! ! MiMiC: A Framework for Multiscale Modeling in Computational Chemistry ! Copyright (C) 2015-2022 The MiMiC Contributors (see CONTRIBUTORS file for details). ! ! This file is part of MiMiC. ! ! MiMiC 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. ! ! MiMiC 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 this program. If not, see <http://www.gnu.org/licenses/>. ! !> contains constants declarations MiMiC module mimic_constants use mimic_precision, only: dp implicit none private public :: mimic_covrad public :: mimic_bohr !> covalent radii database in Angstrom real(dp), dimension(99), parameter :: mimic_covrad = [0.32_dp, & 0.93_dp, 1.23_dp, 0.90_dp, 0.82_dp, 0.77_dp,& 0.75_dp, 0.73_dp, 0.72_dp, 0.71_dp, 1.54_dp, & 1.36_dp, 1.18_dp, 1.11_dp, 1.06_dp, 1.02_dp, & 0.99_dp, 0.98_dp, 2.03_dp, 1.74_dp, 1.44_dp, & 1.32_dp, 1.22_dp, 1.18_dp, 1.17_dp, 1.17_dp, & 1.16_dp, 1.15_dp, 1.17_dp, 1.25_dp, 1.26_dp, & 1.22_dp, 1.20_dp, 1.16_dp, 1.14_dp, 1.12_dp,& 2.16_dp, 1.91_dp, 1.62_dp, 1.45_dp, 1.34_dp, & 1.30_dp, 1.27_dp, 1.25_dp, 1.25_dp, 1.28_dp, & 1.34_dp, 1.48_dp, 1.44_dp, 1.41_dp, 1.40_dp, & 1.36_dp, 1.33_dp, 1.31_dp, 2.35_dp, 1.98_dp, & 1.69_dp, 1.65_dp, 1.65_dp, 1.64_dp, 1.63_dp, & 1.62_dp, 1.85_dp, 1.61_dp, 1.59_dp, 1.59_dp,& 1.58_dp, 1.57_dp, 1.56_dp, 1.56_dp, 1.56_dp, & 1.44_dp, 1.34_dp, 1.30_dp, 1.28_dp, 1.26_dp, & 1.27_dp, 1.30_dp, 1.34_dp, 1.49_dp, 1.48_dp, & 1.47_dp, 1.46_dp, 1.46_dp, 1.45_dp, 0.00_dp, & 0.00_dp, 0.00_dp, 0.00_dp, 1.65_dp,0.00_dp, & 1.42_dp, 0.00_dp, 0.00_dp, 0.00_dp, 0.00_dp,& 0.00_dp, 0.00_dp, 0.00_dp] !> conversion factor from Angstrom to Bohr real(dp), parameter :: mimic_bohr = 1.0_dp/0.529177210859_dp end module mimic_constants