Source code for epsproc.util.summary

import numpy as np

# Package fns.
from epsproc.basicPlotters import molPlot
from epsproc.util.conversion import (conv_ev_atm, conv_ev_nm)

#*************** Summary & display functions

# Print some jobInfo stuff & plot molecular structure
[docs]def jobSummary(jobInfo = None, molInfo = None, tolConv = 1e-2): """ Print some jobInfo stuff & plot molecular structure. (Currently very basic.) Parameters ------------ 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 :py:func:`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. Returns ------- Job info : list """ # Pull job summary info if jobInfo is not None: print('\n*** Job summary data') [print(line.strip('#')) for line in jobInfo['comments'][0:4]] print(f"\nElectronic structure input: {jobInfo['Convert'][0].split()[1].strip()}") print(f"Initial state occ:\t\t {jobInfo['OrbOccInit']}") print(f"Final state occ:\t\t {jobInfo['OrbOcc']}") print(f"IPot (input vertical IP, eV):\t\t {jobInfo['IPot']}") # Additional orb info print("\n*** Additional orbital info (SymProd)") iList = jobInfo['OrbOccInit'] - jobInfo['OrbOcc'] print(f"Ionizing orb:\t\t\t {iList}") if molInfo is not None: # Get orbGrp for event iOrbGrp = np.flatnonzero(iList) + 1 # Find entries in orbTableX orbSym = molInfo['orbTable'].where(molInfo['orbTable'].coords['OrbGrp'] == iOrbGrp, drop = True).coords['Sym'] print(f"Ionizing orb sym:\t\t {np.unique(orbSym)}") orbIP = molInfo['orbTable'].where(molInfo['orbTable'].coords['OrbGrp'] == iOrbGrp, drop = True).sel(props = 'E') orbIPH = molInfo['orbTable'].where(molInfo['orbTable'].coords['OrbGrp'] == iOrbGrp, drop = True).sel(props = 'EH') print(f"Orb energy (eV):\t\t {np.unique(orbIP)}") print(f"Orb energy (H):\t\t\t {np.unique(orbIPH)}") orbIPnm = conv_ev_nm(np.unique(orbIP)) print(f"Orb energy (cm^-1):\t\t {1/orbIPnm*1e7}") print(f"Threshold wavelength (nm):\t {np.abs(orbIPnm)[0]}") # Check ExpOrb outputs... ind = (molInfo['orbTable'][:,8].values < 1-tolConv) + (molInfo['orbTable'][:,8].values > 1+tolConv) if ind.any(): print(f"\n*** Warning: some orbital convergences outside single-center expansion convergence tolerance ({tolConv}):") print(molInfo['orbTable'][ind, [0, 8]].values) # Display structure if molInfo is not None: print('\n*** Molecular structure\n') molPlot(molInfo) return jobInfo
# Print (LM) and symmetry sets with Pandas tables
[docs]def lmSymSummary(data): """Display summary info data tables. Works nicely in a notebook cell, with Pandas formatted table... but not from function? For a more sophisticated Pandas conversion, see :py:func:`epsproc.util.conversion.multiDimXrToPD` """ print('\n*** Index summary\n') test = data.Sym.to_pandas() print('Symmetry sets') print(test.unstack()) test = data.LM.to_pandas() print('\n(L,M) sets') print(test.unstack().T)