ASE2SPRKKR
Contents
How to use the package
More about the package installation
Philosophy of the package (for developers)
Changelog
Hastily written ASE2SPRKKR slides
Examples
Links
ASE2SPRKKR homepage
ASE - atomic simulation environment
SPR-KKR
GitHub repository
PyPI package
SPR-KKR manual
Class documentation
ase2sprkkr
bindings
version
config
sprkkr
tools
input_parameters
outputs
potentials
physics
ase
asr
asr
bader
bandstructure
berry
borncharges
bse
calculators
chc
convex_hull
core
database
defectformation
deformationpotentials
dimensionality
dos
emasses
exchange
fere
fermisurface
formalpolarization
distance_to_non_pbc_boundary
get_atomic_polarization_phase
get_dipole_polarization_phase
get_electronic_polarization_phase
get_wavefunctions
ase2sprkkr.asr.formalpolarization.AtomsTooCloseToBoundary
gs
gw
hse
infraredpolarizability
magnetic_anisotropy
magstate
pdos
phonons
phonopy
piezoelectrictensor
plasmafrequency
polarizability
projected_bandstructure
push
raman
relax
setinfo
setup
stiffness
structureinfo
test
utils
workflow
visualise
output_files
common
examples
ASE2SPRKKR
ase2sprkkr
asr
formalpolarization
ase2sprkkr.asr.formalpolarization.AtomsTooCloseToBoundary
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ase2sprkkr.asr.formalpolarization.AtomsTooCloseToBoundary
exception
ase2sprkkr.asr.formalpolarization.
AtomsTooCloseToBoundary
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