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MolSSI Integral Reference Project
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Calculation of the Gaussian Product Theorem terms. More...
#include "mirp/gpt.h"
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... | |
Calculation of the Gaussian Product Theorem terms.
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.
[in] | alpha1 | Exponent of the first gaussian |
[in] | alpha2 | Exponent of the second gaussian |
[in] | A | XYZ coordinates of the first gaussian. |
[in] | B | XYZ coordinates of the second gaussian |
[out] | gamma | Combined exponent (alpha1 + alpha2 ) |
[out] | P | Coordinates of the new gaussian |
[out] | PA | XYZ distances between the new gaussian and the first gaussian |
[out] | PB | XYZ distances between the new gaussian and the second gaussian |
[out] | AB2 | Total distance between the first and second gaussians |
[in] | working_prec | The working precision (binary digits/bits) to use in the calculation |