convert_forces#
- mbgdml.utils.convert_forces(forces, e_units_calc, r_units_calc, e_units, r_units)[source]#
Converts forces (or gradients) to specified units.
- Parameters:
forces (
numpy.ndarray) – An array with units of energy and distance matching e_units_calc and r_units_calc.e_units_calc (
str) – Specifies package-specific energy units used in calculation. Available units are'eV','hartree','kcal/mol', and'kJ/mol'.r_units_calc (
str) – Specifies package-specific distance units used in calculation. Available units are'Angstrom'and'bohr'.e_units (
str) – Desired units of energy. Available units are'eV','hartree','kcal/mol', and'kJ/mol'.r_units (
str) – Desired units of distance. Available units are'Angstrom'and'bohr'.
- Returns:
Forces converted into the desired units.
- Return type: