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Add license information to source files.
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‎COPYING renamed to ‎LICENSE

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‎lib/api.f90

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! Library interface for the dftd3 program.
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!
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! Copyright (C) 2016, Bálint Aradi
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!
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! This program is free software; you can redistribute it and/or modify
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! it under the terms of the GNU General Public License as published by
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! the Free Software Foundation; either version 1, or (at your option)
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! any later version.
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!
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! This program 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 General Public License for more details.
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!
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! For the GNU General Public License, see <http://www.gnu.org/licenses/>
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!
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!> This module contains the API to access DFT-D3 functionality.
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!!
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module dftd3_api

‎lib/common.f90

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! dftd3 program for computing the dispersion energy and forces from cart
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! and atomic numbers as described in
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!
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! S. Grimme, J. Antony, S. Ehrlich and H. Krieg
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! J. Chem. Phys, 132 (2010), 154104
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!
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! S. Grimme, S. Ehrlich and L. Goerigk, J. Comput. Chem, 32 (2011), 1456
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! (for BJ-damping)
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!
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! Copyright (C) 2009 - 2011 Stefan Grimme, University of Muenster, Germany
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!
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! Repackaging of the original code without any change in the functionality:
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!
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! Copyright (C) 2016, Bálint Aradi
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!
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! This program is free software; you can redistribute it and/or modify
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! it under the terms of the GNU General Public License as published by
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! the Free Software Foundation; either version 1, or (at your option)
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! any later version.
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!
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! This program 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 General Public License for more details.
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!
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! For the GNU General Public License, see <http://www.gnu.org/licenses/>
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!
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module dftd3_common
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implicit none
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‎lib/core.f90

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! and atomic numbers as described in
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!
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! S. Grimme, J. Antony, S. Ehrlich and H. Krieg
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! A consistent and accurate ab initio parameterization of density functi
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! (DFT-D) for the 94 elements H-Pu
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! J. Chem. Phys, 132 (2010), 154104
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!
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! if BJ-damping is used
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! S. Grimme, S. Ehrlich and L. Goerigk, J. Comput. Chem, 32 (2011), 1456
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! (for BJ-damping)
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!
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! should be cited as well.
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! Copyright (C) 2009 - 2011 Stefan Grimme, University of Muenster, Germany
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!
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! Copyright (C) 2009 - 2011 Stefan Grimme, University of Muenster, Germa
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! Repackaging of the original code without any change in the functionality:
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!
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! Copyright (C) 2016, Bálint Aradi
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!
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! This program is free software; you can redistribute it and/or modify
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! it under the terms of the GNU General Public License as published by
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! the Free Software Foundation; either version 1, or (at your option)
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! any later version.
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!
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! This program 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 General Public License for more details.
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!
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! For the GNU General Public License, see <http://www.gnu.org/licenses/>
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!
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module dftd3_core
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use dftd3_sizes

‎lib/pars.f90

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! dftd3 program for computing the dispersion energy and forces from cart
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! and atomic numbers as described in
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!
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! S. Grimme, J. Antony, S. Ehrlich and H. Krieg
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! J. Chem. Phys, 132 (2010), 154104
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!
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! S. Grimme, S. Ehrlich and L. Goerigk, J. Comput. Chem, 32 (2011), 1456
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! (for BJ-damping)
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!
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! Copyright (C) 2009 - 2011 Stefan Grimme, University of Muenster, Germany
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!
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! Repackaging of the original code without any change in the functionality:
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!
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! Copyright (C) 2016, Bálint Aradi
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!
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! This program is free software; you can redistribute it and/or modify
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! it under the terms of the GNU General Public License as published by
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! the Free Software Foundation; either version 1, or (at your option)
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! any later version.
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!
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! This program 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 General Public License for more details.
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!
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! For the GNU General Public License, see <http://www.gnu.org/licenses/>
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!
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module dftd3_pars
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use dftd3_sizes, only : npars
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use dftd3_common, only : wp

‎lib/sizes.f90

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! dftd3 program for computing the dispersion energy and forces from cart
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! and atomic numbers as described in
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!
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! S. Grimme, J. Antony, S. Ehrlich and H. Krieg
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! J. Chem. Phys, 132 (2010), 154104
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!
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! S. Grimme, S. Ehrlich and L. Goerigk, J. Comput. Chem, 32 (2011), 1456
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! (for BJ-damping)
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!
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! Copyright (C) 2009 - 2011 Stefan Grimme, University of Muenster, Germany
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!
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! Repackaging of the original code without any change in the functionality:
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!
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! Copyright (C) 2016, Bálint Aradi
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!
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! This program is free software; you can redistribute it and/or modify
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! it under the terms of the GNU General Public License as published by
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! the Free Software Foundation; either version 1, or (at your option)
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! any later version.
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!
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! This program 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 General Public License for more details.
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!
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! For the GNU General Public License, see <http://www.gnu.org/licenses/>
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!
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module dftd3_sizes
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implicit none
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‎prg/extras.f90

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! and atomic numbers as described in
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!
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! S. Grimme, J. Antony, S. Ehrlich and H. Krieg
5-
! A consistent and accurate ab initio parameterization of density functi
6-
! (DFT-D) for the 94 elements H-Pu
75
! J. Chem. Phys, 132 (2010), 154104
86
!
9-
! if BJ-damping is used
107
! S. Grimme, S. Ehrlich and L. Goerigk, J. Comput. Chem, 32 (2011), 1456
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! (for BJ-damping)
119
!
12-
! should be cited as well.
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! Copyright (C) 2009 - 2011 Stefan Grimme, University of Muenster, Germany
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!
14-
! Copyright (C) 2009 - 2011 Stefan Grimme, University of Muenster, Germa
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! Repackaging of the original code without any change in the functionality:
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!
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! Copyright (C) 2016, Bálint Aradi
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!
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! This program is free software; you can redistribute it and/or modify
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! it under the terms of the GNU General Public License as published by
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! the Free Software Foundation; either version 1, or (at your option)
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! any later version.
20-
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!
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! This program 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 General Public License for more details.
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!
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! For the GNU General Public License, see <http://www.gnu.org/licenses/>
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!
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module dftd3_extras
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use dftd3_common

‎prg/main.f90

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! dftd3 program for computing the dispersion energy and forces from cartesian
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! atomic coordinates and atomic numbers as described in
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! dftd3 program for computing the dispersion energy and forces from cart
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! and atomic numbers as described in
33
!
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! S. Grimme, J. Antony, S. Ehrlich and H. Krieg
5-
! A consistent and accurate ab initio parameterization of density functional
6-
! dispersion correction (DFT-D) for the 94 elements H-Pu
75
! J. Chem. Phys, 132 (2010), 154104
8-
!
9-
! if BJ-damping is used
10-
! S. Grimme, S. Ehrlich and L. Goerigk, J. Comput. Chem, 32 (2011), 1456-1465.
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!
12-
! should be cited as well.
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! S. Grimme, S. Ehrlich and L. Goerigk, J. Comput. Chem, 32 (2011), 1456
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! (for BJ-damping)
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!
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! Copyright (C) 2009 - 2011 Stefan Grimme, University of Muenster, Germany
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!
16-
! This program is free software; you can redistribute it and/or modify it under
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! the terms of the GNU General Public License as published by the Free Software
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! Foundation; either version 1, or (at your option) any later version.
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! Repackaging of the original code without any change in the functionality:
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!
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! This program is distributed in the hope that it will be useful, but WITHOUT
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! ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS
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! FOR A PARTICULAR PURPOSE. See the GNU General Public License for more
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! details.
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! Copyright (C) 2016, Bálint Aradi
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!
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! This program is free software; you can redistribute it and/or modify
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! it under the terms of the GNU General Public License as published by
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! the Free Software Foundation; either version 1, or (at your option)
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! any later version.
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!
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! This program 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 General Public License for more details.
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!
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! For the GNU General Public License, see <http://www.gnu.org/licenses/>
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!
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program dftd3_main
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use dftd3_common
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use dftd3_core

‎test/testapi.f90

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! Simple demonstration of how to use dftd3 as a library.
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!
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! Copyright (C) 2016, Bálint Aradi
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!
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! This program is free software; you can redistribute it and/or modify
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! it under the terms of the GNU General Public License as published by
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! the Free Software Foundation; either version 1, or (at your option)
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! any later version.
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!
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! This program 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 General Public License for more details.
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!
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! For the GNU General Public License, see <http://www.gnu.org/licenses/>
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!
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! Tests the dftd3 API by calculating the dispersion for a small DNA fragment.
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!
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program testapi

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