Line data    Source code

       1              : /*----------------------------------------------------------------------------*/
       2              : /*  CP2K: A general program to perform molecular dynamics simulations         */
       3              : /*  Copyright 2000-2025 CP2K developers group <https://cp2k.org>              */
       4              : /*                                                                            */
       5              : /*  SPDX-License-Identifier: MIT                                              */
       6              : /*----------------------------------------------------------------------------*/
       7              : 
       8              : /*
       9              :  *  libgrpp - a library for the evaluation of integrals over
      10              :  *            generalized relativistic pseudopotentials.
      11              :  *
      12              :  *  Copyright (C) 2021-2023 Alexander Oleynichenko
      13              :  */
      14              : 
      15              : #include <math.h>
      16              : 
      17              : #ifndef M_PI
      18              : #define M_PI 3.14159265358979323846
      19              : #endif
      20              : 
      21              : #include "grpp_norm_gaussian.h"
      22              : 
      23              : /**
      24              :  * Calculates normalization factor for the cartesian Gaussian x^n y^l z^m
      25              :  * exp(-alpha*r^2)
      26              :  */
      27       388352 : double libgrpp_gaussian_norm_factor(int n, int l, int m, double alpha) {
      28       388352 :   return pow(2 * alpha / M_PI, 0.75) *
      29       388352 :          pow(4 * alpha, 0.5 * (n + l + m)); /* /
      30              :           sqrt((double) double_factorial(2 * n - 1) *
      31              :                (double) double_factorial(2 * l - 1) *
      32              :                (double) double_factorial(2 * m - 1));*/
      33              : }