formalpolarization

Full name: ase2sprkkr.asr.formalpolarization

Description

Formal polarization phase.

Module for calculating formal polarization phase as defined in the Modern Theory of Polarization. To learn more see more about this please see our explanation of the Modern theory of polarization, in particular to see the definition of the polarization phase.

The central recipe of this module is asr.formalpolarization.main().

Functions

distance_to_non_pbc_boundary(atoms[, eps])

get_atomic_polarization_phase(calc)

get_dipole_polarization_phase(dipole_v, cell_cv)

get_electronic_polarization_phase(calc)

get_wavefunctions(atoms, name, calculator)

Exceptions

AtomsTooCloseToBoundary