def make_Gonze_nac_dataset(self):
"""Prepare Gonze-Lee force constants.
Dipole-dipole interaction contribution is subtracted from
supercell force constants.
"""
try:
import phonopy._phonopy as phonoc # noqa F401
self._run_c_recip_dipole_dipole_q0()
except ImportError:
print("Python version of dipole-dipole calculation is not well "
"implemented.")
sys.exit(1)
fc_shape = self._force_constants.shape
d2f = DynmatToForceConstants(self._pcell,
self._scell,
is_full_fc=(fc_shape[0] == fc_shape[1]))
dynmat = []
num_q = len(d2f.commensurate_points)
for i, q_red in enumerate(d2f.commensurate_points):
if self._log_level > 2:
print("%d/%d %s" % (i + 1, num_q, q_red))
self._run(q_red)
dm_dd = self._get_Gonze_dipole_dipole(q_red, None)
self._dynamical_matrix -= dm_dd
dynmat.append(self._dynamical_matrix)
d2f.dynamical_matrices = dynmat
d2f.run()
self._Gonze_force_constants = d2f.force_constants
self._Gonze_count = 0
def test_with_dynamical_matrices(ph_nacl, ph_nacl_nonac):
for ph in (ph_nacl, ph_nacl_nonac):
d2f = DynmatToForceConstants(ph.primitive, ph.supercell)
ph.run_qpoints(d2f.commensurate_points,
with_dynamical_matrices=True)
ph_dict = ph.get_qpoints_dict()
d2f.dynamical_matrices = ph_dict['dynamical_matrices']
d2f.run()
np.testing.assert_allclose(ph.force_constants, d2f.force_constants,
atol=1e-5)
def test_with_dynamical_matrices(ph_nacl, ph_nacl_nonac, is_nac, lang):
"""Test transformation from dynamical matrix to force constants."""
if is_nac:
ph = ph_nacl
else:
ph = ph_nacl_nonac
d2f = DynmatToForceConstants(ph.primitive, ph.supercell)
ph.run_qpoints(d2f.commensurate_points, with_dynamical_matrices=True)
ph_dict = ph.get_qpoints_dict()
d2f.dynamical_matrices = ph_dict["dynamical_matrices"]
d2f.run(lang=lang)
np.testing.assert_allclose(ph.force_constants,
d2f.force_constants,
atol=1e-5)
def _run_Gonze_force_constants(self):
fc_shape = self._force_constants.shape
d2f = DynmatToForceConstants(self._pcell,
self._scell,
is_full_fc=(fc_shape[0] == fc_shape[1]))
dynmat = []
num_q = len(d2f.commensurate_points)
for i, q_red in enumerate(d2f.commensurate_points):
if self._log_level > 2:
print("%d/%d %s" % (i + 1, num_q, q_red))
self._run(q_red)
dm_dd = self._get_Gonze_dipole_dipole(q_red, None)
self._dynamical_matrix -= dm_dd
dynmat.append(self._dynamical_matrix)
d2f.dynamical_matrices = dynmat
d2f.run()
self._Gonze_force_constants = d2f.force_constants
