Available recipesΒΆ

Recipe

Description

asr.bader

Bader charge analysis.

asr.bandstructure

Electronic band structures.

asr.berry

Topological analysis of electronic structure.

asr.borncharges

Effective Born charges.

asr.bse

Bethe Salpeter absorption spectrum.

asr.chc

asr.convex_hull

Convex hull stability analysis.

asr.deformationpotentials

Deformation potentials.

asr.dimensionality

asr.dos

Density of states.

asr.emasses

Effective masses.

asr.exchange

asr.fere

Fitted elemental reference energies.

asr.fermisurface

Fermi surfaces.

asr.formalpolarization

Formal polarization phase.

asr.gs

Electronic ground state properties.

asr.gw

DFT GW.

asr.hse

HSE band structure.

asr.infraredpolarizability

Infrared polarizability.

asr.magnetic_anisotropy

Magnetic anisotropy.

asr.magstate

Module for determining magnetic state.

asr.pdos

Projected density of states.

asr.phonons

Phonon band structure and dynamical stability.

asr.phonopy

Phonopy phonon band structure.

asr.piezoelectrictensor

Piezoelectric tensor.

asr.plasmafrequency

Plasma frequency.

asr.polarizability

Optical polarizability.

asr.projected_bandstructure

Orbital projected band structure.

asr.push

Push along phonon modes.

asr.raman

Raman spectrum.

asr.relax

Relax atomic structures.

asr.setup.decorate

Generate chemically similar atomic structures.

asr.setup.defects

Generate defective atomic structures.

asr.setup.displacements

Module for generating atomic structures with displaced atoms.

asr.setup.magnetize

Generate magnetic atomic structures.

asr.setup.reduce

asr.setup.strains

Generate strained atomic structures.

asr.setup.symmetrize

Generate symmetrized atomic structure.

asr.shg

asr.shift

asr.stiffness

Stiffness tensor.

asr.structureinfo

Structural information.