source/integrals/integrals_hermite.cc File Reference

Code for computation of Coulomb integrals of Hermite Gaussians, using the the McMurchie-Davidson scheme as described in the book "Molecular electronic-structure theory" by Trygve Helgaker, Poul Jorgensen, and Jeppe Olsen. More...

#include "integrals_hermite.h"
#include "boysfunction.h"
#include "mat_gblas.h"
#include <cmath>
#include <stdio.h>

Functions

int get_related_integrals_hermite (const IntegralInfo &integralInfo, const JK::ExchWeights &paramsCAM, int n1max, int noOfMonomials_1, int n2max, int noOfMonomials_2, ergo_real dx0, ergo_real dx1, ergo_real dx2, ergo_real alpha0, ergo_real resultPreFactor, ergo_real *primitiveIntegralList)

Detailed Description

Code for computation of Coulomb integrals of Hermite Gaussians, using the the McMurchie-Davidson scheme as described in the book "Molecular electronic-structure theory" by Trygve Helgaker, Poul Jorgensen, and Jeppe Olsen.

Author:
: Elias Rudberg responsible

Function Documentation

int get_related_integrals_hermite ( const IntegralInfo integralInfo,
const JK::ExchWeights paramsCAM,
int  n1max,
int  noOfMonomials_1,
int  n2max,
int  noOfMonomials_2,
ergo_real  dx0,
ergo_real  dx1,
ergo_real  dx2,
ergo_real  alpha0,
ergo_real  resultPreFactor,
ergo_real primitiveIntegralList 
)

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