfoStruct::noOfBasisFuncs, BasisFuncStruct::noOfSimplePrimitives, BasisFuncStruct::simplePrimitiveIndex, BasisInfoStruct::simplePrimitiveList, simplePrimTintegral(), template_blas_fabs(), and template_blas_sqrt().

Referenced by compute_T_matrix_full(), and compute_T_sparse_linear().

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

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

Referenced by simplePrimTintegral().

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.

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

Referenced by compute_T_matrix_sparse_linear().

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Variable Documentation

const ergo_real MATRIX_ELEMENT_THRESHOLD_VALUE = 1e-12 [static]

Referenced by compute_T_matrix_sparse_linear().