result.h

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/* This file is part of tblite.
 * SPDX-Identifier: LGPL-3.0-or-later
 *
 * tblite 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.
 *
 * tblite 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 tblite.  If not, see <https://www.gnu.org/licenses/>.
**/
 
#pragma once
 
#include "tblite/macros.h"
#include "tblite/error.h"
#include "tblite/double_dictionary.h"
 
typedef struct _tblite_result* tblite_result;
 
TBLITE_API_ENTRY tblite_result TBLITE_API_CALL
tblite_new_result(void);
 
TBLITE_API_ENTRY tblite_result TBLITE_API_CALL
tblite_copy_result(tblite_result res);
 
TBLITE_API_ENTRY void TBLITE_API_CALL
tblite_delete_result(tblite_result* res);
 
TBLITE_API_ENTRY void TBLITE_API_CALL
tblite_get_result_number_of_atoms(tblite_error error,
                                  tblite_result res,
                                  int* nat);
 
TBLITE_API_ENTRY void TBLITE_API_CALL
tblite_get_result_number_of_shells(tblite_error error,
                                   tblite_result res,
                                   int* nsh);
 
TBLITE_API_ENTRY void TBLITE_API_CALL
tblite_get_result_number_of_orbitals(tblite_error error,
                                     tblite_result res,
                                     int* nao);
 
TBLITE_API_ENTRY void TBLITE_API_CALL
tblite_get_result_number_of_spins(tblite_error error,
                                  tblite_result res,
                                  int* nspin);
 
TBLITE_API_ENTRY void TBLITE_API_CALL
tblite_get_result_energy(tblite_error error,
                         tblite_result res,
                         double* energy);
 
TBLITE_API_ENTRY void TBLITE_API_CALL
tblite_get_result_energies(tblite_error error,
                           tblite_result res,
                           double* energies);
 
TBLITE_API_ENTRY void TBLITE_API_CALL
tblite_get_result_gradient(tblite_error error,
                           tblite_result res,
                           double* gradient);
 
TBLITE_API_ENTRY void TBLITE_API_CALL
tblite_get_result_virial(tblite_error error,
                         tblite_result res,
                         double* sigma);
 
TBLITE_API_ENTRY void TBLITE_API_CALL
tblite_get_result_charges(tblite_error error,
                          tblite_result res,
                          double* charges);
 
TBLITE_API_ENTRY void TBLITE_API_CALL
tblite_get_result_bond_orders(tblite_error error,
                              tblite_result res,
                              double* mbo);
 
TBLITE_API_ENTRY void TBLITE_API_CALL
tblite_get_result_dipole(tblite_error error,
                         tblite_result res,
                         double dipole[3]);
 
TBLITE_API_ENTRY void TBLITE_API_CALL
tblite_get_result_quadrupole(tblite_error error,
                             tblite_result res,
                             double quadrupole[6]);
 
TBLITE_API_ENTRY void TBLITE_API_CALL
tblite_get_result_orbital_energies(tblite_error error,
                                   tblite_result res,
                                   double* emo);
 
TBLITE_API_ENTRY void TBLITE_API_CALL
tblite_get_result_orbital_occupations(tblite_error error,
                                      tblite_result res,
                                      double* occ);
 
TBLITE_API_ENTRY void TBLITE_API_CALL
tblite_get_result_orbital_coefficients(tblite_error error,
                                       tblite_result res,
                                       double* cmat);
 
TBLITE_API_ENTRY void TBLITE_API_CALL
tblite_get_result_density_matrix(tblite_error error,
                                 tblite_result res,
                                 double* pmat);
 
TBLITE_API_ENTRY void TBLITE_API_CALL
tblite_get_result_overlap_matrix(tblite_error error,
                                 tblite_result res,
                                 double* smat);
 
TBLITE_API_ENTRY void TBLITE_API_CALL
tblite_get_result_hamiltonian_matrix(tblite_error error,
                                     tblite_result res,
                                     double* hmat);
 
TBLITE_API_ENTRY tblite_double_dictionary TBLITE_API_CALL
tblite_get_post_processing_dict(tblite_error error,
                                tblite_result res);