# -*- coding: utf-8 -*-
"""Contains several constants needed by the dynamics program."""
# bohr radius
a0 = 0.52917721067
# boltzmann
kb = (1.38064852e-23)/(4.35974465e-18)
# kcal/mol to hartree
kcalmol2au = 0.00159360109742
# eV to hartree
ev2au = 0.0367493049512081
# fs to atomic time units
fs2au = 41.34281462
[docs]def from_energyunit(unit):
if unit == "eV":
return ev2au
elif unit == "kcalpermol":
return kcalmol2au
elif unit == "Ha":
return 1.
[docs]def to_energyunit(unit):
if unit == "eV":
return 1./ev2au
elif unit == "kcalpermol":
return 1./kcalmol2au
elif unit == "Ha":
return 1.