integrals_2el_single.cc File Reference

Functionality for computing a single 2-electron integral, for two given primitive Gaussian distributions. More...

#include <stdlib.h>
#include <math.h>
#include <stdio.h>
#include <errno.h>
#include <memory.h>
#include <time.h>
#include <stdarg.h>
#include "integrals_2el_single.h"
#include "pi.h"
#include "boysfunction.h"
#include "integrals_hermite.h"

Functions
static ergo_real	do_2e_integral_using_symb_info_h (const JK::ExchWeights &CAM_params, const DistributionSpecStruct *psi1, const DistributionSpecStruct *psi2, const IntegralInfo &integralInfo)
ergo_real	do_2e_integral_using_symb_info (const JK::ExchWeights &CAM_params, const DistributionSpecStruct *psi1, const DistributionSpecStruct *psi2, const IntegralInfo &integralInfo)

Detailed Description

Functionality for computing a single 2-electron integral, for two given primitive Gaussian distributions.

Author

: Elias Rudberg responsible

Function Documentation

do_2e_integral_using_symb_info()

ergo_real do_2e_integral_using_symb_info	(	const JK::ExchWeights &	CAM_params,
		const DistributionSpecStruct *	psi1,
		const DistributionSpecStruct *	psi2,
		const IntegralInfo &	integralInfo )

References do_2e_integral_using_symb_info_h().

Referenced by do_2e_integral_general(), and get_M().

do_2e_integral_using_symb_info_h()

ergo_real do_2e_integral_using_symb_info_h ( const JK::ExchWeights & CAM_params, const DistributionSpecStruct * psi1, const DistributionSpecStruct * psi2, const IntegralInfo & integralInfo )

static

References DistributionSpecStruct::centerCoords, DistributionSpecStruct::coeff, DistributionSpecStruct::exponent, get_related_integrals_hermite(), monomial_info_struct::monomial_index_list, IntegralInfo::monomial_info, DistributionSpecStruct::monomialInts, IntegralInfo::multiply_by_hermite_conversion_matrix_from_left(), IntegralInfo::multiply_by_hermite_conversion_matrix_from_right(), monomial_info_struct::no_of_monomials_list, pi, and template_blas_sqrt().

Referenced by do_2e_integral_using_symb_info().