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 "libgrpp.h"
16 :
17 : #include <assert.h>
18 : #include <stdio.h>
19 : #include <stdlib.h>
20 : #include <string.h>
21 :
22 : #include "grpp_utils.h"
23 :
24 : /**
25 : * Evaluates integrals over the full GRPP operator consisting of three parts:
26 : * - scalar relativistic (local)
27 : * - scalar relativistic (semi-local)
28 : * - effective spin-orbit (semi-local)
29 : * - outercore potentials (non-local)
30 : *
31 : * See libgrpp.h for the definition of the libgrpp_grpp_t structure.
32 : */
33 0 : void libgrpp_full_grpp_integrals(libgrpp_shell_t *shell_A,
34 : libgrpp_shell_t *shell_B,
35 : libgrpp_grpp_t *grpp_operator,
36 : double *grpp_origin, double *arep_matrix,
37 : double *so_x_matrix, double *so_y_matrix,
38 : double *so_z_matrix) {
39 0 : assert(libgrpp_is_initialized());
40 :
41 0 : size_t size = shell_A->cart_size * shell_B->cart_size;
42 0 : double *buf_arep = (double *)calloc(size, sizeof(double));
43 0 : double *buf_so_x = (double *)calloc(size, sizeof(double));
44 0 : double *buf_so_y = (double *)calloc(size, sizeof(double));
45 0 : double *buf_so_z = (double *)calloc(size, sizeof(double));
46 :
47 0 : memset(arep_matrix, 0, sizeof(double) * size);
48 0 : memset(so_x_matrix, 0, sizeof(double) * size);
49 0 : memset(so_y_matrix, 0, sizeof(double) * size);
50 0 : memset(so_z_matrix, 0, sizeof(double) * size);
51 :
52 : /*
53 : * radially-local ("type-1") integrals
54 : */
55 0 : libgrpp_type1_integrals(shell_A, shell_B, grpp_origin, grpp_operator->U_L,
56 : buf_arep);
57 0 : libgrpp_daxpy(size, 1.0, buf_arep, arep_matrix);
58 :
59 : /*
60 : * semilocal AREP ("type-2") integrals
61 : */
62 0 : for (int L = 0; L < grpp_operator->n_arep; L++) {
63 0 : libgrpp_type2_integrals(shell_A, shell_B, grpp_origin,
64 0 : grpp_operator->U_arep[L], buf_arep);
65 0 : libgrpp_daxpy(size, 1.0, buf_arep, arep_matrix);
66 : }
67 :
68 : /*
69 : * semilocal SO ("type-3") integrals
70 : */
71 0 : for (int i_so = 0; i_so < grpp_operator->n_esop; i_so++) {
72 0 : libgrpp_potential_t *so_potential = grpp_operator->U_esop[i_so];
73 0 : libgrpp_spin_orbit_integrals(shell_A, shell_B, grpp_origin, so_potential,
74 : buf_so_x, buf_so_y, buf_so_z);
75 :
76 0 : int L = so_potential->L;
77 0 : libgrpp_daxpy(size, 2.0 / (2 * L + 1), buf_so_x, so_x_matrix);
78 0 : libgrpp_daxpy(size, 2.0 / (2 * L + 1), buf_so_y, so_y_matrix);
79 0 : libgrpp_daxpy(size, 2.0 / (2 * L + 1), buf_so_z, so_z_matrix);
80 : }
81 :
82 : /*
83 : * integrals over outercore non-local potentials,
84 : * the part specific for GRPP.
85 : *
86 : * note that proper pre-factors for the SO part are calculated inside
87 : * the libgrpp_outercore_potential_integrals() procedure.
88 : */
89 0 : libgrpp_outercore_potential_integrals(
90 : shell_A, shell_B, grpp_origin, grpp_operator->n_oc_shells,
91 : grpp_operator->U_oc, grpp_operator->oc_shells, buf_arep, buf_so_x,
92 : buf_so_y, buf_so_z);
93 :
94 0 : libgrpp_daxpy(size, 1.0, buf_arep, arep_matrix);
95 0 : libgrpp_daxpy(size, 1.0, buf_so_x, so_x_matrix);
96 0 : libgrpp_daxpy(size, 1.0, buf_so_y, so_y_matrix);
97 0 : libgrpp_daxpy(size, 1.0, buf_so_z, so_z_matrix);
98 :
99 : /*
100 : * cleanup
101 : */
102 0 : free(buf_arep);
103 0 : free(buf_so_x);
104 0 : free(buf_so_y);
105 0 : free(buf_so_z);
106 0 : }
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