Interfacing with a C host¶
Warning
Multidimensional arrays are handled in column-major ordering (i.e. Fortran ordering) by the module.
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* 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 <http://www.gnu.org/licenses/>.
*
* For information on the complete list of contributors to the
* PCMSolver API, see: <http://pcmsolver.readthedocs.io/>
*/
#include <stddef.h>
#include <stdio.h>
#include <stdlib.h>
#include <string.h>
#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;
}
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