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
tools
ase2sprkkr
commands
config
example
info
k_path
nomad
plot
run
shell
show_structure
uppasd
shared
version
ASE2SPRKKR
ase2sprkkr
tools
commands
uppasd
PotentialFileReader
View page source
PotentialFileReader
class
ase2sprkkr.tools.commands.uppasd.
PotentialFileReader
(
file_name
)
[source]
Class hierarchy
Constructor
__init__
(
file_name
)
[source]
file_length
(
fname
)
[source]
read_potential_file
(
)
[source]
process_system_info
(
data
)
[source]
process_base_vec
(
pot_file
,
data
,
num_nq
,
ln
)
[source]
process_irefq_info
(
pot_file
,
data
,
num_nq
)
[source]
process_txt_t_info
(
pot_file
,
data
,
num_nt
)
[source]
process_moments_info
(
pot_file
,
data
,
ln
,
file_size
)
[source]