densityanalysisΒΆ
Determine centroid and gyration tensor of electronic density 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 |
|---|---|---|---|
job_name |
system |
Input file name without extension, also used for intermediate
files
|
|
input |
OPTIONAL |
orbfile to read from, otherwise use job_name |
|
state |
s1 |
State to analyse |
|
difference_to_groundstate |
true |
compare to the ground state |
bool |
Note
An xml file containing the defaults for the densityanalysis calculator can be created via -p densityanalysis -o FILENAME command line options `