gtoeri.c File Reference

Kernel for electron repulsion integrals of gaussian orbitals. More...

#include "mirp/kernels/boys.h"
#include "mirp/kernels/gtoeri.h"
#include "mirp/math.h"
#include "mirp/gpt.h"
#include "mirp/pragma.h"
#include <assert.h>

Include dependency graph for gtoeri.c:

Functions
static void	mirp_farr (arb_ptr f, int lmn1, int lmn2, arb_t xyz1, arb_t xyz2, slong working_prec)
static void	mirp_G (arb_t G, arb_t fp, arb_t fq, int np, int nq, int w1, int w2, arb_t gammap, arb_t gammaq, arb_t gammapq, slong working_prec)
void	mirp_gtoeri_single (arb_t integral, const int *lmn1, arb_srcptr A, const arb_t alpha1, const int *lmn2, arb_srcptr B, const arb_t alpha2, const int *lmn3, arb_srcptr C, const arb_t alpha3, const int *lmn4, arb_srcptr D, const arb_t alpha4, slong working_prec)
	Computes a single cartesian GTO electron repulsion integral (interval arithmetic) More...

Detailed Description

Kernel for electron repulsion integrals of gaussian orbitals.

Function Documentation

mirp_farr()

static void mirp_farr ( arb_ptr  f, int  lmn1, int  lmn2, arb_t  xyz1, arb_t  xyz2, slong  working_prec  )

static

mirp_G()

static void mirp_G ( arb_t  G, arb_t  fp, arb_t  fq, int  np, int  nq, int  w1, int  w2, arb_t  gammap, arb_t  gammaq, arb_t  gammapq, slong  working_prec  )

static

mirp_gtoeri_single()

void mirp_gtoeri_single	(	arb_t	integral,
		const int *	lmn1,
		arb_srcptr	A,
		const arb_t	alpha1,
		const int *	lmn2,
		arb_srcptr	B,
		const arb_t	alpha2,
		const int *	lmn3,
		arb_srcptr	C,
		const arb_t	alpha3,
		const int *	lmn4,
		arb_srcptr	D,
		const arb_t	alpha4,
		slong	working_prec
	)

Computes a single cartesian GTO electron repulsion integral (interval arithmetic)

The lmn parameters are the exponents on x, y, and z, with the total angular momentum being the sum of the three components. For example, { 1, 2, 0 } is the cartesian integral.

Parameters

[out]	integral	Resulting integral integral
[in]	lmn1,lmn2,lmn3,lmn4	Exponents of x, y, and z that signify angular momentum. Required to be 3 elements.
[in]	A,B,C,D	XYZ coordinates of the four centers (each of length 3)
[in]	alpha1,alpha2,alpha3,alpha4	Exponents of the gaussian on the four centers
[in]	working_prec	The working precision (binary digits/bits) to use in the calculation