def external_symmetry_factor1(geo):
""" obtain external symmetry factor for a geometry using x2z
"""
# Get initial external symmetry number
if automol.geom.is_atom(geo):
ext_sym_fac = 1.
else:
oriented_geom = to_oriented_geometry(geo)
ext_sym_fac = oriented_geom.sym_num()
return ext_sym_fac
def external_symmetry_factor(geo):
""" obtain external symmetry factor for a geometry using x2z
"""
# Get initial external symmetry number
if automol.geom.is_atom(geo):
ext_sym_fac = 1.
else:
oriented_geom = to_oriented_geometry(geo)
ext_sym_fac = oriented_geom.sym_num()
# Divide symmetry number by enantiomeric factor
if oriented_geom.is_enantiomer():
ext_sym_fac *= 0.5
return ext_sym_fac
def external_symmetry_factor(geo):
""" obtain external symmetry number for a geometry using x2z
"""
# Get initial external symmetry number
if automol.geom.is_atom(geo):
ext_sym_fac = 1.
else:
oriented_geom = _pyx2z.to_oriented_geometry(geo)
ext_sym_fac = oriented_geom.sym_num()
# print('initial ext_sym_fac:', ext_sym_fac)
# Change symmetry number if geometry has enantiomers
if oriented_geom.is_enantiomer():
ext_sym_fac *= 0.5
# print('final ext_sym_fac:', ext_sym_fac)
return ext_sym_fac
def external_symmetry_factor(geo):
""" Obtain the external symmetry factor for a geometry using x2z interface
which determines the initial symmetry factor and then divides by the
enantiomeric factor.
:param geo: molecular geometry
:type geo: automol geometry data structure
:rtype: float
"""
if is_atom(geo):
ext_sym_fac = 1.
else:
oriented_geom = _pyx2z.to_oriented_geometry(geo)
ext_sym_fac = oriented_geom.sym_num()
if oriented_geom.is_enantiomer():
ext_sym_fac *= 0.5
return ext_sym_fac