6.3.1.4.1. 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 `