asr

Full name: ase2sprkkr.asr

Description

This module just import ASR recipes. Thus, it allows to call them in the same way as the original ASR:

python3 -m ase2sprkkr.asr.relax --calculator "{'name':'sprkkr'}"

However, the SPRKKR calculator is available for them.

Modules

ase2sprkkr.asr.asr

Main module.

ase2sprkkr.asr.bader

Bader charges analysis.

ase2sprkkr.asr.bandstructure

Electronic band structures.

ase2sprkkr.asr.berry

Topological analysis of electronic structure.

ase2sprkkr.asr.borncharges

Effective Born charges.

ase2sprkkr.asr.bse

Bethe Salpeter absorption spectrum.

ase2sprkkr.asr.calculators

ase2sprkkr.asr.chc

ase2sprkkr.asr.convex_hull

Convex hull stability analysis.

ase2sprkkr.asr.core

ASR Core functionality.

ase2sprkkr.asr.database

ase2sprkkr.asr.defectformation

Defect formation energies.

ase2sprkkr.asr.deformationpotentials

Deformation potentials.

ase2sprkkr.asr.dimensionality

ase2sprkkr.asr.dos

Density of states.

ase2sprkkr.asr.emasses

Effective masses.

ase2sprkkr.asr.exchange

ase2sprkkr.asr.fere

Fitted elemental reference energies.

ase2sprkkr.asr.fermisurface

Fermi surfaces.

ase2sprkkr.asr.formalpolarization

Formal polarization phase.

ase2sprkkr.asr.gs

Electronic ground state properties.

ase2sprkkr.asr.gw

DFT GW.

ase2sprkkr.asr.hse

HSE band structure.

ase2sprkkr.asr.infraredpolarizability

Infrared polarizability.

ase2sprkkr.asr.magnetic_anisotropy

Magnetic anisotropy.

ase2sprkkr.asr.magstate

Module for determining magnetic state.

ase2sprkkr.asr.pdos

Projected density of states.

ase2sprkkr.asr.phonons

Phonon band structure and dynamical stability.

ase2sprkkr.asr.phonopy

Phonopy phonon band structure.

ase2sprkkr.asr.piezoelectrictensor

Piezoelectric tensor.

ase2sprkkr.asr.plasmafrequency

Plasma frequency.

ase2sprkkr.asr.polarizability

Optical polarizability.

ase2sprkkr.asr.projected_bandstructure

Orbital projected band structure.

ase2sprkkr.asr.push

Push along phonon modes.

ase2sprkkr.asr.raman

Raman spectrum.

ase2sprkkr.asr.relax

Relax atomic structures.

ase2sprkkr.asr.setinfo

Manually set key-value-pairs for material.

ase2sprkkr.asr.setup

ase2sprkkr.asr.stiffness

Stiffness tensor.

ase2sprkkr.asr.structureinfo

Structural information.

ase2sprkkr.asr.test

ASR test sub-package.

ase2sprkkr.asr.utils

ase2sprkkr.asr.workflow

Run workflow module..