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
calculate_bs_along_emass_vecs
check_soc
convert_key_to_tuple
create_columns_fnames
custom_table
em
embands
evalmodel
fit
get_2nd_order_extremum
get_3rd_order_extremum
get_bt_ks
get_emass_dict_from_row
get_extremum_type
get_gapskn
get_name
get_range
get_vb_cb_indices
kptsinsphere
make_the_plots
model
nonsc_sphere
preliminary_refine
set_default
unpack_masses
webpanel
wideMAE
Result
ase2sprkkr.asr.emasses.NoGapError
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
bindings
common
configuration
examples
input_parameters
output_files
outputs
physics
potentials
sprkkr
tools
version
visualise
ASE2SPRKKR
ase2sprkkr
asr
emasses
get_extremum_type
View page source
get_extremum_type
Full name:
ase2sprkkr.asr.emasses.get_extremum_type
ase2sprkkr.asr.emasses.
get_extremum_type
(
dxx
,
dyy
,
dzz
,
dxy
,
dxz
,
dyz
,
ndim
=
3
)
[source]