def get_renormalized_force_constants(renormalized_frequencies, eigenvectors, structure, fc_supercell, symmetrize=False):
phonon = get_phonon(structure, setup_forces=False, custom_supercell=fc_supercell)
primitive = phonon.get_primitive()
supercell = phonon.get_supercell()
dynmat2fc = DynmatToForceConstants(primitive, supercell)
size = structure.get_number_of_dimensions() * structure.get_number_of_primitive_atoms()
eigenvectors = np.array([eigenvector.reshape(size, size, order='C').T for eigenvector in eigenvectors ])
renormalized_frequencies = np.array(renormalized_frequencies)
try:
dynmat2fc.set_dynamical_matrices(renormalized_frequencies / VaspToTHz, eigenvectors)
except TypeError:
dynmat2fc.create_dynamical_matrices(frequencies=renormalized_frequencies / VaspToTHz,
eigenvalues=None,
eigenvectors=eigenvectors)
dynmat2fc.run()
force_constants = ForceConstants(dynmat2fc.get_force_constants(), supercell=fc_supercell)
# Symmetrize force constants using crystal symmetry
if symmetrize:
print('Symmetrizing force constants')
set_tensor_symmetry_PJ(force_constants.get_array(),
phonon.supercell.get_cell(),
phonon.supercell.get_scaled_positions(),
phonon.symmetry)
return force_constants
def get_renormalized_force_constants(renormalized_frequencies, eigenvectors, structure, fc_supercell, symmetrize=False):
phonon = get_phonon(structure, setup_forces=False, custom_supercell=fc_supercell)
primitive = phonon.get_primitive()
supercell = phonon.get_supercell()
dynmat2fc = DynmatToForceConstants(primitive, supercell)
size = structure.get_number_of_dimensions() * structure.get_number_of_primitive_atoms()
eigenvectors = np.array([eigenvector.reshape(size, size, order='C').T for eigenvector in eigenvectors ])
renormalized_frequencies = np.array(renormalized_frequencies)
dynmat2fc.set_dynamical_matrices(renormalized_frequencies / VaspToTHz, eigenvectors)
dynmat2fc.run()
force_constants = ForceConstants(dynmat2fc.get_force_constants(), supercell=fc_supercell)
# Symmetrize force constants using crystal symmetry
if symmetrize:
print('Symmetrizing force constants')
set_tensor_symmetry_PJ(force_constants.get_array(),
phonon.supercell.get_cell(),
phonon.supercell.get_scaled_positions(),
phonon.symmetry)
return force_constants
def symmetrize_force_constants_by_space_group(self):
from phonopy.harmonic.force_constants import (set_tensor_symmetry,
set_tensor_symmetry_PJ)
set_tensor_symmetry_PJ(self._force_constants,
self._supercell.get_cell().T,
self._supercell.get_scaled_positions(),
self._symmetry)
self._set_dynamical_matrix()
def symmetrize_force_constants_by_space_group(self):
from phonopy.harmonic.force_constants import (set_tensor_symmetry,
set_tensor_symmetry_PJ)
set_tensor_symmetry_PJ(self._force_constants,
self._supercell.get_cell().T,
self._supercell.get_scaled_positions(),
self._symmetry)
self._set_dynamical_matrix()
