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
	)

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

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

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.

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Variable Documentation

const ergo_real MATRIX_ELEMENT_THRESHOLD_VALUE = 1e-12 [static]

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