def distribute_fc4(fc4_least_atoms,
first_disp_atoms,
lattice,
positions,
rotations,
translations,
symprec,
overwrite=True,
verbose=False):
num_atom = len(positions)
if overwrite:
fc4 = fc4_least_atoms
else:
fc4 = np.zeros((num_atom, num_atom, num_atom, num_atom, 3, 3, 3, 3),
dtype='double')
for i in range(num_atom):
if i in first_disp_atoms:
continue
for atom_index_done in first_disp_atoms:
rot_num = get_atom_mapping_by_symmetry(positions, i,
atom_index_done, rotations,
translations, symprec)
if rot_num > -1:
i_rot = atom_index_done
rot = rotations[rot_num]
trans = translations[rot_num]
break
if rot_num < 0:
print "Position or symmetry may be wrong."
raise ValueError
atom_mapping = np.zeros(num_atom, dtype='intc')
for j in range(num_atom):
atom_mapping[j] = get_atom_by_symmetry(positions, rot, trans, j,
symprec)
rot_cart_inv = np.array(similarity_transformation(lattice, rot).T,
order='C',
dtype='double')
if not (overwrite and i == i_rot):
if verbose > 1:
print " [ %d, x, x, x ] to [ %d, x, x, x ]" % (i_rot + 1,
i + 1)
sys.stdout.flush()
try:
import anharmonic._phono4py as phono4c
phono4c.distribute_fc4(fc4, fc4_least_atoms, i, atom_mapping,
rot_cart_inv)
except ImportError:
for j in range(num_atom):
j_rot = atom_mapping[j]
for k in range(num_atom):
k_rot = atom_mapping[k]
for l in range(num_atom):
l_rot = atom_mapping[l]
fc4[i, j, k, l] = _fourth_rank_tensor_rotation(
rot_cart_inv, fc4[i_rot, j_rot, k_rot, l_rot])
if not overwrite:
return fc4
def distribute_fc4(fc4,
first_disp_atoms,
lattice,
positions,
rotations,
translations,
symprec,
verbose):
num_atom = len(positions)
for i in range(num_atom):
if i in first_disp_atoms:
continue
for atom_index_done in first_disp_atoms:
rot_num = get_atom_mapping_by_symmetry(positions,
i,
atom_index_done,
rotations,
translations,
symprec)
if rot_num > -1:
i_rot = atom_index_done
rot = rotations[rot_num]
trans = translations[rot_num]
break
if rot_num < 0:
print "Position or symmetry may be wrong."
raise ValueError
if verbose > 1:
print " [ %d, x, x, x ] to [ %d, x, x, x ]" % (i_rot + 1, i + 1)
sys.stdout.flush()
atom_mapping = np.zeros(num_atom, dtype='intc')
for j in range(num_atom):
atom_mapping[j] = get_atom_by_symmetry(positions,
rot,
trans,
j,
symprec)
rot_cart_inv = np.double(
similarity_transformation(lattice, rot).T.copy())
try:
import anharmonic._phono4py as phono4c
phono4c.distribute_fc4(fc4,
i,
atom_mapping,
rot_cart_inv)
except ImportError:
for j in range(num_atom):
j_rot = atom_mapping[j]
for k in range(num_atom):
k_rot = atom_mapping[k]
for l in range(num_atom):
l_rot = atom_mapping[l]
fc4[i, j, k, l] = _fourth_rank_tensor_rotation(
rot_cart_inv, fc4[i_rot, j_rot, k_rot, l_rot])