| 7:35:19 PM PST - Sat, Feb 21st 2015 |
|
I recently made some updates and improvements to the nw_spectrum.py script included with NWChem, as documented in this thread. One of its capabilities is supposed to be plotting DFT vspec virtual spectrum output. I can't find any documentation about vspec, or any input files demonstrating its use. I do do see source code apparently implementing the functionality. I presume that somebody at some time -- perhaps Kenneth Lopata, author of nw_spectrum.py -- has used this feature, hence a parser for it in nw_spectrum.py.
Is this feature undocumented and untested because it's unfinished? I would try to come up with a vspec demonstration input file for use with nw_spectrum.py by working backward from the source code, but I don't want to put in the effort if the feature is not actually working.
|