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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 |
1.8.13