Commit b42e3b44 authored by Lauri Himanen's avatar Lauri Himanen
Browse files

Updated the vibrational free energy metainfo so that it corresponds to the...

Updated the vibrational free energy metainfo so that it corresponds to the values given by the new Phonopy parser.
parent 22b7c5f3
Pipeline #96490 passed with stages
in 23 minutes and 12 seconds
......@@ -6320,19 +6320,31 @@ class ThermodynamicalProperties(MSection):
shape=['number_of_thermodynamical_property_values'],
unit='joule',
description='''
Holds the vibrational free energy per atom at constant volume.
Holds the vibrational free energy per cell unit at constant volume.
''',
a_legacy=LegacyDefinition(name='vibrational_free_energy_at_constant_volume'))
specific_vibrational_free_energy_at_constant_volume = Quantity(
@derived(
type=np.dtype(np.float64),
shape=['number_of_thermodynamical_property_values'],
unit='joule / kilogram',
description='''
Stores the specific vibrational free energy at constant volume.
''',
categories=[Unused],
a_legacy=LegacyDefinition(name='specific_vibrational_free_energy_at_constant_volume'))
a_legacy=LegacyDefinition(name='specific_vibrational_free_energy_at_constant_volume'),
cached=True
)
def specific_vibrational_free_energy_at_constant_volume(self) -> NDArray:
import nomad.atomutils
s_frame_sequence = self.m_parent
first_frame = s_frame_sequence.frame_sequence_local_frames_ref[0]
system = first_frame.single_configuration_calculation_to_system_ref
atomic_numbers = system.atom_species
mass_per_unit_cell = nomad.atomutils.get_summed_atomic_mass(atomic_numbers)
free_energy = self.vibrational_free_energy_at_constant_volume
specific_free_energy = free_energy / mass_per_unit_cell
return specific_free_energy
class VolumetricData(MSection):
......
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