Skip to main content
Ctrl+K
pengWann 0.5.2 documentation - Home pengWann 0.5.2 documentation - Home
  • Installation
  • Methodology
  • Examples
  • API reference
  • Contributing
  • Installation
  • Methodology
  • Examples
  • API reference
  • Contributing

Section Navigation

  • Bonding descriptors (pengwann.descriptors)
    • pengwann.descriptors.DescriptorCalculator
      • pengwann.descriptors.DescriptorCalculator.assign_descriptors
      • pengwann.descriptors.DescriptorCalculator.from_eigenvalues
      • pengwann.descriptors.DescriptorCalculator.get_coefficient_matrix
      • pengwann.descriptors.DescriptorCalculator.get_density_matrix_element
      • pengwann.descriptors.DescriptorCalculator.get_dos_matrix
      • pengwann.descriptors.DescriptorCalculator.parallelise
  • Geometry (pengwann.geometry)
    • pengwann.geometry.Geometry
      • pengwann.geometry.Geometry.as_structure
      • pengwann.geometry.Geometry.from_xyz
    • pengwann.geometry.Site
    • pengwann.geometry.identify_interatomic_interactions
    • pengwann.geometry.identify_onsite_interactions
  • Interactions (pengwann.interactions)
    • pengwann.interactions.AtomicInteractionContainer
      • pengwann.interactions.AtomicInteractionContainer.filter_by_species
      • pengwann.interactions.AtomicInteractionContainer.with_integrals
    • pengwann.interactions.AtomicInteraction
      • pengwann.interactions.AtomicInteraction.with_integrals
      • pengwann.interactions.AtomicInteraction.with_summed_descriptors
    • pengwann.interactions.WannierInteraction
      • pengwann.interactions.WannierInteraction.with_integrals
  • Input/output (pengwann.io)
    • pengwann.io.read
    • pengwann.io.read_cell
    • pengwann.io.read_eigenvalues
    • pengwann.io.read_hamiltonian
    • pengwann.io.read_u
    • pengwann.io.read_xyz
  • Occupation functions (pengwann.occupations)
    • pengwann.occupations.get_occupation_matrix
    • pengwann.occupations.fixed
    • pengwann.occupations.fermi_dirac
    • pengwann.occupations.gaussian
    • pengwann.occupations.cold
  • Utilities (pengwann.utils)
    • pengwann.utils.allocate_shared_memory
    • pengwann.utils.get_spilling_factor
    • pengwann.utils.integrate_descriptor
  • API reference

API reference#

  • Bonding descriptors (pengwann.descriptors)
  • Geometry (pengwann.geometry)
  • Interactions (pengwann.interactions)
  • Input/output (pengwann.io)
  • Occupation functions (pengwann.occupations)
  • Utilities (pengwann.utils)

previous

The Wannier-projected density of states, populations and charges

next

Bonding descriptors (pengwann.descriptors)

This Page

  • Show Source

© Copyright 2024-2025, Patrick J. Taylor.

Created using Sphinx 8.2.3.

Built with the PyData Sphinx Theme 0.16.1.