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
_permutecontain
append_references
calculate_intermediates
chcut_plot
convex_hull
convex_hull_planes
filrefs
get_coords
get_hof
gscheck
is_collinear
is_independent
mgs
mgsls
mu_adjustment
orthogonalize
projuv
read_structure
refs2ims
results2ref
row2ref
tuplespermuted
webpanel
ConvexHullReference
Hyperplane
Intermediate
LeanIntermediate
Line
Reference
Result
ase2sprkkr.asr.chc.CHCError
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
relax
setinfo
setup
stiffness
structureinfo
test
utils
workflow
visualise
output_files
common
examples
ASE2SPRKKR
ase2sprkkr
asr
chc
get_hof
View page source
get_hof
Full name:
ase2sprkkr.asr.chc.get_hof
ase2sprkkr.asr.chc.
get_hof
(
formula
,
energy
,
db
)
[source]