def as_subgroup(topgroup, axes, subgroup=None):
from pyscf.symm import std_symb
from pyscf.symm.param import SUBGROUP
groupname, axes = get_subgroup(topgroup, axes)
if isinstance(subgroup, (str, unicode)):
subgroup = std_symb(subgroup)
if groupname == 'C2v' and subgroup == 'Cs':
axes = numpy.einsum('ij,kj->ki',
rotation_mat(axes[1], numpy.pi / 2), axes)
elif (groupname == 'D2' and re.search(r'D\d+d', topgroup)
and subgroup in ('C2v', 'Cs')):
# Special treatment for D2d, D4d, .... get_subgroup gives D2 by
# default while C2v is also D2d's subgroup.
groupname = 'C2v'
axes = numpy.einsum('ij,kj->ki',
rotation_mat(axes[2], numpy.pi / 4), axes)
elif topgroup in ('Td', 'T', 'Th') and subgroup == 'C2v':
x, y, z = axes
x = _normalize(x + y)
y = numpy.cross(z, x)
axes = numpy.array((x, y, z))
elif subgroup not in SUBGROUP[groupname]:
raise PointGroupSymmetryError('%s not in Ablien subgroup of %s' %
(subgroup, topgroup))
groupname = subgroup
return groupname, axes
def as_subgroup(topgroup, axes, subgroup=None):
from pyscf.symm import std_symb
from pyscf.symm.param import SUBGROUP
groupname, axes = get_subgroup(topgroup, axes)
if isinstance(subgroup, (str, unicode)):
subgroup = std_symb(subgroup)
if (groupname == 'D2' and re.search(r'D\d+d', topgroup)
and subgroup in ('C2v', 'Cs')):
# Special treatment for D2d, D4d, .... get_subgroup gives D2 by
# default while C2v is also D2d's subgroup.
groupname = 'C2v'
axes = numpy.einsum('ij,kj->ki',
rotation_mat(axes[2], numpy.pi / 4), axes)
if subgroup not in SUBGROUP[groupname]:
raise RuntimeError('%s not in Ablien subgroup of %s' %
(subgroup, topgroup))
if subgroup == 'Cs' and groupname == 'C2v':
axes = numpy.einsum('ij,kj->ki',
rotation_mat(axes[1], numpy.pi / 2), axes)
groupname = subgroup
return groupname, axes
def as_subgroup(topgroup, axes, subgroup=None):
from pyscf.symm import std_symb
from pyscf.symm.param import SUBGROUP
groupname, axes = get_subgroup(topgroup, axes)
if isinstance(subgroup, (str, unicode)):
subgroup = std_symb(subgroup)
if (groupname == 'D2' and re.search(r'D\d+d', topgroup) and
subgroup in ('C2v', 'Cs')):
# Special treatment for D2d, D4d, .... get_subgroup gives D2 by
# default while C2v is also D2d's subgroup.
groupname = 'C2v'
axes = numpy.einsum('ij,kj->ki', rotation_mat(axes[2], numpy.pi/4), axes)
if subgroup not in SUBGROUP[groupname]:
raise RuntimeError('%s not in Ablien subgroup of %s' %
(subgroup, topgroup))
if subgroup == 'Cs' and groupname == 'C2v':
axes = numpy.einsum('ij,kj->ki', rotation_mat(axes[1], numpy.pi/2), axes)
groupname = subgroup
return groupname, axes