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             : /*
      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      574678 : libgrpp_shell_t *libgrpp_new_shell(double *origin, int L, int num_primitives,
      33             :                                    double *coeffs, double *alpha) {
      34      574678 :   libgrpp_shell_t *shell = (libgrpp_shell_t *)malloc(sizeof(libgrpp_shell_t));
      35             : 
      36      574678 :   shell->L = L;
      37      574678 :   shell->origin[0] = origin[0];
      38      574678 :   shell->origin[1] = origin[1];
      39      574678 :   shell->origin[2] = origin[2];
      40      574678 :   shell->cart_size = (L + 1) * (L + 2) / 2;
      41      574678 :   shell->cart_list = libgrpp_generate_shell_cartesians(L);
      42             : 
      43      574678 :   shell->num_primitives = num_primitives;
      44      574678 :   shell->coeffs = (double *)calloc(num_primitives, sizeof(double));
      45      574678 :   shell->alpha = (double *)calloc(num_primitives, sizeof(double));
      46     1149356 :   for (int i = 0; i < num_primitives; i++) {
      47      574678 :     shell->coeffs[i] = coeffs[i];
      48      574678 :     shell->alpha[i] = alpha[i];
      49             :   }
      50             : 
      51      574678 :   return shell;
      52             : }
      53             : 
      54             : /**
      55             :  * creates deep copy of the 'libgrpp_shell_t' object
      56             :  */
      57      275414 : libgrpp_shell_t *libgrpp_shell_deep_copy(libgrpp_shell_t *src_shell) {
      58      550828 :   libgrpp_shell_t *new_shell = libgrpp_new_shell(
      59      275414 :       src_shell->origin, src_shell->L, src_shell->num_primitives,
      60             :       src_shell->coeffs, src_shell->alpha);
      61             : 
      62      275414 :   return new_shell;
      63             : }
      64             : 
      65             : /**
      66             :  * removes primitive gaussians (from the contracted function)
      67             :  * with zero coefficients
      68             :  */
      69      275414 : void libgrpp_shell_shrink(libgrpp_shell_t *shell) {
      70      275414 :   int nprim = 0;
      71             : 
      72      550828 :   for (int i = 0; i < shell->num_primitives; i++) {
      73      275414 :     if (fabs(shell->coeffs[i]) > LIBGRPP_ZERO_THRESH) {
      74      275414 :       shell->coeffs[nprim] = shell->coeffs[i];
      75      275414 :       shell->alpha[nprim] = shell->alpha[i];
      76      275414 :       nprim++;
      77             :     }
      78             :   }
      79             : 
      80      275414 :   shell->num_primitives = nprim;
      81      275414 : }
      82             : 
      83             : /**
      84             :  * multiplies coefficients of the primitive gaussians by their normalization
      85             :  * factors
      86             :  */
      87      275414 : void libgrpp_shell_mult_normcoef(libgrpp_shell_t *shell) {
      88      550828 :   for (int i = 0; i < shell->num_primitives; i++) {
      89      275414 :     double norm_factor =
      90      275414 :         libgrpp_gaussian_norm_factor(shell->L, 0, 0, shell->alpha[i]);
      91      275414 :     shell->coeffs[i] *= norm_factor;
      92             :   }
      93      275414 : }
      94             : 
      95             : /**
      96             :  * returns number of Cartesian primitives encapsulated inside the shell
      97             :  */
      98      299264 : int libgrpp_get_shell_size(libgrpp_shell_t *shell) { return shell->cart_size; }
      99             : 
     100             : /**
     101             :  * destructor for the shell object
     102             :  */
     103      574678 : void libgrpp_delete_shell(libgrpp_shell_t *shell) {
     104      574678 :   free(shell->cart_list);
     105      574678 :   free(shell->coeffs);
     106      574678 :   free(shell->alpha);
     107      574678 :   free(shell);
     108      574678 : }
     109             : 
     110      574678 : int *libgrpp_generate_shell_cartesians(int L) {
     111      574678 :   int ncart = (L + 1) * (L + 2) / 2;
     112             : 
     113      574678 :   int *cart_list = (int *)calloc(3 * ncart, sizeof(int));
     114      574678 :   libgrpp_params.cartesian_generator(L, cart_list);
     115             : 
     116      574678 :   return cart_list;
     117             : }