eanalyzeΒΆ
Histogram and correlation function of site energies and pair energy differences The following table contains the defaults input options for the calculator, The default OPTIONAL means this option is switched off, if no input is given. REQUIRED arguments have to be specified, otherwise an error is thrown.
Property Name |
Default Value |
Description |
Valid Input |
|---|---|---|---|
resolution_sites |
0.01 |
Bin size for site energy histogram |
float+ |
resolution_pairs |
0.01 |
Bin size for pair energy histogram |
float+ |
resolution_spatial |
0.01 |
Bin size for site energy correlation |
float+ |
states |
e, h, s, t |
states to analyze |
[e
h
s
t]
|
output_energy_landscape |
false |
enable the computation of the energy landscape |
bool |
match_pattern |
Regex use to search for the segments |
||
distancemode |
OPTIONAL |
mode to use if do_distance_mode is set to true |
atoms
centerofmass
|
Note
An xml file containing the defaults for the eanalyze calculator can be created via -p eanalyze -o FILENAME command line options `