mirror of https://gitlab.com/QEF/q-e.git
42 lines
1.3 KiB
Fortran
42 lines
1.3 KiB
Fortran
! dftd3 program for computing the dispersion energy and forces from cart
|
|
! and atomic numbers as described in
|
|
!
|
|
! S. Grimme, J. Antony, S. Ehrlich and H. Krieg
|
|
! J. Chem. Phys, 132 (2010), 154104
|
|
!
|
|
! S. Grimme, S. Ehrlich and L. Goerigk, J. Comput. Chem, 32 (2011), 1456
|
|
! (for BJ-damping)
|
|
!
|
|
! Copyright (C) 2009 - 2011 Stefan Grimme, University of Muenster, Germany
|
|
!
|
|
! Repackaging of the original code without any change in the functionality:
|
|
!
|
|
! Copyright (C) 2016, Bálint Aradi
|
|
!
|
|
! This program is free software; you can redistribute it and/or modify
|
|
! it under the terms of the GNU General Public License as published by
|
|
! the Free Software Foundation; either version 1, or (at your option)
|
|
! any later version.
|
|
!
|
|
! This program 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 General Public License for more details.
|
|
!
|
|
! For the GNU General Public License, see <http://www.gnu.org/licenses/>
|
|
!
|
|
|
|
module dftd3_sizes
|
|
implicit none
|
|
|
|
integer, parameter :: max_elem = 94
|
|
|
|
! maximum coordination number references per element
|
|
integer, parameter :: maxc = 5
|
|
|
|
integer, parameter :: nlines = 32385
|
|
|
|
integer, parameter :: npars = 161925
|
|
|
|
end module dftd3_sizes
|