matador.orm package¶
- class matador.orm.DataContainer(data=None, mutable=False, **kwargs)[source]¶
Bases:
ABC
Base class for matador data classes. This class is a read-only store of the underlying dictionary of raw data; its children can implement useful methods to inspect and analyse the underlying data.
Initalise copy of raw data.
- required_keys = []¶
- property root_source¶
- property provenance: str¶
Returns a string containing a guess of the provenance (i.e., CSP method or structure source) for this object.
- property source¶
Return the source of the data.
Subpackages¶
- matador.orm.spectral package
VibrationalDOS
ElectronicDOS
DensityOfStates
VibrationalDispersion
VibrationalDispersion.source
VibrationalDispersion.num_kpoints
VibrationalDispersion.num_atoms
VibrationalDispersion.num_modes
VibrationalDispersion.eigs
VibrationalDispersion.freq_unit
VibrationalDispersion.kpoint_path
VibrationalDispersion.kpoint_path_cartesian
VibrationalDispersion.required_keys
VibrationalDispersion.num_atoms
VibrationalDispersion.num_modes
VibrationalDispersion.num_bands
VibrationalDispersion.eigs_q
VibrationalDispersion.softest_mode_freq
VibrationalDispersion.debye_temperature
VibrationalDispersion.debye_freq
ElectronicDispersion
ElectronicDispersion.source
ElectronicDispersion.num_kpoints
ElectronicDispersion.num_spins
ElectronicDispersion.num_bands
ElectronicDispersion.num_electrons
ElectronicDispersion.eigs_s_k
ElectronicDispersion.kpoint_path
ElectronicDispersion.kpoint_path_cartesian
ElectronicDispersion.fermi_energy
ElectronicDispersion.spin_fermi_energy
ElectronicDispersion.band_gap
ElectronicDispersion.spin_band_gap
ElectronicDispersion.projectors
ElectronicDispersion.projector_weights
ElectronicDispersion.required_keys
ElectronicDispersion.num_spins
ElectronicDispersion.num_electrons
ElectronicDispersion.eigs_s_k
ElectronicDispersion.eigs
ElectronicDispersion.fermi_energy
ElectronicDispersion.spin_fermi_energy
ElectronicDispersion.band_gap
ElectronicDispersion.band_gap_path_inds
ElectronicDispersion.spin_band_gap
ElectronicDispersion.spin_band_gap_path_inds
ElectronicDispersion.set_gap_data()
ElectronicDispersion.new_from_trimmed_path()
Dispersion
Spectral
Spectral.eigs
Spectral.lattice_cart
Spectral.num_kpoints
Spectral.num_qpoints
Spectral.projectors
Spectral.num_modes
Spectral.num_bands
Spectral.projector_weights
Spectral.num_projectors
Spectral.kpoint_branches
Spectral.kpoint_branch_start
Spectral.kpoint_path_spacing
Spectral.kpoint_path
Spectral.kpoint_weights
Spectral.kpoint_path_cartesian
Spectral.num_spins
Spectral.spin_fermi_energy
- Submodules
- matador.orm.spectral.dispersion module
Dispersion
ElectronicDispersion
ElectronicDispersion.source
ElectronicDispersion.num_kpoints
ElectronicDispersion.num_spins
ElectronicDispersion.num_bands
ElectronicDispersion.num_electrons
ElectronicDispersion.eigs_s_k
ElectronicDispersion.kpoint_path
ElectronicDispersion.kpoint_path_cartesian
ElectronicDispersion.fermi_energy
ElectronicDispersion.spin_fermi_energy
ElectronicDispersion.band_gap
ElectronicDispersion.spin_band_gap
ElectronicDispersion.projectors
ElectronicDispersion.projector_weights
ElectronicDispersion.required_keys
ElectronicDispersion.num_spins
ElectronicDispersion.num_electrons
ElectronicDispersion.eigs_s_k
ElectronicDispersion.eigs
ElectronicDispersion.fermi_energy
ElectronicDispersion.spin_fermi_energy
ElectronicDispersion.band_gap
ElectronicDispersion.band_gap_path_inds
ElectronicDispersion.spin_band_gap
ElectronicDispersion.spin_band_gap_path_inds
ElectronicDispersion.set_gap_data()
ElectronicDispersion.new_from_trimmed_path()
VibrationalDispersion
VibrationalDispersion.source
VibrationalDispersion.num_kpoints
VibrationalDispersion.num_atoms
VibrationalDispersion.num_modes
VibrationalDispersion.eigs
VibrationalDispersion.freq_unit
VibrationalDispersion.kpoint_path
VibrationalDispersion.kpoint_path_cartesian
VibrationalDispersion.required_keys
VibrationalDispersion.num_atoms
VibrationalDispersion.num_modes
VibrationalDispersion.num_bands
VibrationalDispersion.eigs_q
VibrationalDispersion.softest_mode_freq
VibrationalDispersion.debye_temperature
VibrationalDispersion.debye_freq
- matador.orm.spectral.dos module
- matador.orm.spectral.spectral module
Spectral
Spectral.eigs
Spectral.lattice_cart
Spectral.num_kpoints
Spectral.num_qpoints
Spectral.projectors
Spectral.num_modes
Spectral.num_bands
Spectral.projector_weights
Spectral.num_projectors
Spectral.kpoint_branches
Spectral.kpoint_branch_start
Spectral.kpoint_path_spacing
Spectral.kpoint_path
Spectral.kpoint_weights
Spectral.kpoint_path_cartesian
Spectral.num_spins
Spectral.spin_fermi_energy
Submodules¶
matador.orm.magres module¶
This file implements classes to store and manipulate magnetic resonance data.
- class matador.orm.magres.MagneticResonance(data=None, mutable=False, **kwargs)[source]¶
Bases:
DataContainer
Initalise copy of raw data.
matador.orm.orm module¶
This file implements the base DataContainer class which wraps raw matador dictionaries and adds useful methods to be inherited by its children.
- class matador.orm.orm.DataContainer(data=None, mutable=False, **kwargs)[source]¶
Bases:
ABC
Base class for matador data classes. This class is a read-only store of the underlying dictionary of raw data; its children can implement useful methods to inspect and analyse the underlying data.
Initalise copy of raw data.
- required_keys = []¶
- property root_source¶
- property provenance: str¶
Returns a string containing a guess of the provenance (i.e., CSP method or structure source) for this object.
- property source¶
Return the source of the data.