tblite
Light-weight tight-binding framework
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tblite.h
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1/* This file is part of tblite.
2 * SPDX-Identifier: LGPL-3.0-or-later
3 *
4 * tblite is free software: you can redistribute it and/or modify it under
5 * the terms of the GNU Lesser General Public License as published by
6 * the Free Software Foundation, either version 3 of the License, or
7 * (at your option) any later version.
8 *
9 * tblite is distributed in the hope that it will be useful,
10 * but WITHOUT ANY WARRANTY; without even the implied warranty of
11 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
12 * GNU Lesser General Public License for more details.
13 *
14 * You should have received a copy of the GNU Lesser General Public License
15 * along with tblite. If not, see <https://www.gnu.org/licenses/>.
16**/
17
30#pragma once
31
32#include "tblite/error.h"
33#include "tblite/container.h"
34#include "tblite/context.h"
36#include "tblite/structure.h"
37#include "tblite/calculator.h"
38#include "tblite/result.h"
39#include "tblite/table.h"
40#include "tblite/param.h"
41#include "tblite/version.h"
42
46#define tblite_delete(ptr) _Generic((ptr), \
47 tblite_error: tblite_delete_error, \
48 tblite_container: tblite_delete_container, \
49 tblite_context: tblite_delete_context, \
50 tblite_structure: tblite_delete_structure, \
51 tblite_double_dictionary: tblite_delete_double_dictionary,\
52 tblite_calculator: tblite_delete_calculator, \
53 tblite_result: tblite_delete_result, \
54 tblite_table: tblite_delete_table, \
55 tblite_param: tblite_delete_param \
56 )(&ptr)
57
Provides a single point calculator for performing extended tight-binding computations.
Provides an interaction container which can be added to a tblite_calculator.
Provides a persistent configuration object to modify the behaviour of a calculation....
Provides access to the double dictionary class in tblite, which gathers post processing values.
Provides a light-weight error handler for communicating with the library.
Provides a representation of a parametrization of an xTB Hamiltonian which can be used to instantiate...
Provides a storage container tblite_result for all persistent quantities produced in a calculation by...
The structure data tblite_structure is used to represent the system of interest in the library.
Provides a representation of a generic table data structure.
Provides access to the version, compatibility and features exported by this API.