integrals_general.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 "memorymanag.h"
#include "pi.h"
#include "output.h"
#include "utilities.h"
#include "boysfunction.h"
#include "integral_info.h"
#include "integrals_general.h"

Defines
#define	K_MAX_DIM   44
Functions
int	multiply_polynomials (ergo_real result[], polydeg1struct *polydeg1, int dim, ergo_real a[])
int	get_product_simple_prims (const DistributionSpecStruct &primA_in, const DistributionSpecStruct &primB_in, DistributionSpecStruct resultList[], int maxCount, ergo_real threshold)
int	get_product_simple_primitives (const BasisInfoStruct &basisInfoA, int iA, const BasisInfoStruct &basisInfoB, int iB, DistributionSpecStruct resultList[], int maxCount, ergo_real threshold)
static ergo_real	compute_1d_gaussian_integral_recursive (int n, ergo_real alpha)
ergo_real	compute_integral_of_simple_prim (DistributionSpecStruct *distr)
ergo_real	get_largest_simple_integral (const BasisInfoStruct &basisInfo)
	Computes the largest integral of any primitive in the basis set, when any x y z factors are ignored.
ergo_real	get_max_basis_func_abs_value (const BasisInfoStruct &basisInfo)
	Computes an estimate for the largest absolute value that any basis function takes.
int	get_basis_func_extent_list (const BasisInfoStruct &basisInfo, ergo_real *basisFuncExtentList, ergo_real maxAbsValue)
	Computes an "extent" for each basis function in the basis set.

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Define Documentation

#define K_MAX_DIM   44

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Function Documentation

static ergo_real compute_1d_gaussian_integral_recursive	(	int	n,
		ergo_real	alpha
	)			[static]

ergo_real compute_integral_of_simple_prim

(

DistributionSpecStruct *

distr

)

int get_basis_func_extent_list	(	const BasisInfoStruct &	basisInfo,
		ergo_real *	basisFuncExtentList,
		ergo_real	maxAbsValue
	)

Computes an "extent" for each basis function in the basis set.

The "extent" is such that the value of the function is smaller than maxAbsValue at distances beyond the "extent".

ergo_real get_largest_simple_integral

(

const BasisInfoStruct &

basisInfo

)

Computes the largest integral of any primitive in the basis set, when any x y z factors are ignored.

This is useful for getting rough estimates of basis function extents.

ergo_real get_max_basis_func_abs_value

(

const BasisInfoStruct &

basisInfo

)

Computes an estimate for the largest absolute value that any basis function takes.

Useful as "worst case" when you want to find out the largest contribution to the density that a basis function can be part of.

int get_product_simple_primitives	(	const BasisInfoStruct &	basisInfoA,
		int	iA,
		const BasisInfoStruct &	basisInfoB,
		int	iB,
		DistributionSpecStruct	resultList[],
		int	maxCount,
		ergo_real	threshold
	)

int get_product_simple_prims	(	const DistributionSpecStruct &	primA_in,
		const DistributionSpecStruct &	primB_in,
		DistributionSpecStruct	resultList[],
		int	maxCount,
		ergo_real	threshold
	)

int multiply_polynomials	(	ergo_real	result[],
		polydeg1struct *	polydeg1,
		int	dim,
		ergo_real	a[]
	)

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