aiida_vibroscopy.data.vibro_mixin

Mixin for aiida-vibroscopy DataTypes.

Module Contents

Classes

VibrationalMixin

Mixin class for vibrational DataTypes.

class aiida_vibroscopy.data.vibro_mixin.VibrationalMixin

Mixin class for vibrational DataTypes.

This is meant to be used to extend aiida-phonopy DataTypes to include tensors and information for vibrational spectra.

property raman_tensors

Get the Raman tensors in Cartesian coordinates.

Important

with Raman tensors we mean \(\frac{1}{\Omega}\frac{\partial \chi}{\partial u}\)

Note

• Units in 1/Angstrom, normalized using the UNIT cell volume.

• The shape should match the primitive cell.

• Indices are as follows:

  1. Atomic index.

  2. Atomic displacement index.

  3. Polarization index (i.e. referring to electric field derivative).

  4. Same as 3.

Returns:

(number of atoms in the primitive cell, 3, 3, 3) shape array

property nlo_susceptibility: numpy.ndarray

Get the non linear optical susceptibility tensor in Cartesian coordinates.

Note

the static \(\chi^{(2)}\)

Returns:

(3,3,3) shape array

set_raman_tensors(raman_tensors: list | numpy.ndarray)

Set the Raman tensors in Cartesian coordinates.

Important

with Raman tensors we mean \(\frac{1}{\Omega}\frac{\partial \chi}{\partial u}\)

Note

• Units in 1/Angstrom, normalized using the UNIT cell volume.

• The shape should match the primitive cell.

• Indices are as follows:

  1. Atomic index.

  2. Atomic displacement index.

  3. Polarization index (i.e. referring to electric field derivative).

  4. Same as 3.

Parameters:

raman_tensors – (number of atoms in the primitive cell, 3, 3, 3) shape array

Raises:

• TypeError: if the format is not compatible or of the correct type

• ValueError: if the format is not compatible or of the correct type

set_nlo_susceptibility(nlo_susceptibility: list | numpy.ndarray)

Set the non linear optical susceptibility tensor in Cartesian coordinates.

Parameters:

dielectric – (3, 3, 3) array like

Raises:

• TypeError: if the format is not compatible or of the correct type

• ValueError: if the format is not compatible or of the correct type

has_raman_parameters() → bool

Return wheter or not the Data has derivatives of susceptibility for Raman spectra.

has_nlo() → bool

Return wheter or not the Data has non linear optical susceptibility tensor.

run_active_modes(degeneracy_tolerance: float = 1e-05, nac_direction: None | list[float, float, float] = None, selection_rule: str[raman] | str[ir] | None = None, sr_thr: float = 0.0001, **kwargs) → tuple

Get active modes frequencies, eigenvectors and irreducible representation labels.

Inputs as in compute_active_modes()

Parameters:

• nac_direction – (3,) shape list, indicating non analytical direction in Cartesian coordinates

• selection_rule – str, can be raman or ir; it uses symmetry in the selection of the modes for a specific type of process.

• sr_thr – float, threshold for selection rule (the analytical value is 0).

• kwargs –

  see also the get_phonopy_instance() method

  • subtract_residual_forces:

    whether or not subract residual forces (if set); bool, defaults to False

  • symmetrize_nac:

    whether or not to symmetrize the nac parameters using point group symmetry; bool, defaults to self.is_symmetry

Returns:

tuple of numpy.ndarray (frequencies in cm-1, normalized eigenvectors, labels); normalized eigenvectors is an array of shape (num modes, num atoms, 3).

run_raman_susceptibility_tensors(nac_direction: tuple[float, float, float] | None = None, with_nlo: bool = True, use_irreps: bool = True, degeneracy_tolerance: float = 1e-05, asr_sum_rules: bool = False, symmetrize_fc: bool = False, sum_rules: bool = False, **kwargs) → tuple

Return the Raman susceptibility tensors, frequencies and representation labels.

Note

Units are:

• Raman susceptibility tensors: Anstrom/AMU

• Frequencies: cm-1

Parameters:

• nac_direction – non-analytical direction in Cartesian coordinates; (3,) shape list or numpy.ndarray

• with_nlo – whether to use or not non-linear optical susceptibility correction (Froehlich term), defaults to True

• use_irreps – whether to use irreducible representations in the selection of modes, defaults to True

• asr_sum_rules – whether to apply acoustic sum rules to the force constants

• symmetrize_fc – whether to symmetrize the force constants using space group

• sum_rules – whether to apply sum rules to Raman tensors

• kwargs –

  see also the get_phonopy_instance() method

  • subtract_residual_forces:

    whether or not subract residual forces (if set); bool, defaults to False

  • symmetrize_nac:

    whether or not to symmetrize the nac parameters using point group symmetry; bool, defaults to self.is_symmetry

Returns:

tuple of numpy.ndarray (Raman susc. tensors, frequencies, irreps labels)

run_polarization_vectors(nac_direction: tuple[float, float, float] | None = None, use_irreps: bool = True, degeneracy_tolerance: float = 1e-05, asr_sum_rules: bool = False, symmetrize_fc: bool = False, sum_rules: bool = False, **kwargs) → tuple

Return the polarization vectors, frequencies and representation labels.

Note

Units are:

• Intensities:

  (Debey/Angstrom)^2/AMU

• Frequencies:

  cm-1

Parameters:

• nac_direction – non-analytical direction in Cartesian coordinates; (3,) shape list or numpy.ndarray

• use_irreps – whether to use irreducible representations in the selection of modes, defaults to True

• asr_sum_rules – whether to apply acoustic sum rules to the force constants

• symmetrize_fc – whether to symmetrize the force constants using space group

• sum_rules – whether to charge neutrality to effective charge tensors

• kwargs –

  keys of get_phonopy_instance() method

  • subtract_residual_forces:

    whether or not subract residual forces (if set); bool, defaults to False

  • symmetrize_nac:

    whether or not to symmetrize the nac parameters using point group symmetry; bool, defaults to self.is_symmetry

Returns:

tuple of numpy.ndarray (polarization vectors, frequencies, irreps labels)

run_single_crystal_raman_intensities(pol_incoming: tuple[float, float, float], pol_outgoing: tuple[float, float, float], frequency_laser: float = 532, temperature: float = 300, absolute: bool = True, **kwargs) → tuple

Return polarized single crystal Raman intensities.

Note

Units are:

• Intensities: sterad^-1 cm^-2 (if absolute==True)

• Frequencies: cm-1

Parameters:

• pol_incoming – light polarization vector of the incoming light (laser) in Cartesian coordinates; list or numpy.ndarray of shape (3,)

• pol_outgoing – light polarization vector of the outgoing light (scattered) in Cartesian coordinates; list or numpy.ndarray of shape (3,)

• frequency_laser – laser frequency in nanometers

• temperature – temperature in Kelvin

• absolute – whether to use the prefactor for absolute theoretical cross-section units

• kwargs –

  keys of run_raman_susceptibility_tensors() method

  • with_nlo: whether to use or not non-linear optical susceptibility

    correction (Froehlich term), defaults to True

  • nac_direction:

    non-analytical direction in Cartesian coordinates

  • use_irreps:

    whether to use irreducible representations in the selection of modes, defaults to True; bool, optional

  • degeneracy_tolerance:

    degeneracy tolerance for irreducible representation

  • asr_sum_rules:

    whether to apply acoustic sum rules to the force constants

  • symmetrize_fc:

    whether to symmetrize the force constants using space group

  • sum_rules:

    whether to apply sum rules to Raman tensors

  • subtract_residual_forces:

    whether or not subract residual forces (if set); bool, defaults to False

  • symmetrize_nac:

    whether or not to symmetrize the nac parameters using point group symmetry; bool, defaults to self.is_symmetry

Returns:

tuple of numpy.ndarray (Raman intensities, frequencies, labels)

run_powder_raman_intensities(quadrature_order: int | None = None, frequency_laser: float = 532, temperature: float = 300, absolute: bool = True, **kwargs) → tuple

Return powder Raman intensities.

..important: it computes the common setups of polarized (HH) and depolarized (HV)

scattering. To obtain the total powder intensities, sum the two returned arrays of the intensities.

Note

Units are:

• Intensities: sterad^-1 cm^-2 (if absolute==True)

• Frequencies: cm-1

Parameters:

• quadrature_order – algebraic order to perform the integration on the sphere of nac directions

• frequency_laser – laser frequency in nanometers

• temperature – temperature in Kelvin

• absolute – whether to use the prefactor for absolute theoretical cross-section units

• kwargs –

  keys of run_raman_susceptibility_tensors() method

  • with_nlo: whether to use or not non-linear optical susceptibility

    correction (Froehlich term), defaults to True

  • nac_direction:

    non-analytical direction in Cartesian coordinates

  • use_irreps:

    whether to use irreducible representations in the selection of modes, defaults to True; bool, optional

  • degeneracy_tolerance:

    degeneracy tolerance for irreducible representation

  • asr_sum_rules:

    whether to apply acoustic sum rules to the force constants

  • symmetrize_fc:

    whether to symmetrize the force constants using space group

  • sum_rules:

    whether to apply sum rules to Raman tensors

  • subtract_residual_forces:

    whether or not subract residual forces (if set); bool, defaults to False

  • symmetrize_nac:

    whether or not to symmetrize the nac parameters using point group symmetry; bool, defaults to self.is_symmetry

Returns:

tuple of numpy.ndarray (Raman intensities HH, Raman intensities HV, frequencies, labels)

run_single_crystal_ir_intensities(pol_incoming: tuple[float, float, float], **kwargs) → tuple

Return polarized single crystal IR intensities.

Note

Units are:

• Intensities: (Debey/Angstrom)^2/AMU

• Frequencies: cm^-1

Parameters:

• pol_incoming – light polarization vector of the incident beam light in Cartesian coordinates; list or numpy.ndarray of shape (3,)

• kwargs –

  keys of compute_polarization_vectors() method

  • nac_direction:

    non-analytical direction in Cartesian coordinates

  • use_irreps:

    whether to use irreducible representations in the selection of modes, defaults to True

  • degeneracy_tolerance:

    degeneracy tolerance for irreducible representation

  • asr_sum_rules:

    whether to apply acoustic sum rules to the force constants

  • symmetrize_fc:

    whether to symmetrize the force constants using space group

  • sum_rules:

    whether to apply charge neutrality to effective charge tensors

  • subtract_residual_forces:

    whether or not subract residual forces (if set); bool, defaults to False

  • symmetrize_nac:

    whether or not to symmetrize the nac parameters using point group symmetry; bool, defaults to self.is_symmetry

Returns:

tuple of numpy.ndarray (intensities, frequencies, labels). Units are:

• Intensities:

  (Debey/Angstrom)^2/AMU

• Frequencies:

  cm^-1

run_powder_ir_intensities(quadrature_order: int | None = None, **kwargs) → tuple

Return powder IR intensities, frequencies, and labels.

Note

Units are:

• Intensities: (Debey/Angstrom)^2/AMU

• Frequencies: cm^-1

Parameters:

• quadrature_order – algebraic order to perform the integration on the sphere of nac directions

• kwargs –

  keys of compute_polarization_vectors() method

  • nac_direction:

    non-analytical direction in Cartesian coordinates

  • use_irreps:

    whether to use irreducible representations in the selection of modes, defaults to True; bool, optional

  • degeneracy_tolerance:

    degeneracy tolerance for irreducible representation

  • asr_sum_rules:

    whether to apply acoustic sum rules to the force constants

  • symmetrize_fc:

    whether to symmetrize the force constants using space group

  • sum_rules:

    whether to apply charge neutrality to effective charge tensors

  • subtract_residual_forces:

    whether or not subract residual forces (if set); bool, defaults to False

  • symmetrize_nac:

    whether or not to symmetrize the nac parameters using point group symmetry; bool, defaults to self.is_symmetry

Returns:

tuple of numpy.ndarray (intensities, frequencies, labels). Units are: * Intensities: (Debey/Angstrom)^2/AMU * Frequencies: cm^-1

run_complex_dielectric_function(freq_range: str | numpy.ndarray = 'auto', gammas: float | list[float] = 12.0, nac_direction: None | list[float, float, float] = None, use_irreps: bool = True, degeneracy_tolerance: float = 1e-05, sum_rules: bool = False, **kwargs) → numpy.ndarray

Return the frequency dependent complex dielectric function (tensor).

Parameters:

• freq_range – frequency range in cm^-1; set to auto for automatic choice

• gammas – list or single value of broadenings, i.e. full width at half maximum (FWHM)

• nac_direction – (3,) shape list, indicating non analytical direction in Cartesian coordinates

• use_irreps – whether to use irreducible representations in the selection of modes, defaults to True

• degeneracy_tolerance – degeneracy tolerance for irreducible representation

• sum_rules – whether to apply charge neutrality to effective charges

• kwargs –

  see also the get_phonopy_instance() method

  • subtract_residual_forces:

    whether or not subract residual forces (if set); bool, defaults to False

  • symmetrize_nac:

    whether or not to symmetrize the nac parameters using point group symmetry; bool, defaults to self.is_symmetry

Returns:

(3, 3, num steps) shape numpy.ndarray, num steps refers to the number of frequency steps where the complex dielectric function is evaluated

run_normal_reflectivity_spectrum(q_direction: int, **kwargs) → numpy.ndarray

Return the normal reflectivity spectrum in the infrared regime.

Parameters:

• q_direction – orthogonal direction index of the complex dielectric function tensor probed

• kwargs – see the arguments of run_complex_dielectric_function()

Returns:

(frequency points, reflectance value) shape numpy.ndarray

static get_available_quadrature_order_schemes()

Return the available orders for quadrature integration on the nac direction unitary sphere.