aiida_vibroscopy

AiiDA plugin for vibrational spectoscopy using Quantum ESPRESSO.

Subpackages

• aiida_vibroscopy.calculations
  • aiida_vibroscopy.calculations.create_directional_kpoints
  • aiida_vibroscopy.calculations.numerical_derivatives_utils
  • aiida_vibroscopy.calculations.spectra_utils
  • aiida_vibroscopy.calculations.symmetry
• aiida_vibroscopy.common
  • aiida_vibroscopy.common.constants
  • aiida_vibroscopy.common.properties
• aiida_vibroscopy.data
  • aiida_vibroscopy.data.vibro_fp
  • aiida_vibroscopy.data.vibro_lr
  • aiida_vibroscopy.data.vibro_mixin
• aiida_vibroscopy.utils
  • aiida_vibroscopy.utils.integration
    • aiida_vibroscopy.utils.integration.schemas
    • aiida_vibroscopy.utils.integration.lebedev
  • aiida_vibroscopy.utils.broadenings
  • aiida_vibroscopy.utils.elfield_cards_functions
  • aiida_vibroscopy.utils.plotting
  • aiida_vibroscopy.utils.spectra
  • aiida_vibroscopy.utils.validation
• aiida_vibroscopy.workflows
  • aiida_vibroscopy.workflows.dielectric
    • aiida_vibroscopy.workflows.dielectric.base
    • aiida_vibroscopy.workflows.dielectric.numerical_derivatives
  • aiida_vibroscopy.workflows.phonons
    • aiida_vibroscopy.workflows.phonons.base
    • aiida_vibroscopy.workflows.phonons.harmonic
  • aiida_vibroscopy.workflows.spectra
    • aiida_vibroscopy.workflows.spectra.intensities_average
    • aiida_vibroscopy.workflows.spectra.iraman

Package Contents

aiida_vibroscopy.__version__ = '1.1.0'