Pull orbital information for job from (jobInfo, molInfo) structures and return as Xarray.
20/09/20 v1 Adapted from routines in jobSummary().
jobSummary(jobInfo=None, molInfo=None, tolConv=0.01)¶
Print some jobInfo stuff & plot molecular structure. (Currently very basic.)
- jobInfo (dict, default = None) – Dictionary of job data, as generated by :py:function:`epsproc.IO.headerFileParse()` from source ePS output file.
- molInfo (dict, default = None) – Dictionary of molecule data, as generated by
epsproc.IO.molInfoParse()from source ePS output file.
- tolConv (float, default = 1e-2) – Used to check for convergence in ExpOrb outputs, which defines single-center expansion of orbitals.
- JobInfo (list)
- orbInfo (dict) – Properties of ionizing orbital, as determined from (jobInfo, molInfo).
- 20/09/20 v2 Added orbInfo dict, and use this to hold all orbital related outputs for return. May break old codes (pre v1.2.6-dev).
- Moved orbInfo to a separate function.