iexcitonclΒΆ
Classical coupling of transition charges 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 |
|---|---|---|---|
map_file |
votca_map.xml |
xml file with segment definition |
|
job_file |
exciton.jobs |
name of jobfile to which jobs are written |
|
states |
OPTIONAL |
Use a list of pairs of segments and exciton labels for
writing the jobfile, e.g. DCV5T:n2s1
|
Note
An xml file containing the defaults for the iexcitoncl calculator can be created via -p iexcitoncl -o FILENAME command line options `