ASE2SPRKKR
Contents
How to use the package
More about the package installation
Philosophy of the package (for developers)
Changelog
Authors
Hastily written ASE2SPRKKR slides
Examples
Links
ASE2SPRKKR homepage
ASE - atomic simulation environment
SPR-KKR
GitHub repository
PyPI package
SPR-KKR manual
Class documentation
ase2sprkkr
promote_ase_atoms
ase
asr
bindings
common
configuration
examples
gui
input_parameters
output_files
outputs
physics
potentials
sprkkr
atomic_types
atoms_region
build
calculator
configuration
io_data
moments
occupations
radial
radial_meshes
reference_systems
sites
spacegroup_info
site_type_copier
used_site_type_copier
BaseSpacegroupInfo
RegionSpacegroupInfo
SpacegroupInfo
SpacegroupInfoBlock
sprkkr_atoms
sprkkr_grammar_types
structure
sysfile
tools
version
ASE2SPRKKR
ase2sprkkr
sprkkr
spacegroup_info
RegionSpacegroupInfo
View page source
RegionSpacegroupInfo
class
ase2sprkkr.sprkkr.spacegroup_info.
RegionSpacegroupInfo
(
spacegroup_info
,
region
)
[source]
Class hierarchy
Constructor
__init__
(
spacegroup_info
,
region
)
[source]
recompute
(
)
[source]