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: