# Interfacing with a C host¶

Warning

Multidimensional arrays are handled in column-major ordering (i.e. Fortran ordering) by the module.

  1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 /** * PCMSolver, an API for the Polarizable Continuum Model * Copyright (C) 2016 Roberto Di Remigio, Luca Frediani and collaborators. * * This file is part of PCMSolver. * * PCMSolver is free software: you can redistribute it and/or modify * it under the terms of the GNU Lesser General Public License as published by * the Free Software Foundation, either version 3 of the License, or * (at your option) any later version. * * PCMSolver is distributed in the hope that it will be useful, * but WITHOUT ANY WARRANTY; without even the implied warranty of * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the * GNU Lesser General Public License for more details. * * You should have received a copy of the GNU Lesser General Public License * along with PCMSolver. If not, see . * * For information on the complete list of contributors to the * PCMSolver API, see: */ #include #include #include #include #include "PCMInput.h" #include "pcmsolver.h" #include "C_host-functions.h" #define NR_NUCLEI 6 FILE * output; void host_writer(const char * message) { fprintf(output, "%s\n", message); } int main() { output = fopen("C_host.out", "w+"); if (!pcmsolver_is_compatible_library()) { fprintf(stderr, "%s\n", "PCMSolver library not compatible"); exit(EXIT_FAILURE); } fprintf(output, "%s\n", "Starting a PCMSolver calculation"); // Use C2H4 in D2h symmetry double charges[NR_NUCLEI] = {6.0, 1.0, 1.0, 6.0, 1.0, 1.0}; double coordinates[3 * NR_NUCLEI] = {0.0, 0.000000, 1.257892, 0.0, 1.745462, 2.342716, 0.0, -1.745462, 2.342716, 0.0, 0.000000, -1.257892, 0.0, 1.745462, -2.342716, 0.0, -1.745462, -2.342716}; // This means the molecular point group has three generators: // the Oxy, Oxz and Oyz planes int symmetry_info[4] = {3, 4, 2, 1}; struct PCMInput host_input = pcmsolver_input(); pcmsolver_context_t * pcm_context = pcmsolver_new(PCMSOLVER_READER_HOST, NR_NUCLEI, charges, coordinates, symmetry_info, &host_input, host_writer); pcmsolver_print(pcm_context); int grid_size = pcmsolver_get_cavity_size(pcm_context); int irr_grid_size = pcmsolver_get_irreducible_cavity_size(pcm_context); double * grid = (double *)calloc(3 * grid_size, sizeof(double)); pcmsolver_get_centers(pcm_context, grid); double * areas = (double *)calloc(grid_size, sizeof(double)); pcmsolver_get_areas(pcm_context, areas); double * mep = nuclear_mep(NR_NUCLEI, charges, coordinates, grid_size, grid); const char * mep_lbl = {"NucMEP"}; pcmsolver_set_surface_function(pcm_context, grid_size, mep, mep_lbl); const char * asc_lbl = {"NucASC"}; // This is the Ag irreducible representation (totally symmetric) int irrep = 0; pcmsolver_compute_asc(pcm_context, mep_lbl, asc_lbl, irrep); double * asc_Ag = (double *)calloc(grid_size, sizeof(double)); pcmsolver_get_surface_function(pcm_context, grid_size, asc_Ag, asc_lbl); double energy = pcmsolver_compute_polarization_energy(pcm_context, mep_lbl, asc_lbl); fprintf(output, "Polarization energy: %20.12f\n", energy); double * asc_neq_B3g = (double *)calloc(grid_size, sizeof(double)); const char * asc_neq_B3g_lbl = {"OITASC"}; // This is the B3g irreducible representation irrep = 3; pcmsolver_compute_response_asc(pcm_context, mep_lbl, asc_neq_B3g_lbl, irrep); pcmsolver_get_surface_function( pcm_context, grid_size, asc_neq_B3g, asc_neq_B3g_lbl); // Equilibrium ASC in B3g symmetry. // This is an internal check: the relevant segment of the vector // should be the same as the one calculated using pcmsolver_compute_response_asc double * asc_B3g = (double *)calloc(grid_size, sizeof(double)); const char * asc_B3g_lbl = {"ASCB3g"}; pcmsolver_compute_asc(pcm_context, mep_lbl, asc_B3g_lbl, irrep); pcmsolver_get_surface_function(pcm_context, grid_size, asc_B3g, asc_B3g_lbl); // Check that everything calculated is OK // Cavity size const int ref_size = 576; if (grid_size != ref_size) { fprintf(stderr, "%s\n", "Error in the cavity size, please file an issue on: " "https://github.com/PCMSolver/pcmsolver"); exit(EXIT_FAILURE); } else { fprintf(output, "%s\n", "Test on cavity size: PASSED"); } // Irreducible cavity size const int ref_irr_size = 72; if (irr_grid_size != ref_irr_size) { fprintf(stderr, "%s\n", "Error in the irreducible cavity size, please file an " "issue on: https://github.com/PCMSolver/pcmsolver"); exit(EXIT_FAILURE); } else { fprintf(output, "%s\n", "Test on irreducible cavity size: PASSED"); } // Polarization energy const double ref_energy = -0.437960027982; if (!check_unsigned_error(energy, ref_energy, 1.0e-7)) { fprintf(stderr, "%s\n", "Error in the polarization energy, please file an issue " "on: https://github.com/PCMSolver/pcmsolver"); exit(EXIT_FAILURE); } else { fprintf(output, "%s\n", "Test on polarization energy: PASSED"); } // Surface functions test_surface_functions( output, grid_size, mep, asc_Ag, asc_B3g, asc_neq_B3g, areas); pcmsolver_save_surface_functions(pcm_context); pcmsolver_save_surface_function(pcm_context, asc_lbl); pcmsolver_load_surface_function(pcm_context, mep_lbl); pcmsolver_write_timings(pcm_context); pcmsolver_delete(pcm_context); free(grid); free(mep); free(asc_Ag); free(asc_B3g); free(asc_neq_B3g); free(areas); fclose(output); return EXIT_SUCCESS; }