calculator.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/context.h"
#include "tblite/structure.h"
#include "tblite/result.h"
#include "tblite/param.h"

typedef enum {
   TBLITE_GUESS_SAD = 0,
   TBLITE_GUESS_EEQ = 1,
   TBLITE_GUESS_EEQBC = 2,
} tblite_guess;

typedef enum {
   TBLITE_MIXER_BROYDEN = 1,
} tblite_mixer;

typedef enum {
   TBLITE_LOCALIZATION_FOSTERBOYS = 1,
} tblite_localization_method;

typedef struct _tblite_calculator* tblite_calculator;

typedef struct {
   double smooth_cutoff;
} tblite_xtb_config;

TBLITE_API_ENTRY tblite_calculator TBLITE_API_CALL
tblite_new_gfn2_calculator(tblite_context ctx,
                           tblite_structure mol,
                           tblite_xtb_config* config);

TBLITE_API_ENTRY tblite_calculator TBLITE_API_CALL
tblite_new_gfn1_calculator(tblite_context ctx,
                           tblite_structure mol,
                           tblite_xtb_config* config);

TBLITE_API_ENTRY tblite_calculator TBLITE_API_CALL
tblite_new_ipea1_calculator(tblite_context ctx,
                            tblite_structure mol,
                            tblite_xtb_config* config);

TBLITE_API_ENTRY tblite_calculator TBLITE_API_CALL
tblite_new_xtb_calculator(tblite_context ctx,
                          tblite_structure mol,
                          tblite_param param,
                          tblite_xtb_config* config);

TBLITE_API_ENTRY void TBLITE_API_CALL
tblite_delete_calculator(tblite_calculator* calc);

TBLITE_API_ENTRY void TBLITE_API_CALL
tblite_set_calculator_accuracy(tblite_context ctx,
                               tblite_calculator calc,
                               double acc);

TBLITE_API_ENTRY void TBLITE_API_CALL
tblite_set_calculator_max_iter(tblite_context ctx,
                               tblite_calculator calc,
                               int max_iter);

TBLITE_API_ENTRY void TBLITE_API_CALL
tblite_set_calculator_mixer_damping(tblite_context ctx,
                                    tblite_calculator calc,
                                    double damping);

TBLITE_API_ENTRY void TBLITE_API_CALL
tblite_set_calculator_mixer_memory(tblite_context ctx,
                                   tblite_calculator calc,
                                   int memory);

TBLITE_API_ENTRY void TBLITE_API_CALL
tblite_set_calculator_mixer(tblite_context ctx,
                            tblite_calculator calc,
                            tblite_mixer mixer);

TBLITE_API_ENTRY void TBLITE_API_CALL
tblite_set_calculator_temperature_annealing(tblite_context ctx,
                                            tblite_calculator calc,
                                            double initial_etemp,
                                            int hold,
                                            int cycles);

TBLITE_API_ENTRY void TBLITE_API_CALL
tblite_set_calculator_guess(tblite_context ctx,
                            tblite_calculator calc,
                            tblite_guess guess);

TBLITE_API_ENTRY void TBLITE_API_CALL
tblite_set_calculator_temperature(tblite_context ctx,
                                  tblite_calculator calc,
                                  double etemp);

TBLITE_API_ENTRY void TBLITE_API_CALL
tblite_set_calculator_save_integrals(tblite_context ctx,
                                     tblite_calculator calc,
                                     int save_integrals);

TBLITE_API_ENTRY void TBLITE_API_CALL
tblite_get_calculator_shell_count(tblite_context ctx,
                                  tblite_calculator calc,
                                  int* nsh);

TBLITE_API_ENTRY void TBLITE_API_CALL
tblite_get_calculator_shell_map(tblite_context ctx,
                                tblite_calculator calc,
                                int* sh2at);

TBLITE_API_ENTRY void TBLITE_API_CALL
tblite_get_calculator_angular_momenta(tblite_context ctx,
                                      tblite_calculator calc,
                                      int* am);

TBLITE_API_ENTRY void TBLITE_API_CALL
tblite_get_calculator_orbital_count(tblite_context ctx,
                                    tblite_calculator calc,
                                    int* nao);

TBLITE_API_ENTRY void TBLITE_API_CALL
tblite_get_calculator_orbital_map(tblite_context ctx,
                                  tblite_calculator calc,
                                  int* ao2sh);

TBLITE_API_ENTRY void TBLITE_API_CALL
tblite_get_singlepoint(tblite_context ctx,
                       tblite_structure mol,
                       tblite_calculator calc,
                       tblite_result res);

TBLITE_API_ENTRY void TBLITE_API_CALL
tblite_push_back_post_processing_str(tblite_context ctx,
                                     tblite_calculator calc,
                                     tblite_structure mol,
                                     char* charptr);

TBLITE_API_ENTRY void TBLITE_API_CALL
tblite_push_back_post_processing_param(tblite_context ctx,
                                       tblite_calculator calc,
                                       tblite_structure mol,
                                       tblite_param param);

TBLITE_API_ENTRY void TBLITE_API_CALL
tblite_push_back_post_processing_localization(tblite_context ctx,
                                              tblite_calculator calc,
                                              tblite_structure mol,
                                              tblite_localization_method method);