tblite
Light-weight tight-binding framework
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include
tblite.h
Go to the documentation of this file.
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/* This file is part of tblite.
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* SPDX-Identifier: LGPL-3.0-or-later
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*
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* tblite is free software: you can redistribute it and/or modify it under
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* the terms of the GNU Lesser General Public License as published by
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* the Free Software Foundation, either version 3 of the License, or
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* (at your option) any later version.
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*
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* tblite is distributed in the hope that it will be useful,
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* but WITHOUT ANY WARRANTY; without even the implied warranty of
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* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
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* GNU Lesser General Public License for more details.
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*
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* You should have received a copy of the GNU Lesser General Public License
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* along with tblite. If not, see <https://www.gnu.org/licenses/>.
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**/
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#pragma once
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#include "
tblite/error.h
"
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#include "
tblite/container.h
"
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#include "
tblite/context.h
"
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#include "
tblite/double_dictionary.h
"
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#include "
tblite/structure.h
"
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#include "
tblite/calculator.h
"
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#include "
tblite/solvation.h
"
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#include "
tblite/result.h
"
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#include "
tblite/table.h
"
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#include "
tblite/param.h
"
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#include "
tblite/version.h
"
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#define tblite_delete(ptr) _Generic((ptr), \
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tblite_error: tblite_delete_error, \
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tblite_container: tblite_delete_container, \
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tblite_context: tblite_delete_context, \
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tblite_structure: tblite_delete_structure, \
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tblite_double_dictionary: tblite_delete_double_dictionary,\
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tblite_calculator: tblite_delete_calculator, \
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tblite_result: tblite_delete_result, \
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tblite_table: tblite_delete_table, \
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tblite_param: tblite_delete_param \
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)(&ptr)
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#define tblite_delete(ptr) _Generic((ptr), \
…
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#define tblite_check(ptr) _Generic((ptr), \
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tblite_error: tblite_check_error, \
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tblite_context: tblite_check_context \
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)(ptr)
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#define tblite_check(ptr) _Generic((ptr), \
…
calculator.h
Provides a single point calculator for performing extended tight-binding computations.
container.h
Provides an interaction container which can be added to a tblite_calculator.
context.h
Provides a persistent configuration object to modify the behaviour of a calculation....
double_dictionary.h
Provides access to the double dictionary class in tblite, which gathers post processing values.
error.h
Provides a light-weight error handler for communicating with the library.
param.h
Provides a representation of a parametrization of an xTB Hamiltonian which can be used to instantiate...
result.h
Provides a storage container tblite_result for all persistent quantities produced in a calculation by...
solvation.h
Provides solvation specific interaction containers which can be added to a tblite_calculator.
structure.h
The structure data tblite_structure is used to represent the system of interest in the library.
table.h
Provides a representation of a generic table data structure.
version.h
Provides access to the version, compatibility and features exported by this API.
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