Line data    Source code

       1              : /*----------------------------------------------------------------------------*/
       2              : /*  CP2K: A general program to perform molecular dynamics simulations         */
       3              : /*  Copyright 2000-2026 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              : /*
      16              :  * representation of atom-centered shell of contracted Gaussian functions
      17              :  */
      18              : #include <math.h>
      19              : #include <stdlib.h>
      20              : 
      21              : #ifndef M_PI
      22              : #define M_PI 3.1415926535897932384626433
      23              : #endif
      24              : 
      25              : #include "libgrpp.h"
      26              : 
      27              : #include "grpp_norm_gaussian.h"
      28              : 
      29              : /**
      30              :  * constructs new object representing a shell; returns pointer to it.
      31              :  */
      32      2073456 : libgrpp_shell_t *libgrpp_new_shell(double *origin, int L, int num_primitives,
      33              :                                    double *coeffs, double *alpha) {
      34      2073456 :   libgrpp_shell_t *shell = (libgrpp_shell_t *)malloc(sizeof(libgrpp_shell_t));
      35              : 
      36      2073456 :   shell->L = L;
      37      2073456 :   shell->origin[0] = origin[0];
      38      2073456 :   shell->origin[1] = origin[1];
      39      2073456 :   shell->origin[2] = origin[2];
      40      2073456 :   shell->cart_size = (L + 1) * (L + 2) / 2;
      41      2073456 :   shell->cart_list = libgrpp_generate_shell_cartesians(L);
      42              : 
      43      2073456 :   shell->num_primitives = num_primitives;
      44      2073456 :   shell->coeffs = (double *)calloc(num_primitives, sizeof(double));
      45      2073456 :   shell->alpha = (double *)calloc(num_primitives, sizeof(double));
      46      4146912 :   for (int i = 0; i < num_primitives; i++) {
      47      2073456 :     shell->coeffs[i] = coeffs[i];
      48      2073456 :     shell->alpha[i] = alpha[i];
      49              :   }
      50              : 
      51      2073456 :   return shell;
      52              : }
      53              : 
      54              : /**
      55              :  * creates deep copy of the 'libgrpp_shell_t' object
      56              :  */
      57       987422 : libgrpp_shell_t *libgrpp_shell_deep_copy(libgrpp_shell_t *src_shell) {
      58      1974844 :   libgrpp_shell_t *new_shell = libgrpp_new_shell(
      59       987422 :       src_shell->origin, src_shell->L, src_shell->num_primitives,
      60              :       src_shell->coeffs, src_shell->alpha);
      61              : 
      62       987422 :   return new_shell;
      63              : }
      64              : 
      65              : /**
      66              :  * removes primitive gaussians (from the contracted function)
      67              :  * with zero coefficients
      68              :  */
      69       987422 : void libgrpp_shell_shrink(libgrpp_shell_t *shell) {
      70       987422 :   int nprim = 0;
      71              : 
      72      1974844 :   for (int i = 0; i < shell->num_primitives; i++) {
      73       987422 :     if (fabs(shell->coeffs[i]) > LIBGRPP_ZERO_THRESH) {
      74       987422 :       shell->coeffs[nprim] = shell->coeffs[i];
      75       987422 :       shell->alpha[nprim] = shell->alpha[i];
      76       987422 :       nprim++;
      77              :     }
      78              :   }
      79              : 
      80       987422 :   shell->num_primitives = nprim;
      81       987422 : }
      82              : 
      83              : /**
      84              :  * multiplies coefficients of the primitive gaussians by their normalization
      85              :  * factors
      86              :  */
      87       987422 : void libgrpp_shell_mult_normcoef(libgrpp_shell_t *shell) {
      88      1974844 :   for (int i = 0; i < shell->num_primitives; i++) {
      89       987422 :     double norm_factor =
      90       987422 :         libgrpp_gaussian_norm_factor(shell->L, 0, 0, shell->alpha[i]);
      91       987422 :     shell->coeffs[i] *= norm_factor;
      92              :   }
      93       987422 : }
      94              : 
      95              : /**
      96              :  * returns number of Cartesian primitives encapsulated inside the shell
      97              :  */
      98      1086034 : int libgrpp_get_shell_size(libgrpp_shell_t *shell) { return shell->cart_size; }
      99              : 
     100              : /**
     101              :  * destructor for the shell object
     102              :  */
     103      2073456 : void libgrpp_delete_shell(libgrpp_shell_t *shell) {
     104      2073456 :   free(shell->cart_list);
     105      2073456 :   free(shell->coeffs);
     106      2073456 :   free(shell->alpha);
     107      2073456 :   free(shell);
     108      2073456 : }
     109              : 
     110      2073456 : int *libgrpp_generate_shell_cartesians(int L) {
     111      2073456 :   int ncart = (L + 1) * (L + 2) / 2;
     112              : 
     113      2073456 :   int *cart_list = (int *)calloc(3 * ncart, sizeof(int));
     114      2073456 :   libgrpp_params.cartesian_generator(L, cart_list);
     115              : 
     116      2073456 :   return cart_list;
     117              : }