aiida_chemshell.units module

Unit conversion utilities.

class aiida_chemshell.units.UnitsConverter

Bases: object

Unit conversion utility.

ANGSTROM = 0.529177

EV = 27.2114

classmethod angstrom_to_bohr(val: float) → float

Convert Angstrom to Bohr (a.u.).

classmethod bohr_to_angstrom(val: float) → float

Convert bohr (a.u.) to Angstrom.

classmethod ev_to_hartree(val: float) → float

Convert eV to Hartree (a.u.).

classmethod hartree_to_ev(val: float) → float

Convert Hartree (a.u.) to eV.