contains constants declarations MiMiC
| Type | Visibility | Attributes | Name | Initial | |||
|---|---|---|---|---|---|---|---|
| real(kind=dp), | public, | parameter, dimension(99) | :: | 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] | covalent radii database in Angstrom |
| real(kind=dp), | public, | parameter | :: | mimic_bohr | = | 1.0_dp/0.529177210859_dp | conversion factor from Angstrom to Bohr |