def __init__(self, data):
self.data = data
rank, radius = data['sphere params']
self.rank = rank
representation = ('spherical', rank)
atoms = data['atoms']
name = data['name']
try:
sym = data['symmetry']
except KeyError:
sym = False
try:
frame = data['frame']
except KeyError:
frame = None
try:
origin = np.array(data['origin'])
except KeyError:
origin = np.zeros(3)
AtomsInMolecule.__init__(self, name=name, atoms=atoms, sym=sym)
#origin = self.center_of_mass()
Multipole.__init__(self, name=name, origin=origin, representation=representation)
LebedevSphere.__init__(self, name=name, rank=rank, radius=radius, \
origin=origin, ref_multipoles=data['multipoles'], frame=frame)
if not self.frame is None:
self.align_with_frame()
self.set_sym_sites()
self.set_multipole_matrix()
def __init__(self, data):
self.sphere_params = data['sphere params']
atoms = data['atoms']
name = data['name']
try:
self.theory = data['theory']
except KeyError:
self.theory = None
try:
sym = data['symmetry']
except KeyError:
sym = False
try:
representation = data['representation']
except KeyError:
representation = None
Multipole.__init__(self, name=name, representation=representation)
MoleculeWithFrames.__init__(self, name, atoms, sym)
self.set_frames(self.framed_atoms)
for frame in self.frames:
frame.center.align_with_frame_and_recompute()
self.set_sym_sites()
if representation is not None:
self.set_multipole_matrix()