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
ase
asr
asr
bader
bandstructure
berry
borncharges
bse
calculators
chc
convex_hull
core
database
defectformation
deformationpotentials
dimensionality
dos
emasses
exchange
fere
fermisurface
formalpolarization
gs
gw
hse
infraredpolarizability
magnetic_anisotropy
magstate
pdos
phonons
phonopy
piezoelectrictensor
plasmafrequency
polarizability
projected_bandstructure
push
raman
count_deg
raman
webpanel
Result
relax
setinfo
setup
stiffness
structureinfo
test
utils
workflow
bindings
common
configuration
examples
input_parameters
output_files
outputs
physics
potentials
sprkkr
tools
version
visualise
ASE2SPRKKR
ase2sprkkr
asr
raman
count_deg
View page source
count_deg
Full name:
ase2sprkkr.asr.raman.count_deg
ase2sprkkr.asr.raman.
count_deg
(
freqs_l
,
freq_err
=
2
)
[source]