ASE2SPRKKR
Contents
How to use the package
More about the package installation
Philosophy of the package (for developers)
Changelog
Hastily written ASE2SPRKKR slides
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
convex_hull_tables
get_reference_energies
hof
plot
select_references
webpanel
Result
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
ASE2SPRKKR
ase2sprkkr
asr
convex_hull
get_reference_energies
View page source
get_reference_energies
Full name:
ase2sprkkr.asr.convex_hull.get_reference_energies
ase2sprkkr.asr.convex_hull.
get_reference_energies
(
atoms
,
references
,
energy_key
=
'energy'
)
[source]