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: GPL-2.0-or-later                                 */
       6              : /*----------------------------------------------------------------------------*/
       7              : 
       8              : #include "libcp2k.h"
       9              : #include <math.h>
      10              : #include <stdio.h>
      11              : #include <stdlib.h>
      12              : 
      13              : /*******************************************************************************
      14              :  * \brief Unit test of the C-interface provided via libcp2k.h
      15              :  * \author Ole Schuett
      16              :  ******************************************************************************/
      17            2 : int main() {
      18              : 
      19            2 :   printf("Unit test starts ...\n");
      20              : 
      21              :   // test cp2k_get_version()
      22            2 :   printf("Testing cp_c_get_version(): ");
      23            2 :   char version_str[100];
      24            2 :   cp2k_get_version(version_str, 100);
      25            2 :   printf("%s.\n", version_str);
      26              : 
      27              :   // create simple input file
      28            2 :   const char *inp_fn = "H2.inp";
      29            2 :   FILE *f = fopen(inp_fn, "w");
      30            2 :   fprintf(f, "&FORCE_EVAL\n");
      31            2 :   fprintf(f, "  METHOD Quickstep\n");
      32            2 :   fprintf(f, "  &DFT\n");
      33            2 :   fprintf(f, "    BASIS_SET_FILE_NAME BASIS_SET\n");
      34            2 :   fprintf(f, "    POTENTIAL_FILE_NAME POTENTIAL\n");
      35            2 :   fprintf(f, "    LSD\n");
      36            2 :   fprintf(f, "    &MGRID\n");
      37            2 :   fprintf(f, "      CUTOFF 140\n");
      38            2 :   fprintf(f, "    &END MGRID\n");
      39            2 :   fprintf(f, "    &QS\n");
      40            2 :   fprintf(f, "      EPS_DEFAULT 1.0E-8\n");
      41            2 :   fprintf(f, "    &END QS\n");
      42            2 :   fprintf(f, "    &SCF\n");
      43            2 :   fprintf(f, "      EPS_DIIS 0.1\n");
      44            2 :   fprintf(f, "      EPS_SCF 1.0E-4\n");
      45            2 :   fprintf(f, "      IGNORE_CONVERGENCE_FAILURE\n");
      46            2 :   fprintf(f, "      MAX_DIIS 4\n");
      47            2 :   fprintf(f, "      MAX_SCF 3\n");
      48            2 :   fprintf(f, "      SCF_GUESS atomic\n");
      49            2 :   fprintf(f, "    &END SCF\n");
      50            2 :   fprintf(f, "    &XC\n");
      51            2 :   fprintf(f, "      &XC_FUNCTIONAL Pade\n");
      52            2 :   fprintf(f, "      &END XC_FUNCTIONAL\n");
      53            2 :   fprintf(f, "    &END XC\n");
      54            2 :   fprintf(f, "  &END DFT\n");
      55            2 :   fprintf(f, "  &SUBSYS\n");
      56            2 :   fprintf(f, "    &CELL\n");
      57            2 :   fprintf(f, "      ABC 8.0 4.0 4.0\n");
      58            2 :   fprintf(f, "    &END CELL\n");
      59            2 :   fprintf(f, "    &COORD\n");
      60            2 :   fprintf(f, "    H     0.000000  0.000000  0.000000\n");
      61            2 :   fprintf(f, "    H     1.000000  0.000000  0.000000\n");
      62            2 :   fprintf(f, "    &END COORD\n");
      63            2 :   fprintf(f, "    &KIND H\n");
      64            2 :   fprintf(f, "      BASIS_SET DZV-GTH-PADE\n");
      65            2 :   fprintf(f, "      POTENTIAL GTH-PADE-q1\n");
      66            2 :   fprintf(f, "    &END KIND\n");
      67            2 :   fprintf(f, "  &END SUBSYS\n");
      68            2 :   fprintf(f, "&END FORCE_EVAL\n");
      69            2 :   fprintf(f, "&GLOBAL\n");
      70            2 :   fprintf(f, "  PRINT_LEVEL SILENT\n");
      71            2 :   fprintf(f, "  PROJECT libcp2k_unittest_H2\n");
      72            2 :   fprintf(f, "&END GLOBAL\n");
      73            2 :   fclose(f);
      74              : 
      75              :   // use input file to create a force environment
      76            2 :   force_env_t force_env;
      77            2 :   cp2k_init();
      78            2 :   cp2k_create_force_env(&force_env, inp_fn, "__STD_OUT__");
      79            2 :   cp2k_calc_energy_force(force_env);
      80              : 
      81              :   // check energy
      82            2 :   double energy;
      83            2 :   cp2k_get_potential_energy(force_env, &energy);
      84            2 :   printf("\n ENERGY: %.12f\n", energy);
      85            2 :   if (fabs(-1.118912797546392 - energy) / fabs(energy) > 1e-13) {
      86            0 :     printf("Wrong energy\n");
      87            0 :     return (-1);
      88              :   }
      89              : 
      90              :   // clean up
      91            2 :   cp2k_finalize();
      92            2 :   remove(inp_fn);
      93              : 
      94            2 :   printf("Unit test finished, found no errors\n");
      95            2 :   return (0);
      96              : }
      97              : 
      98              : // EOF