MolSSI Integral Reference Project
Functions
gpt.c File Reference

Calculation of the Gaussian Product Theorem terms. More...

#include "mirp/gpt.h"
Include dependency graph for gpt.c:

Functions

void mirp_gpt (const arb_t alpha1, const arb_t alpha2, arb_srcptr A, arb_srcptr B, arb_t gamma, arb_ptr P, arb_ptr PA, arb_ptr PB, arb_t AB2, slong working_prec)
 Computes terms from the Gaussian Product Theorem using interval arithmetic. More...
 

Detailed Description

Calculation of the Gaussian Product Theorem terms.

Function Documentation

◆ mirp_gpt()

void mirp_gpt ( const arb_t  alpha1,
const arb_t  alpha2,
arb_srcptr  A,
arb_srcptr  B,
arb_t  gamma,
arb_ptr  P,
arb_ptr  PA,
arb_ptr  PB,
arb_t  AB2,
slong  working_prec 
)

Computes terms from the Gaussian Product Theorem using interval arithmetic.

The input parameters A and B, are expected to be arrays of 3 elements.

The output parameters P, PA, and PB are also expected to be arrays 3 elements.

See Gaussian Product Theorem

Parameters
[in]alpha1Exponent of the first gaussian
[in]alpha2Exponent of the second gaussian
[in]AXYZ coordinates of the first gaussian.
[in]BXYZ coordinates of the second gaussian
[out]gammaCombined exponent (alpha1 + alpha2)
[out]PCoordinates of the new gaussian
[out]PAXYZ distances between the new gaussian and the first gaussian
[out]PBXYZ distances between the new gaussian and the second gaussian
[out]AB2Total distance between the first and second gaussians
[in]working_precThe working precision (binary digits/bits) to use in the calculation