aiida_vibroscopy.data

AiiDA data type for vibrational properties.

Submodules

• aiida_vibroscopy.data.vibro_fp
• aiida_vibroscopy.data.vibro_lr
• aiida_vibroscopy.data.vibro_mixin

Package Contents

Classes

VibrationalFrozenPhononData	Vibrational data for IR and Raman spectra from frozen phonons.
VibrationalData	Vibrational data for IR and Raman spectra.

class aiida_vibroscopy.data.VibrationalFrozenPhononData(preprocess_data: aiida_phonopy.data.preprocess.PreProcessData, **kwargs)

Bases: aiida_phonopy.data.phonopy.PhonopyData, aiida_vibroscopy.data.vibro_mixin.VibrationalMixin

Vibrational data for IR and Raman spectra from frozen phonons.

class aiida_vibroscopy.data.VibrationalData(structure: aiida.orm.StructureData | None = None, phonopy_atoms: phonopy.structure.cells.PhonopyAtoms | None = None, supercell_matrix: list | None = None, primitive_matrix: list | None = None, symprec: float = 1e-05, is_symmetry: bool = True, distinguish_kinds: bool = True, **kwargs)

Bases: aiida_phonopy.data.force_constants.ForceConstantsData, aiida_vibroscopy.data.vibro_mixin.VibrationalMixin

Vibrational data for IR and Raman spectra.