This page was auto-generated from a Jupyter notebook: XeF2-preliminary/XeF2_multi-orb_comparisons_270320-dist.

About ePSdata

Cite this dataset.

Problems? Please raise any issues on Github.

XeF2 1 - 300eV Multi-orb processing¶

27/03/20

Running manually on AntonJr, ePSprc-v1.2 env.

Code adapted from recent multi-E chuncked job notebooks.

[1]:

!hostname

AntonJr

[2]:

!conda env list

# conda environments:
#
base                     /home/paul/anaconda3
ePSproc-v1.2          *  /home/paul/anaconda3/envs/ePSproc-v1.2
epsproc                  /home/paul/anaconda3/envs/epsproc
fibre-sim                /home/paul/anaconda3/envs/fibre-sim
frogDAQ                  /home/paul/anaconda3/envs/frogDAQ
qChem                    /home/paul/anaconda3/envs/qChem
seabreeze                /home/paul/anaconda3/envs/seabreeze

Setup¶

[3]:

import sys
import os
from pathlib import Path
import numpy as np
import epsproc as ep
import xarray as xr

from datetime import datetime as dt
timeString = dt.now()

* pyevtk not found, VTK export not available.
* plotly not found, plotly plots not available.

[73]:

# Optional - set seaborn for plot styling
import seaborn as sns
sns.set_context("paper")  # "paper", "talk", "poster", sets relative scale of elements
                        # https://seaborn.pydata.org/tutorial/aesthetics.html
# sns.set(rc={'figure.figsize':(11.7,8.27)})  # Set figure size explicitly (inch)
                        # https://stackoverflow.com/questions/31594549/how-do-i-change-the-figure-size-for-a-seaborn-plot
                        # Wraps Matplotlib rcParams, https://matplotlib.org/tutorials/introductory/customizing.html
sns.set(rc={'figure.dpi':(120)})

from matplotlib import pyplot as plt  # For addtional plotting functionality
# import bokeh

Load data¶

[5]:

# Set/check working dir
workingDir = !pwd
print(workingDir)

['/home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf']

[6]:

# Select orbs via subdirs
orbdirs = !ls -d *orb2*/
print(orbdirs)

['orb21_A1G/', 'orb22_E1G/', 'orb24_E2G/']

[7]:

dataSets = {}  # Set dict to hold all data for the moment.

for dirScan in orbdirs:
    dataPath = Path(workingDir[0], dirScan)

    # For dir scan
    dataSetXS = ep.readMatEle(fileBase = dataPath, recordType = 'CrossSection')  # Set for XS + betas only
    dataSetMatE = ep.readMatEle(fileBase = dataPath, recordType = 'DumpIdy')

    # Stack multi-E Xarrays into single array.
    # Keep results as list for compatibility with rest of code (otherwise will slice Xarray)
    dataXS = [xr.combine_nested(dataSetXS, concat_dim = ['Eke']).sortby('Eke')]
    dataMatE = [xr.combine_nested(dataSetMatE, concat_dim = ['Eke']).sortby('Eke')]

    # Set job info from first datafile of each set (orbital)
    dataFile = Path(dataXS[0].attrs['fileBase'], dataXS[0].attrs['file'])
    dataXS[0].attrs['jobInfo'] = ep.headerFileParse(dataFile)
    dataXS[0].attrs['molInfo'] = ep.molInfoParse(dataFile)

    dataSets[dirScan] = {}
    dataSets[dirScan]['XS'] = dataXS
    dataSets[dirScan]['matE'] = dataMatE

*** ePSproc readMatEle(): scanning files for CrossSection segments.

*** Scanning dir
/home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb21_A1G
Found 20 .out file(s)


*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb21_A1G/XeF2_highRes_wf.orb21_A1G_E3.0_10.0_143.0eV.inp.out
Expecting 15 energy points.
Expecting 2 symmetries.
Scanning CrossSection segments.
Expecting 3 CrossSection segments.
Found 3 CrossSection segments (sets of results).
Processed 3 sets of CrossSection file segments, (0 blank)

*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb21_A1G/XeF2_highRes_wf.orb21_A1G_E2.0_10.0_142.0eV.inp.out
Expecting 15 energy points.
Expecting 2 symmetries.
Scanning CrossSection segments.
Expecting 3 CrossSection segments.
Found 3 CrossSection segments (sets of results).
Processed 3 sets of CrossSection file segments, (0 blank)

*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb21_A1G/XeF2_highRes_wf.orb21_A1G_E10.0_10.0_150.0eV.inp.out
Expecting 15 energy points.
Expecting 2 symmetries.
Scanning CrossSection segments.
Expecting 3 CrossSection segments.
Found 3 CrossSection segments (sets of results).
Processed 3 sets of CrossSection file segments, (0 blank)

*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb21_A1G/XeF2_highRes_wf.orb21_A1G_E4.0_10.0_144.0eV.inp.out
Expecting 15 energy points.
Expecting 2 symmetries.
Scanning CrossSection segments.
Expecting 3 CrossSection segments.
Found 3 CrossSection segments (sets of results).
Processed 3 sets of CrossSection file segments, (0 blank)

*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb21_A1G/XeF2_highRes_wf.orb21_A1G_E156.0_10.0_296.0eV.inp.out
Expecting 15 energy points.
Expecting 2 symmetries.
Scanning CrossSection segments.
Expecting 3 CrossSection segments.
Found 3 CrossSection segments (sets of results).
Processed 3 sets of CrossSection file segments, (0 blank)

*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb21_A1G/XeF2_highRes_wf.orb21_A1G_E8.0_10.0_148.0eV.inp.out
Expecting 15 energy points.
Expecting 2 symmetries.
Scanning CrossSection segments.
Expecting 3 CrossSection segments.
Found 3 CrossSection segments (sets of results).
Processed 3 sets of CrossSection file segments, (0 blank)

*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb21_A1G/XeF2_highRes_wf.orb21_A1G_E157.0_10.0_297.0eV.inp.out
Expecting 15 energy points.
Expecting 2 symmetries.
Scanning CrossSection segments.
Expecting 3 CrossSection segments.
Found 3 CrossSection segments (sets of results).
Processed 3 sets of CrossSection file segments, (0 blank)

*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb21_A1G/XeF2_highRes_wf.orb21_A1G_E159.0_10.0_299.0eV.inp.out
Expecting 15 energy points.
Expecting 2 symmetries.
Scanning CrossSection segments.
Expecting 3 CrossSection segments.
Found 3 CrossSection segments (sets of results).
Processed 3 sets of CrossSection file segments, (0 blank)

*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb21_A1G/XeF2_highRes_wf.orb21_A1G_E155.0_10.0_295.0eV.inp.out
Expecting 15 energy points.
Expecting 2 symmetries.
Scanning CrossSection segments.
Expecting 3 CrossSection segments.
Found 3 CrossSection segments (sets of results).
Processed 3 sets of CrossSection file segments, (0 blank)

*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb21_A1G/XeF2_highRes_wf.orb21_A1G_E151.0_10.0_291.0eV.inp.out
Expecting 15 energy points.
Expecting 2 symmetries.
Scanning CrossSection segments.
Expecting 3 CrossSection segments.
Found 3 CrossSection segments (sets of results).
Processed 3 sets of CrossSection file segments, (0 blank)

*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb21_A1G/XeF2_highRes_wf.orb21_A1G_E7.0_10.0_147.0eV.inp.out
Expecting 15 energy points.
Expecting 2 symmetries.
Scanning CrossSection segments.
Expecting 3 CrossSection segments.
Found 3 CrossSection segments (sets of results).
Processed 3 sets of CrossSection file segments, (0 blank)

*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb21_A1G/XeF2_highRes_wf.orb21_A1G_E160.0_10.0_300.0eV.inp.out
Expecting 15 energy points.
Expecting 2 symmetries.
Scanning CrossSection segments.
Expecting 3 CrossSection segments.
Found 3 CrossSection segments (sets of results).
Processed 3 sets of CrossSection file segments, (0 blank)

*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb21_A1G/XeF2_highRes_wf.orb21_A1G_E1.0_10.0_141.0eV.inp.out
Expecting 15 energy points.
Expecting 2 symmetries.
Scanning CrossSection segments.
Expecting 3 CrossSection segments.
Found 3 CrossSection segments (sets of results).
Processed 3 sets of CrossSection file segments, (0 blank)

*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb21_A1G/XeF2_highRes_wf.orb21_A1G_E9.0_10.0_149.0eV.inp.out
Expecting 15 energy points.
Expecting 2 symmetries.
Scanning CrossSection segments.
Expecting 3 CrossSection segments.
Found 3 CrossSection segments (sets of results).
Processed 3 sets of CrossSection file segments, (0 blank)

*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb21_A1G/XeF2_highRes_wf.orb21_A1G_E6.0_10.0_146.0eV.inp.out
Expecting 15 energy points.
Expecting 2 symmetries.
Scanning CrossSection segments.
Expecting 3 CrossSection segments.
Found 3 CrossSection segments (sets of results).
Processed 3 sets of CrossSection file segments, (0 blank)

*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb21_A1G/XeF2_highRes_wf.orb21_A1G_E5.0_10.0_145.0eV.inp.out
Expecting 15 energy points.
Expecting 2 symmetries.
Scanning CrossSection segments.
Expecting 3 CrossSection segments.
Found 3 CrossSection segments (sets of results).
Processed 3 sets of CrossSection file segments, (0 blank)

*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb21_A1G/XeF2_highRes_wf.orb21_A1G_E158.0_10.0_298.0eV.inp.out
Expecting 15 energy points.
Expecting 2 symmetries.
Scanning CrossSection segments.
Expecting 3 CrossSection segments.
Found 3 CrossSection segments (sets of results).
Processed 3 sets of CrossSection file segments, (0 blank)

*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb21_A1G/XeF2_highRes_wf.orb21_A1G_E153.0_10.0_293.0eV.inp.out
Expecting 15 energy points.
Expecting 2 symmetries.
Scanning CrossSection segments.
Expecting 3 CrossSection segments.
Found 3 CrossSection segments (sets of results).
Processed 3 sets of CrossSection file segments, (0 blank)

*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb21_A1G/XeF2_highRes_wf.orb21_A1G_E154.0_10.0_294.0eV.inp.out
Expecting 15 energy points.
Expecting 2 symmetries.
Scanning CrossSection segments.
Expecting 3 CrossSection segments.
Found 3 CrossSection segments (sets of results).
Processed 3 sets of CrossSection file segments, (0 blank)

*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb21_A1G/XeF2_highRes_wf.orb21_A1G_E152.0_10.0_292.0eV.inp.out
Expecting 15 energy points.
Expecting 2 symmetries.
Scanning CrossSection segments.
Expecting 3 CrossSection segments.
Found 3 CrossSection segments (sets of results).
Processed 3 sets of CrossSection file segments, (0 blank)
*** ePSproc readMatEle(): scanning files for DumpIdy segments.

*** Scanning dir
/home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb21_A1G
Found 20 .out file(s)


*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb21_A1G/XeF2_highRes_wf.orb21_A1G_E3.0_10.0_143.0eV.inp.out
Expecting 15 energy points.
Expecting 2 symmetries.
Scanning CrossSection segments.
Expecting 30 DumpIdy segments.
Found 30 dumpIdy segments (sets of matrix elements).

Processing segments to Xarrays...
Processed 30 sets of DumpIdy file segments, (0 blank)

*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb21_A1G/XeF2_highRes_wf.orb21_A1G_E2.0_10.0_142.0eV.inp.out
Expecting 15 energy points.
Expecting 2 symmetries.
Scanning CrossSection segments.
Expecting 30 DumpIdy segments.
Found 30 dumpIdy segments (sets of matrix elements).

Processing segments to Xarrays...
Processed 30 sets of DumpIdy file segments, (0 blank)

*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb21_A1G/XeF2_highRes_wf.orb21_A1G_E10.0_10.0_150.0eV.inp.out
Expecting 15 energy points.
Expecting 2 symmetries.
Scanning CrossSection segments.
Expecting 30 DumpIdy segments.
Found 30 dumpIdy segments (sets of matrix elements).

Processing segments to Xarrays...
Processed 30 sets of DumpIdy file segments, (0 blank)

*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb21_A1G/XeF2_highRes_wf.orb21_A1G_E4.0_10.0_144.0eV.inp.out
Expecting 15 energy points.
Expecting 2 symmetries.
Scanning CrossSection segments.
Expecting 30 DumpIdy segments.
Found 30 dumpIdy segments (sets of matrix elements).

Processing segments to Xarrays...
Processed 30 sets of DumpIdy file segments, (0 blank)

*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb21_A1G/XeF2_highRes_wf.orb21_A1G_E156.0_10.0_296.0eV.inp.out
Expecting 15 energy points.
Expecting 2 symmetries.
Scanning CrossSection segments.
Expecting 30 DumpIdy segments.
Found 30 dumpIdy segments (sets of matrix elements).

Processing segments to Xarrays...
Processed 30 sets of DumpIdy file segments, (0 blank)

*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb21_A1G/XeF2_highRes_wf.orb21_A1G_E8.0_10.0_148.0eV.inp.out
Expecting 15 energy points.
Expecting 2 symmetries.
Scanning CrossSection segments.
Expecting 30 DumpIdy segments.
Found 30 dumpIdy segments (sets of matrix elements).

Processing segments to Xarrays...
Processed 30 sets of DumpIdy file segments, (0 blank)

*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb21_A1G/XeF2_highRes_wf.orb21_A1G_E157.0_10.0_297.0eV.inp.out
Expecting 15 energy points.
Expecting 2 symmetries.
Scanning CrossSection segments.
Expecting 30 DumpIdy segments.
Found 30 dumpIdy segments (sets of matrix elements).

Processing segments to Xarrays...
Processed 30 sets of DumpIdy file segments, (0 blank)

*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb21_A1G/XeF2_highRes_wf.orb21_A1G_E159.0_10.0_299.0eV.inp.out
Expecting 15 energy points.
Expecting 2 symmetries.
Scanning CrossSection segments.
Expecting 30 DumpIdy segments.
Found 30 dumpIdy segments (sets of matrix elements).

Processing segments to Xarrays...
Processed 30 sets of DumpIdy file segments, (0 blank)

*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb21_A1G/XeF2_highRes_wf.orb21_A1G_E155.0_10.0_295.0eV.inp.out
Expecting 15 energy points.
Expecting 2 symmetries.
Scanning CrossSection segments.
Expecting 30 DumpIdy segments.
Found 30 dumpIdy segments (sets of matrix elements).

Processing segments to Xarrays...
Processed 30 sets of DumpIdy file segments, (0 blank)

*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb21_A1G/XeF2_highRes_wf.orb21_A1G_E151.0_10.0_291.0eV.inp.out
Expecting 15 energy points.
Expecting 2 symmetries.
Scanning CrossSection segments.
Expecting 30 DumpIdy segments.
Found 30 dumpIdy segments (sets of matrix elements).

Processing segments to Xarrays...
Processed 30 sets of DumpIdy file segments, (0 blank)

*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb21_A1G/XeF2_highRes_wf.orb21_A1G_E7.0_10.0_147.0eV.inp.out
Expecting 15 energy points.
Expecting 2 symmetries.
Scanning CrossSection segments.
Expecting 30 DumpIdy segments.
Found 30 dumpIdy segments (sets of matrix elements).

Processing segments to Xarrays...
Processed 30 sets of DumpIdy file segments, (0 blank)

*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb21_A1G/XeF2_highRes_wf.orb21_A1G_E160.0_10.0_300.0eV.inp.out
Expecting 15 energy points.
Expecting 2 symmetries.
Scanning CrossSection segments.
Expecting 30 DumpIdy segments.
Found 30 dumpIdy segments (sets of matrix elements).

Processing segments to Xarrays...
Processed 30 sets of DumpIdy file segments, (0 blank)

*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb21_A1G/XeF2_highRes_wf.orb21_A1G_E1.0_10.0_141.0eV.inp.out
Expecting 15 energy points.
Expecting 2 symmetries.
Scanning CrossSection segments.
Expecting 30 DumpIdy segments.
Found 30 dumpIdy segments (sets of matrix elements).

Processing segments to Xarrays...
Processed 30 sets of DumpIdy file segments, (0 blank)

*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb21_A1G/XeF2_highRes_wf.orb21_A1G_E9.0_10.0_149.0eV.inp.out
Expecting 15 energy points.
Expecting 2 symmetries.
Scanning CrossSection segments.
Expecting 30 DumpIdy segments.
Found 30 dumpIdy segments (sets of matrix elements).

Processing segments to Xarrays...
Processed 30 sets of DumpIdy file segments, (0 blank)

*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb21_A1G/XeF2_highRes_wf.orb21_A1G_E6.0_10.0_146.0eV.inp.out
Expecting 15 energy points.
Expecting 2 symmetries.
Scanning CrossSection segments.
Expecting 30 DumpIdy segments.
Found 30 dumpIdy segments (sets of matrix elements).

Processing segments to Xarrays...
Processed 30 sets of DumpIdy file segments, (0 blank)

*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb21_A1G/XeF2_highRes_wf.orb21_A1G_E5.0_10.0_145.0eV.inp.out
Expecting 15 energy points.
Expecting 2 symmetries.
Scanning CrossSection segments.
Expecting 30 DumpIdy segments.
Found 30 dumpIdy segments (sets of matrix elements).

Processing segments to Xarrays...
Processed 30 sets of DumpIdy file segments, (0 blank)

*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb21_A1G/XeF2_highRes_wf.orb21_A1G_E158.0_10.0_298.0eV.inp.out
Expecting 15 energy points.
Expecting 2 symmetries.
Scanning CrossSection segments.
Expecting 30 DumpIdy segments.
Found 30 dumpIdy segments (sets of matrix elements).

Processing segments to Xarrays...
Processed 30 sets of DumpIdy file segments, (0 blank)

*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb21_A1G/XeF2_highRes_wf.orb21_A1G_E153.0_10.0_293.0eV.inp.out
Expecting 15 energy points.
Expecting 2 symmetries.
Scanning CrossSection segments.
Expecting 30 DumpIdy segments.
Found 30 dumpIdy segments (sets of matrix elements).

Processing segments to Xarrays...
Processed 30 sets of DumpIdy file segments, (0 blank)

*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb21_A1G/XeF2_highRes_wf.orb21_A1G_E154.0_10.0_294.0eV.inp.out
Expecting 15 energy points.
Expecting 2 symmetries.
Scanning CrossSection segments.
Expecting 30 DumpIdy segments.
Found 30 dumpIdy segments (sets of matrix elements).

Processing segments to Xarrays...
Processed 30 sets of DumpIdy file segments, (0 blank)

*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb21_A1G/XeF2_highRes_wf.orb21_A1G_E152.0_10.0_292.0eV.inp.out
Expecting 15 energy points.
Expecting 2 symmetries.
Scanning CrossSection segments.
Expecting 30 DumpIdy segments.
Found 30 dumpIdy segments (sets of matrix elements).

Processing segments to Xarrays...
Processed 30 sets of DumpIdy file segments, (0 blank)
*** Job info from file header.

 ePS XeF2_2020, batch XeF2_highRes_wf, orbital orb21_A1G
 XeF2 wavefn run, orb 21 ionization (Xe 4d, A1G/SG), sph grid. Inputs based on original 2019 calcs, now with chunking for higher E resolution.
 E=3.0:10.0:143.0 (15 points)


*** Found orbitals
1   1 Ene =   -1276.2548 Spin =Alpha Occup =   2.000000
2   2 Ene =    -202.4761 Spin =Alpha Occup =   2.000000
3   3 Ene =    -181.5792 Spin =Alpha Occup =   2.000000
4   4 Ene =    -181.5770 Spin =Alpha Occup =   2.000000
5   5 Ene =    -181.5770 Spin =Alpha Occup =   2.000000
6   6 Ene =     -43.1198 Spin =Alpha Occup =   2.000000
7   7 Ene =     -36.1973 Spin =Alpha Occup =   2.000000
8   8 Ene =     -36.1881 Spin =Alpha Occup =   2.000000
9   9 Ene =     -36.1881 Spin =Alpha Occup =   2.000000
10  10 Ene =     -26.3038 Spin =Alpha Occup =   2.000000
11  11 Ene =     -26.3038 Spin =Alpha Occup =   2.000000
12  12 Ene =     -25.8711 Spin =Alpha Occup =   2.000000
13  13 Ene =     -25.8673 Spin =Alpha Occup =   2.000000
14  14 Ene =     -25.8673 Spin =Alpha Occup =   2.000000
15  15 Ene =     -25.8578 Spin =Alpha Occup =   2.000000
16  16 Ene =     -25.8578 Spin =Alpha Occup =   2.000000
17  17 Ene =      -8.5562 Spin =Alpha Occup =   2.000000
18  18 Ene =      -6.2727 Spin =Alpha Occup =   2.000000
19  19 Ene =      -6.2547 Spin =Alpha Occup =   2.000000
20  20 Ene =      -6.2547 Spin =Alpha Occup =   2.000000
21  21 Ene =      -2.8143 Spin =Alpha Occup =   2.000000
22  22 Ene =      -2.8032 Spin =Alpha Occup =   2.000000
23  23 Ene =      -2.8032 Spin =Alpha Occup =   2.000000
24  24 Ene =      -2.7810 Spin =Alpha Occup =   2.000000
25  25 Ene =      -2.7810 Spin =Alpha Occup =   2.000000
26  26 Ene =      -1.5681 Spin =Alpha Occup =   2.000000
27  27 Ene =      -1.5619 Spin =Alpha Occup =   2.000000
28  28 Ene =      -1.0877 Spin =Alpha Occup =   2.000000
29  29 Ene =      -0.7372 Spin =Alpha Occup =   2.000000
30  30 Ene =      -0.6738 Spin =Alpha Occup =   2.000000
31  31 Ene =      -0.6738 Spin =Alpha Occup =   2.000000
32  32 Ene =      -0.6426 Spin =Alpha Occup =   2.000000
33  33 Ene =      -0.6426 Spin =Alpha Occup =   2.000000
34  34 Ene =      -0.5518 Spin =Alpha Occup =   2.000000
35  35 Ene =      -0.4994 Spin =Alpha Occup =   2.000000
36  36 Ene =      -0.4994 Spin =Alpha Occup =   2.000000

*** Found atoms
Z = 54 ZS = 54 r =   0.0000000000   0.0000000000   0.0000000000
Z =  9 ZS =  9 r =   0.0000000000   0.0000000000  -1.9373220000
Z =  9 ZS =  9 r =   0.0000000000   0.0000000000   1.9373220000
*** ePSproc readMatEle(): scanning files for CrossSection segments.

*** Scanning dir
/home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb22_E1G
Found 20 .out file(s)


*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb22_E1G/XeF2_highRes_wf.orb22_E1G_E151.0_10.0_291.0eV.inp.out
Expecting 15 energy points.
Expecting 3 symmetries.
Scanning CrossSection segments.
Expecting 4 CrossSection segments.
Found 4 CrossSection segments (sets of results).
Processed 4 sets of CrossSection file segments, (0 blank)

*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb22_E1G/XeF2_highRes_wf.orb22_E1G_E158.0_10.0_298.0eV.inp.out
Expecting 15 energy points.
Expecting 3 symmetries.
Scanning CrossSection segments.
Expecting 4 CrossSection segments.
Found 4 CrossSection segments (sets of results).
Processed 4 sets of CrossSection file segments, (0 blank)

*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb22_E1G/XeF2_highRes_wf.orb22_E1G_E4.0_10.0_144.0eV.inp.out
Expecting 15 energy points.
Expecting 3 symmetries.
Scanning CrossSection segments.
Expecting 4 CrossSection segments.
Found 4 CrossSection segments (sets of results).
Processed 4 sets of CrossSection file segments, (0 blank)

*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb22_E1G/XeF2_highRes_wf.orb22_E1G_E154.0_10.0_294.0eV.inp.out
Expecting 15 energy points.
Expecting 3 symmetries.
Scanning CrossSection segments.
Expecting 4 CrossSection segments.
Found 4 CrossSection segments (sets of results).
Processed 4 sets of CrossSection file segments, (0 blank)

*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb22_E1G/XeF2_highRes_wf.orb22_E1G_E156.0_10.0_296.0eV.inp.out
Expecting 15 energy points.
Expecting 3 symmetries.
Scanning CrossSection segments.
Expecting 4 CrossSection segments.
Found 4 CrossSection segments (sets of results).
Processed 4 sets of CrossSection file segments, (0 blank)

*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb22_E1G/XeF2_highRes_wf.orb22_E1G_E159.0_10.0_299.0eV.inp.out
Expecting 15 energy points.
Expecting 3 symmetries.
Scanning CrossSection segments.
Expecting 4 CrossSection segments.
Found 4 CrossSection segments (sets of results).
Processed 4 sets of CrossSection file segments, (0 blank)

*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb22_E1G/XeF2_highRes_wf.orb22_E1G_E8.0_10.0_148.0eV.inp.out
Expecting 15 energy points.
Expecting 3 symmetries.
Scanning CrossSection segments.
Expecting 4 CrossSection segments.
Found 4 CrossSection segments (sets of results).
Processed 4 sets of CrossSection file segments, (0 blank)

*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb22_E1G/XeF2_highRes_wf.orb22_E1G_E153.0_10.0_293.0eV.inp.out
Expecting 15 energy points.
Expecting 3 symmetries.
Scanning CrossSection segments.
Expecting 4 CrossSection segments.
Found 4 CrossSection segments (sets of results).
Processed 4 sets of CrossSection file segments, (0 blank)

*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb22_E1G/XeF2_highRes_wf.orb22_E1G_E3.0_10.0_143.0eV.inp.out
Expecting 15 energy points.
Expecting 3 symmetries.
Scanning CrossSection segments.
Expecting 4 CrossSection segments.
Found 4 CrossSection segments (sets of results).
Processed 4 sets of CrossSection file segments, (0 blank)

*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb22_E1G/XeF2_highRes_wf.orb22_E1G_E2.0_10.0_142.0eV.inp.out
Expecting 15 energy points.
Expecting 3 symmetries.
Scanning CrossSection segments.
Expecting 4 CrossSection segments.
Found 4 CrossSection segments (sets of results).
Processed 4 sets of CrossSection file segments, (0 blank)

*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb22_E1G/XeF2_highRes_wf.orb22_E1G_E5.0_10.0_145.0eV.inp.out
Expecting 15 energy points.
Expecting 3 symmetries.
Scanning CrossSection segments.
Expecting 4 CrossSection segments.
Found 4 CrossSection segments (sets of results).
Processed 4 sets of CrossSection file segments, (0 blank)

*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb22_E1G/XeF2_highRes_wf.orb22_E1G_E160.0_10.0_300.0eV.inp.out
Expecting 15 energy points.
Expecting 3 symmetries.
Scanning CrossSection segments.
Expecting 4 CrossSection segments.
Found 4 CrossSection segments (sets of results).
Processed 4 sets of CrossSection file segments, (0 blank)

*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb22_E1G/XeF2_highRes_wf.orb22_E1G_E152.0_10.0_292.0eV.inp.out
Expecting 15 energy points.
Expecting 3 symmetries.
Scanning CrossSection segments.
Expecting 4 CrossSection segments.
Found 4 CrossSection segments (sets of results).
Processed 4 sets of CrossSection file segments, (0 blank)

*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb22_E1G/XeF2_highRes_wf.orb22_E1G_E9.0_10.0_149.0eV.inp.out
Expecting 15 energy points.
Expecting 3 symmetries.
Scanning CrossSection segments.
Expecting 4 CrossSection segments.
Found 4 CrossSection segments (sets of results).
Processed 4 sets of CrossSection file segments, (0 blank)

*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb22_E1G/XeF2_highRes_wf.orb22_E1G_E1.0_10.0_141.0eV.inp.out
Expecting 15 energy points.
Expecting 3 symmetries.
Scanning CrossSection segments.
Expecting 4 CrossSection segments.
Found 4 CrossSection segments (sets of results).
Processed 4 sets of CrossSection file segments, (0 blank)

*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb22_E1G/XeF2_highRes_wf.orb22_E1G_E6.0_10.0_146.0eV.inp.out
Expecting 15 energy points.
Expecting 3 symmetries.
Scanning CrossSection segments.
Expecting 4 CrossSection segments.
Found 4 CrossSection segments (sets of results).
Processed 4 sets of CrossSection file segments, (0 blank)

*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb22_E1G/XeF2_highRes_wf.orb22_E1G_E157.0_10.0_297.0eV.inp.out
Expecting 15 energy points.
Expecting 3 symmetries.
Scanning CrossSection segments.
Expecting 4 CrossSection segments.
Found 4 CrossSection segments (sets of results).
Processed 4 sets of CrossSection file segments, (0 blank)

*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb22_E1G/XeF2_highRes_wf.orb22_E1G_E7.0_10.0_147.0eV.inp.out
Expecting 15 energy points.
Expecting 3 symmetries.
Scanning CrossSection segments.
Expecting 4 CrossSection segments.
Found 4 CrossSection segments (sets of results).
Processed 4 sets of CrossSection file segments, (0 blank)

*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb22_E1G/XeF2_highRes_wf.orb22_E1G_E10.0_10.0_150.0eV.inp.out
Expecting 15 energy points.
Expecting 3 symmetries.
Scanning CrossSection segments.
Expecting 4 CrossSection segments.
Found 4 CrossSection segments (sets of results).
Processed 4 sets of CrossSection file segments, (0 blank)

*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb22_E1G/XeF2_highRes_wf.orb22_E1G_E155.0_10.0_295.0eV.inp.out
Expecting 15 energy points.
Expecting 3 symmetries.
Scanning CrossSection segments.
Expecting 4 CrossSection segments.
Found 4 CrossSection segments (sets of results).
Processed 4 sets of CrossSection file segments, (0 blank)
*** ePSproc readMatEle(): scanning files for DumpIdy segments.

*** Scanning dir
/home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb22_E1G
Found 20 .out file(s)


*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb22_E1G/XeF2_highRes_wf.orb22_E1G_E151.0_10.0_291.0eV.inp.out
Expecting 15 energy points.
Expecting 3 symmetries.
Scanning CrossSection segments.
Expecting 45 DumpIdy segments.
Found 45 dumpIdy segments (sets of matrix elements).

Processing segments to Xarrays...
Processed 45 sets of DumpIdy file segments, (0 blank)

*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb22_E1G/XeF2_highRes_wf.orb22_E1G_E158.0_10.0_298.0eV.inp.out
Expecting 15 energy points.
Expecting 3 symmetries.
Scanning CrossSection segments.
Expecting 45 DumpIdy segments.
Found 45 dumpIdy segments (sets of matrix elements).

Processing segments to Xarrays...
Processed 45 sets of DumpIdy file segments, (0 blank)

*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb22_E1G/XeF2_highRes_wf.orb22_E1G_E4.0_10.0_144.0eV.inp.out
Expecting 15 energy points.
Expecting 3 symmetries.
Scanning CrossSection segments.
Expecting 45 DumpIdy segments.
Found 45 dumpIdy segments (sets of matrix elements).

Processing segments to Xarrays...
Processed 45 sets of DumpIdy file segments, (0 blank)

*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb22_E1G/XeF2_highRes_wf.orb22_E1G_E154.0_10.0_294.0eV.inp.out
Expecting 15 energy points.
Expecting 3 symmetries.
Scanning CrossSection segments.
Expecting 45 DumpIdy segments.
Found 45 dumpIdy segments (sets of matrix elements).

Processing segments to Xarrays...
Processed 45 sets of DumpIdy file segments, (0 blank)

*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb22_E1G/XeF2_highRes_wf.orb22_E1G_E156.0_10.0_296.0eV.inp.out
Expecting 15 energy points.
Expecting 3 symmetries.
Scanning CrossSection segments.
Expecting 45 DumpIdy segments.
Found 45 dumpIdy segments (sets of matrix elements).

Processing segments to Xarrays...
Processed 45 sets of DumpIdy file segments, (0 blank)

*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb22_E1G/XeF2_highRes_wf.orb22_E1G_E159.0_10.0_299.0eV.inp.out
Expecting 15 energy points.
Expecting 3 symmetries.
Scanning CrossSection segments.
Expecting 45 DumpIdy segments.
Found 45 dumpIdy segments (sets of matrix elements).

Processing segments to Xarrays...
Processed 45 sets of DumpIdy file segments, (0 blank)

*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb22_E1G/XeF2_highRes_wf.orb22_E1G_E8.0_10.0_148.0eV.inp.out
Expecting 15 energy points.
Expecting 3 symmetries.
Scanning CrossSection segments.
Expecting 45 DumpIdy segments.
Found 45 dumpIdy segments (sets of matrix elements).

Processing segments to Xarrays...
Processed 45 sets of DumpIdy file segments, (0 blank)

*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb22_E1G/XeF2_highRes_wf.orb22_E1G_E153.0_10.0_293.0eV.inp.out
Expecting 15 energy points.
Expecting 3 symmetries.
Scanning CrossSection segments.
Expecting 45 DumpIdy segments.
Found 45 dumpIdy segments (sets of matrix elements).

Processing segments to Xarrays...
Processed 45 sets of DumpIdy file segments, (0 blank)

*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb22_E1G/XeF2_highRes_wf.orb22_E1G_E3.0_10.0_143.0eV.inp.out
Expecting 15 energy points.
Expecting 3 symmetries.
Scanning CrossSection segments.
Expecting 45 DumpIdy segments.
Found 45 dumpIdy segments (sets of matrix elements).

Processing segments to Xarrays...
Processed 45 sets of DumpIdy file segments, (0 blank)

*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb22_E1G/XeF2_highRes_wf.orb22_E1G_E2.0_10.0_142.0eV.inp.out
Expecting 15 energy points.
Expecting 3 symmetries.
Scanning CrossSection segments.
Expecting 45 DumpIdy segments.
Found 45 dumpIdy segments (sets of matrix elements).

Processing segments to Xarrays...
Processed 45 sets of DumpIdy file segments, (0 blank)

*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb22_E1G/XeF2_highRes_wf.orb22_E1G_E5.0_10.0_145.0eV.inp.out
Expecting 15 energy points.
Expecting 3 symmetries.
Scanning CrossSection segments.
Expecting 45 DumpIdy segments.
Found 45 dumpIdy segments (sets of matrix elements).

Processing segments to Xarrays...
Processed 45 sets of DumpIdy file segments, (0 blank)

*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb22_E1G/XeF2_highRes_wf.orb22_E1G_E160.0_10.0_300.0eV.inp.out
Expecting 15 energy points.
Expecting 3 symmetries.
Scanning CrossSection segments.
Expecting 45 DumpIdy segments.
Found 45 dumpIdy segments (sets of matrix elements).

Processing segments to Xarrays...
Processed 45 sets of DumpIdy file segments, (0 blank)

*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb22_E1G/XeF2_highRes_wf.orb22_E1G_E152.0_10.0_292.0eV.inp.out
Expecting 15 energy points.
Expecting 3 symmetries.
Scanning CrossSection segments.
Expecting 45 DumpIdy segments.
Found 45 dumpIdy segments (sets of matrix elements).

Processing segments to Xarrays...
Processed 45 sets of DumpIdy file segments, (0 blank)

*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb22_E1G/XeF2_highRes_wf.orb22_E1G_E9.0_10.0_149.0eV.inp.out
Expecting 15 energy points.
Expecting 3 symmetries.
Scanning CrossSection segments.
Expecting 45 DumpIdy segments.
Found 45 dumpIdy segments (sets of matrix elements).

Processing segments to Xarrays...
Processed 45 sets of DumpIdy file segments, (0 blank)

*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb22_E1G/XeF2_highRes_wf.orb22_E1G_E1.0_10.0_141.0eV.inp.out
Expecting 15 energy points.
Expecting 3 symmetries.
Scanning CrossSection segments.
Expecting 45 DumpIdy segments.
Found 45 dumpIdy segments (sets of matrix elements).

Processing segments to Xarrays...
Processed 45 sets of DumpIdy file segments, (0 blank)

*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb22_E1G/XeF2_highRes_wf.orb22_E1G_E6.0_10.0_146.0eV.inp.out
Expecting 15 energy points.
Expecting 3 symmetries.
Scanning CrossSection segments.
Expecting 45 DumpIdy segments.
Found 45 dumpIdy segments (sets of matrix elements).

Processing segments to Xarrays...
Processed 45 sets of DumpIdy file segments, (0 blank)

*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb22_E1G/XeF2_highRes_wf.orb22_E1G_E157.0_10.0_297.0eV.inp.out
Expecting 15 energy points.
Expecting 3 symmetries.
Scanning CrossSection segments.
Expecting 45 DumpIdy segments.
Found 45 dumpIdy segments (sets of matrix elements).

Processing segments to Xarrays...
Processed 45 sets of DumpIdy file segments, (0 blank)

*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb22_E1G/XeF2_highRes_wf.orb22_E1G_E7.0_10.0_147.0eV.inp.out
Expecting 15 energy points.
Expecting 3 symmetries.
Scanning CrossSection segments.
Expecting 45 DumpIdy segments.
Found 45 dumpIdy segments (sets of matrix elements).

Processing segments to Xarrays...
Processed 45 sets of DumpIdy file segments, (0 blank)

*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb22_E1G/XeF2_highRes_wf.orb22_E1G_E10.0_10.0_150.0eV.inp.out
Expecting 15 energy points.
Expecting 3 symmetries.
Scanning CrossSection segments.
Expecting 45 DumpIdy segments.
Found 45 dumpIdy segments (sets of matrix elements).

Processing segments to Xarrays...
Processed 45 sets of DumpIdy file segments, (0 blank)

*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb22_E1G/XeF2_highRes_wf.orb22_E1G_E155.0_10.0_295.0eV.inp.out
Expecting 15 energy points.
Expecting 3 symmetries.
Scanning CrossSection segments.
Expecting 45 DumpIdy segments.
Found 45 dumpIdy segments (sets of matrix elements).

Processing segments to Xarrays...
Processed 45 sets of DumpIdy file segments, (0 blank)
*** Job info from file header.

 ePS XeF2_2020, batch XeF2_highRes_wf, orbital orb22_E1G
 XeF2 wavefn run, orb 22/23 ionization (Xe 4d, E1G/PG), sph grid. Inputs based on original 2019 calcs, now with chunking for higher E resolution.
 E=151.0:10.0:291.0 (15 points)


*** Found orbitals
1   1 Ene =   -1276.2548 Spin =Alpha Occup =   2.000000
2   2 Ene =    -202.4761 Spin =Alpha Occup =   2.000000
3   3 Ene =    -181.5792 Spin =Alpha Occup =   2.000000
4   4 Ene =    -181.5770 Spin =Alpha Occup =   2.000000
5   5 Ene =    -181.5770 Spin =Alpha Occup =   2.000000
6   6 Ene =     -43.1198 Spin =Alpha Occup =   2.000000
7   7 Ene =     -36.1973 Spin =Alpha Occup =   2.000000
8   8 Ene =     -36.1881 Spin =Alpha Occup =   2.000000
9   9 Ene =     -36.1881 Spin =Alpha Occup =   2.000000
10  10 Ene =     -26.3038 Spin =Alpha Occup =   2.000000
11  11 Ene =     -26.3038 Spin =Alpha Occup =   2.000000
12  12 Ene =     -25.8711 Spin =Alpha Occup =   2.000000
13  13 Ene =     -25.8673 Spin =Alpha Occup =   2.000000
14  14 Ene =     -25.8673 Spin =Alpha Occup =   2.000000
15  15 Ene =     -25.8578 Spin =Alpha Occup =   2.000000
16  16 Ene =     -25.8578 Spin =Alpha Occup =   2.000000
17  17 Ene =      -8.5562 Spin =Alpha Occup =   2.000000
18  18 Ene =      -6.2727 Spin =Alpha Occup =   2.000000
19  19 Ene =      -6.2547 Spin =Alpha Occup =   2.000000
20  20 Ene =      -6.2547 Spin =Alpha Occup =   2.000000
21  21 Ene =      -2.8143 Spin =Alpha Occup =   2.000000
22  22 Ene =      -2.8032 Spin =Alpha Occup =   2.000000
23  23 Ene =      -2.8032 Spin =Alpha Occup =   2.000000
24  24 Ene =      -2.7810 Spin =Alpha Occup =   2.000000
25  25 Ene =      -2.7810 Spin =Alpha Occup =   2.000000
26  26 Ene =      -1.5681 Spin =Alpha Occup =   2.000000
27  27 Ene =      -1.5619 Spin =Alpha Occup =   2.000000
28  28 Ene =      -1.0877 Spin =Alpha Occup =   2.000000
29  29 Ene =      -0.7372 Spin =Alpha Occup =   2.000000
30  30 Ene =      -0.6738 Spin =Alpha Occup =   2.000000
31  31 Ene =      -0.6738 Spin =Alpha Occup =   2.000000
32  32 Ene =      -0.6426 Spin =Alpha Occup =   2.000000
33  33 Ene =      -0.6426 Spin =Alpha Occup =   2.000000
34  34 Ene =      -0.5518 Spin =Alpha Occup =   2.000000
35  35 Ene =      -0.4994 Spin =Alpha Occup =   2.000000
36  36 Ene =      -0.4994 Spin =Alpha Occup =   2.000000

*** Found atoms
Z = 54 ZS = 54 r =   0.0000000000   0.0000000000   0.0000000000
Z =  9 ZS =  9 r =   0.0000000000   0.0000000000  -1.9373220000
Z =  9 ZS =  9 r =   0.0000000000   0.0000000000   1.9373220000
*** ePSproc readMatEle(): scanning files for CrossSection segments.

*** Scanning dir
/home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb24_E2G
Found 20 .out file(s)


*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb24_E2G/XeF2_highRes_wf.orb24_E2G_E159.0_10.0_299.0eV.inp.out
Expecting 15 energy points.
Expecting 3 symmetries.
Scanning CrossSection segments.
Expecting 4 CrossSection segments.
Found 4 CrossSection segments (sets of results).
Processed 4 sets of CrossSection file segments, (0 blank)

*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb24_E2G/XeF2_highRes_wf.orb24_E2G_E153.0_10.0_293.0eV.inp.out
Expecting 15 energy points.
Expecting 3 symmetries.
Scanning CrossSection segments.
Expecting 4 CrossSection segments.
Found 4 CrossSection segments (sets of results).
Processed 4 sets of CrossSection file segments, (0 blank)

*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb24_E2G/XeF2_highRes_wf.orb24_E2G_E2.0_10.0_142.0eV.inp.out
Expecting 15 energy points.
Expecting 3 symmetries.
Scanning CrossSection segments.
Expecting 4 CrossSection segments.
Found 4 CrossSection segments (sets of results).
Processed 4 sets of CrossSection file segments, (0 blank)

*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb24_E2G/XeF2_highRes_wf.orb24_E2G_E154.0_10.0_294.0eV.inp.out
Expecting 15 energy points.
Expecting 3 symmetries.
Scanning CrossSection segments.
Expecting 4 CrossSection segments.
Found 4 CrossSection segments (sets of results).
Processed 4 sets of CrossSection file segments, (0 blank)

*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb24_E2G/XeF2_highRes_wf.orb24_E2G_E1.0_10.0_141.0eV.inp.out
Expecting 15 energy points.
Expecting 3 symmetries.
Scanning CrossSection segments.
Expecting 4 CrossSection segments.
Found 4 CrossSection segments (sets of results).
Processed 4 sets of CrossSection file segments, (0 blank)

*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb24_E2G/XeF2_highRes_wf.orb24_E2G_E151.0_10.0_291.0eV.inp.out
Expecting 15 energy points.
Expecting 3 symmetries.
Scanning CrossSection segments.
Expecting 4 CrossSection segments.
Found 4 CrossSection segments (sets of results).
Processed 4 sets of CrossSection file segments, (0 blank)

*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb24_E2G/XeF2_highRes_wf.orb24_E2G_E158.0_10.0_298.0eV.inp.out
Expecting 15 energy points.
Expecting 3 symmetries.
Scanning CrossSection segments.
Expecting 4 CrossSection segments.
Found 4 CrossSection segments (sets of results).
Processed 4 sets of CrossSection file segments, (0 blank)

*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb24_E2G/XeF2_highRes_wf.orb24_E2G_E8.0_10.0_148.0eV.inp.out
Expecting 15 energy points.
Expecting 3 symmetries.
Scanning CrossSection segments.
Expecting 4 CrossSection segments.
Found 4 CrossSection segments (sets of results).
Processed 4 sets of CrossSection file segments, (0 blank)

*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb24_E2G/XeF2_highRes_wf.orb24_E2G_E7.0_10.0_147.0eV.inp.out
Expecting 15 energy points.
Expecting 3 symmetries.
Scanning CrossSection segments.
Expecting 4 CrossSection segments.
Found 4 CrossSection segments (sets of results).
Processed 4 sets of CrossSection file segments, (0 blank)

*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb24_E2G/XeF2_highRes_wf.orb24_E2G_E156.0_10.0_296.0eV.inp.out
Expecting 15 energy points.
Expecting 3 symmetries.
Scanning CrossSection segments.
Expecting 4 CrossSection segments.
Found 4 CrossSection segments (sets of results).
Processed 4 sets of CrossSection file segments, (0 blank)

*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb24_E2G/XeF2_highRes_wf.orb24_E2G_E9.0_10.0_149.0eV.inp.out
Expecting 15 energy points.
Expecting 3 symmetries.
Scanning CrossSection segments.
Expecting 4 CrossSection segments.
Found 4 CrossSection segments (sets of results).
Processed 4 sets of CrossSection file segments, (0 blank)

*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb24_E2G/XeF2_highRes_wf.orb24_E2G_E3.0_10.0_143.0eV.inp.out
Expecting 15 energy points.
Expecting 3 symmetries.
Scanning CrossSection segments.
Expecting 4 CrossSection segments.
Found 4 CrossSection segments (sets of results).
Processed 4 sets of CrossSection file segments, (0 blank)

*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb24_E2G/XeF2_highRes_wf.orb24_E2G_E10.0_10.0_150.0eV.inp.out
Expecting 15 energy points.
Expecting 3 symmetries.
Scanning CrossSection segments.
Expecting 4 CrossSection segments.
Found 4 CrossSection segments (sets of results).
Processed 4 sets of CrossSection file segments, (0 blank)

*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb24_E2G/XeF2_highRes_wf.orb24_E2G_E4.0_10.0_144.0eV.inp.out
Expecting 15 energy points.
Expecting 3 symmetries.
Scanning CrossSection segments.
Expecting 4 CrossSection segments.
Found 4 CrossSection segments (sets of results).
Processed 4 sets of CrossSection file segments, (0 blank)

*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb24_E2G/XeF2_highRes_wf.orb24_E2G_E157.0_10.0_297.0eV.inp.out
Expecting 15 energy points.
Expecting 3 symmetries.
Scanning CrossSection segments.
Expecting 4 CrossSection segments.
Found 4 CrossSection segments (sets of results).
Processed 4 sets of CrossSection file segments, (0 blank)

*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb24_E2G/XeF2_highRes_wf.orb24_E2G_E5.0_10.0_145.0eV.inp.out
Expecting 15 energy points.
Expecting 3 symmetries.
Scanning CrossSection segments.
Expecting 4 CrossSection segments.
Found 4 CrossSection segments (sets of results).
Processed 4 sets of CrossSection file segments, (0 blank)

*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb24_E2G/XeF2_highRes_wf.orb24_E2G_E160.0_10.0_300.0eV.inp.out
Expecting 15 energy points.
Expecting 3 symmetries.
Scanning CrossSection segments.
Expecting 4 CrossSection segments.
Found 4 CrossSection segments (sets of results).
Processed 4 sets of CrossSection file segments, (0 blank)

*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb24_E2G/XeF2_highRes_wf.orb24_E2G_E6.0_10.0_146.0eV.inp.out
Expecting 15 energy points.
Expecting 3 symmetries.
Scanning CrossSection segments.
Expecting 4 CrossSection segments.
Found 4 CrossSection segments (sets of results).
Processed 4 sets of CrossSection file segments, (0 blank)

*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb24_E2G/XeF2_highRes_wf.orb24_E2G_E155.0_10.0_295.0eV.inp.out
Expecting 15 energy points.
Expecting 3 symmetries.
Scanning CrossSection segments.
Expecting 4 CrossSection segments.
Found 4 CrossSection segments (sets of results).
Processed 4 sets of CrossSection file segments, (0 blank)

*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb24_E2G/XeF2_highRes_wf.orb24_E2G_E152.0_10.0_292.0eV.inp.out
Expecting 15 energy points.
Expecting 3 symmetries.
Scanning CrossSection segments.
Expecting 4 CrossSection segments.
Found 4 CrossSection segments (sets of results).
Processed 4 sets of CrossSection file segments, (0 blank)
*** ePSproc readMatEle(): scanning files for DumpIdy segments.

*** Scanning dir
/home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb24_E2G
Found 20 .out file(s)


*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb24_E2G/XeF2_highRes_wf.orb24_E2G_E159.0_10.0_299.0eV.inp.out
Expecting 15 energy points.
Expecting 3 symmetries.
Scanning CrossSection segments.
Expecting 45 DumpIdy segments.
Found 45 dumpIdy segments (sets of matrix elements).

Processing segments to Xarrays...
Processed 45 sets of DumpIdy file segments, (0 blank)

*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb24_E2G/XeF2_highRes_wf.orb24_E2G_E153.0_10.0_293.0eV.inp.out
Expecting 15 energy points.
Expecting 3 symmetries.
Scanning CrossSection segments.
Expecting 45 DumpIdy segments.
Found 45 dumpIdy segments (sets of matrix elements).

Processing segments to Xarrays...
Processed 45 sets of DumpIdy file segments, (0 blank)

*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb24_E2G/XeF2_highRes_wf.orb24_E2G_E2.0_10.0_142.0eV.inp.out
Expecting 15 energy points.
Expecting 3 symmetries.
Scanning CrossSection segments.
Expecting 45 DumpIdy segments.
Found 45 dumpIdy segments (sets of matrix elements).

Processing segments to Xarrays...
Processed 45 sets of DumpIdy file segments, (0 blank)

*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb24_E2G/XeF2_highRes_wf.orb24_E2G_E154.0_10.0_294.0eV.inp.out
Expecting 15 energy points.
Expecting 3 symmetries.
Scanning CrossSection segments.
Expecting 45 DumpIdy segments.
Found 45 dumpIdy segments (sets of matrix elements).

Processing segments to Xarrays...
Processed 45 sets of DumpIdy file segments, (0 blank)

*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb24_E2G/XeF2_highRes_wf.orb24_E2G_E1.0_10.0_141.0eV.inp.out
Expecting 15 energy points.
Expecting 3 symmetries.
Scanning CrossSection segments.
Expecting 45 DumpIdy segments.
Found 45 dumpIdy segments (sets of matrix elements).

Processing segments to Xarrays...
Processed 45 sets of DumpIdy file segments, (0 blank)

*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb24_E2G/XeF2_highRes_wf.orb24_E2G_E151.0_10.0_291.0eV.inp.out
Expecting 15 energy points.
Expecting 3 symmetries.
Scanning CrossSection segments.
Expecting 45 DumpIdy segments.
Found 45 dumpIdy segments (sets of matrix elements).

Processing segments to Xarrays...
Processed 45 sets of DumpIdy file segments, (0 blank)

*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb24_E2G/XeF2_highRes_wf.orb24_E2G_E158.0_10.0_298.0eV.inp.out
Expecting 15 energy points.
Expecting 3 symmetries.
Scanning CrossSection segments.
Expecting 45 DumpIdy segments.
Found 45 dumpIdy segments (sets of matrix elements).

Processing segments to Xarrays...
Processed 45 sets of DumpIdy file segments, (0 blank)

*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb24_E2G/XeF2_highRes_wf.orb24_E2G_E8.0_10.0_148.0eV.inp.out
Expecting 15 energy points.
Expecting 3 symmetries.
Scanning CrossSection segments.
Expecting 45 DumpIdy segments.
Found 45 dumpIdy segments (sets of matrix elements).

Processing segments to Xarrays...
Processed 45 sets of DumpIdy file segments, (0 blank)

*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb24_E2G/XeF2_highRes_wf.orb24_E2G_E7.0_10.0_147.0eV.inp.out
Expecting 15 energy points.
Expecting 3 symmetries.
Scanning CrossSection segments.
Expecting 45 DumpIdy segments.
Found 45 dumpIdy segments (sets of matrix elements).

Processing segments to Xarrays...
Processed 45 sets of DumpIdy file segments, (0 blank)

*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb24_E2G/XeF2_highRes_wf.orb24_E2G_E156.0_10.0_296.0eV.inp.out
Expecting 15 energy points.
Expecting 3 symmetries.
Scanning CrossSection segments.
Expecting 45 DumpIdy segments.
Found 45 dumpIdy segments (sets of matrix elements).

Processing segments to Xarrays...
Processed 45 sets of DumpIdy file segments, (0 blank)

*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb24_E2G/XeF2_highRes_wf.orb24_E2G_E9.0_10.0_149.0eV.inp.out
Expecting 15 energy points.
Expecting 3 symmetries.
Scanning CrossSection segments.
Expecting 45 DumpIdy segments.
Found 45 dumpIdy segments (sets of matrix elements).

Processing segments to Xarrays...
Processed 45 sets of DumpIdy file segments, (0 blank)

*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb24_E2G/XeF2_highRes_wf.orb24_E2G_E3.0_10.0_143.0eV.inp.out
Expecting 15 energy points.
Expecting 3 symmetries.
Scanning CrossSection segments.
Expecting 45 DumpIdy segments.
Found 45 dumpIdy segments (sets of matrix elements).

Processing segments to Xarrays...
Processed 45 sets of DumpIdy file segments, (0 blank)

*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb24_E2G/XeF2_highRes_wf.orb24_E2G_E10.0_10.0_150.0eV.inp.out
Expecting 15 energy points.
Expecting 3 symmetries.
Scanning CrossSection segments.
Expecting 45 DumpIdy segments.
Found 45 dumpIdy segments (sets of matrix elements).

Processing segments to Xarrays...
Processed 45 sets of DumpIdy file segments, (0 blank)

*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb24_E2G/XeF2_highRes_wf.orb24_E2G_E4.0_10.0_144.0eV.inp.out
Expecting 15 energy points.
Expecting 3 symmetries.
Scanning CrossSection segments.
Expecting 45 DumpIdy segments.
Found 45 dumpIdy segments (sets of matrix elements).

Processing segments to Xarrays...
Processed 45 sets of DumpIdy file segments, (0 blank)

*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb24_E2G/XeF2_highRes_wf.orb24_E2G_E157.0_10.0_297.0eV.inp.out
Expecting 15 energy points.
Expecting 3 symmetries.
Scanning CrossSection segments.
Expecting 45 DumpIdy segments.
Found 45 dumpIdy segments (sets of matrix elements).

Processing segments to Xarrays...
Processed 45 sets of DumpIdy file segments, (0 blank)

*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb24_E2G/XeF2_highRes_wf.orb24_E2G_E5.0_10.0_145.0eV.inp.out
Expecting 15 energy points.
Expecting 3 symmetries.
Scanning CrossSection segments.
Expecting 45 DumpIdy segments.
Found 45 dumpIdy segments (sets of matrix elements).

Processing segments to Xarrays...
Processed 45 sets of DumpIdy file segments, (0 blank)

*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb24_E2G/XeF2_highRes_wf.orb24_E2G_E160.0_10.0_300.0eV.inp.out
Expecting 15 energy points.
Expecting 3 symmetries.
Scanning CrossSection segments.
Expecting 45 DumpIdy segments.
Found 45 dumpIdy segments (sets of matrix elements).

Processing segments to Xarrays...
Processed 45 sets of DumpIdy file segments, (0 blank)

*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb24_E2G/XeF2_highRes_wf.orb24_E2G_E6.0_10.0_146.0eV.inp.out
Expecting 15 energy points.
Expecting 3 symmetries.
Scanning CrossSection segments.
Expecting 45 DumpIdy segments.
Found 45 dumpIdy segments (sets of matrix elements).

Processing segments to Xarrays...
Processed 45 sets of DumpIdy file segments, (0 blank)

*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb24_E2G/XeF2_highRes_wf.orb24_E2G_E155.0_10.0_295.0eV.inp.out
Expecting 15 energy points.
Expecting 3 symmetries.
Scanning CrossSection segments.
Expecting 45 DumpIdy segments.
Found 45 dumpIdy segments (sets of matrix elements).

Processing segments to Xarrays...
Processed 45 sets of DumpIdy file segments, (0 blank)

*** Reading ePS output file:  /home/paul/ePS_stuff/XeF2_2020/XeF2_highRes_wf/orb24_E2G/XeF2_highRes_wf.orb24_E2G_E152.0_10.0_292.0eV.inp.out
Expecting 15 energy points.
Expecting 3 symmetries.
Scanning CrossSection segments.
Expecting 45 DumpIdy segments.
Found 45 dumpIdy segments (sets of matrix elements).

Processing segments to Xarrays...
Processed 45 sets of DumpIdy file segments, (0 blank)
*** Job info from file header.

 ePS XeF2_2020, batch XeF2_highRes_wf, orbital orb24_E2G
 XeF2 wavefn run, orb 24/25 ionization (Xe 4d, E2G/DG), sph grid. Inputs based on original 2019 calcs, now with chunking for higher E resolution.
 E=159.0:10.0:299.0 (15 points)


*** Found orbitals
1   1 Ene =   -1276.2548 Spin =Alpha Occup =   2.000000
2   2 Ene =    -202.4761 Spin =Alpha Occup =   2.000000
3   3 Ene =    -181.5792 Spin =Alpha Occup =   2.000000
4   4 Ene =    -181.5770 Spin =Alpha Occup =   2.000000
5   5 Ene =    -181.5770 Spin =Alpha Occup =   2.000000
6   6 Ene =     -43.1198 Spin =Alpha Occup =   2.000000
7   7 Ene =     -36.1973 Spin =Alpha Occup =   2.000000
8   8 Ene =     -36.1881 Spin =Alpha Occup =   2.000000
9   9 Ene =     -36.1881 Spin =Alpha Occup =   2.000000
10  10 Ene =     -26.3038 Spin =Alpha Occup =   2.000000
11  11 Ene =     -26.3038 Spin =Alpha Occup =   2.000000
12  12 Ene =     -25.8711 Spin =Alpha Occup =   2.000000
13  13 Ene =     -25.8673 Spin =Alpha Occup =   2.000000
14  14 Ene =     -25.8673 Spin =Alpha Occup =   2.000000
15  15 Ene =     -25.8578 Spin =Alpha Occup =   2.000000
16  16 Ene =     -25.8578 Spin =Alpha Occup =   2.000000
17  17 Ene =      -8.5562 Spin =Alpha Occup =   2.000000
18  18 Ene =      -6.2727 Spin =Alpha Occup =   2.000000
19  19 Ene =      -6.2547 Spin =Alpha Occup =   2.000000
20  20 Ene =      -6.2547 Spin =Alpha Occup =   2.000000
21  21 Ene =      -2.8143 Spin =Alpha Occup =   2.000000
22  22 Ene =      -2.8032 Spin =Alpha Occup =   2.000000
23  23 Ene =      -2.8032 Spin =Alpha Occup =   2.000000
24  24 Ene =      -2.7810 Spin =Alpha Occup =   2.000000
25  25 Ene =      -2.7810 Spin =Alpha Occup =   2.000000
26  26 Ene =      -1.5681 Spin =Alpha Occup =   2.000000
27  27 Ene =      -1.5619 Spin =Alpha Occup =   2.000000
28  28 Ene =      -1.0877 Spin =Alpha Occup =   2.000000
29  29 Ene =      -0.7372 Spin =Alpha Occup =   2.000000
30  30 Ene =      -0.6738 Spin =Alpha Occup =   2.000000
31  31 Ene =      -0.6738 Spin =Alpha Occup =   2.000000
32  32 Ene =      -0.6426 Spin =Alpha Occup =   2.000000
33  33 Ene =      -0.6426 Spin =Alpha Occup =   2.000000
34  34 Ene =      -0.5518 Spin =Alpha Occup =   2.000000
35  35 Ene =      -0.4994 Spin =Alpha Occup =   2.000000
36  36 Ene =      -0.4994 Spin =Alpha Occup =   2.000000

*** Found atoms
Z = 54 ZS = 54 r =   0.0000000000   0.0000000000   0.0000000000
Z =  9 ZS =  9 r =   0.0000000000   0.0000000000  -1.9373220000
Z =  9 ZS =  9 r =   0.0000000000   0.0000000000   1.9373220000

Job details¶

[ ]:

# for key in dataSets:
#     ep.jobSummary(dataSets[key][0].attrs['jobInfo'], dataSets[key][0].attrs['molInfo']);

[13]:

# Set orbIPs, pulled manually from above (ugh, don't ask)
orbIPs = [-76.58, -76.27, -75.67]

[ ]:

# dataSets['orb21_A1G/'][0].swap_dims({'Eke':'Ehv'})   #['Ehv']
# dataSets['orb21_A1G/'][0].Ehv

[12]:

# Set Ehv scale - currently incorrectly set by 1st vertical IP (12.35eV)
for n, key in enumerate(dataSets):
#     dataSets[key][0]['Ehv'] -= (12.35 + orbIPs[n])
    dataSets[key]['XS'][0]['Ehv'] = dataSets[key]['XS'][0]['Ehv'] - (12.35 + orbIPs[n])
    dataSets[key]['matE'][0]['Ehv'] = dataSets[key]['matE'][0]['Ehv'] - (12.35 + orbIPs[n])

Plot ePS GetCro results - X-sections and Betas - Eke scale¶

[14]:

# Set plot range (Eke)
Erange = [50, 200]

[15]:

for key in dataSets:
    dataSets[key]['XS'][0].sel(XC='SIGMA', Eke=slice(Erange[0], Erange[1])).plot.line(x='Eke', col='Type')   # This works
#     dataSets[key][0].sel(XC='SIGMA', Type='L').plot.line(x='Ehv')  # This only shows final plot? Somehow not setting new fig object here.
#     dataSets[key][0].sel(XC='SIGMA', Type='L').swap_dims({'Eke':'Ehv'}).plot.line(x='Ehv')  # This only shows final plot?

../_images/XeF2-preliminary_XeF2_multi-orb_comparisons_270320-dist_17_0.png

../_images/XeF2-preliminary_XeF2_multi-orb_comparisons_270320-dist_17_1.png

../_images/XeF2-preliminary_XeF2_multi-orb_comparisons_270320-dist_17_2.png

[16]:

for key in dataSets:
    dataSets[key]['XS'][0].sel(XC='BETA', Eke=slice(Erange[0], Erange[1])).plot.line(x='Eke', col='Type')   # This works

../_images/XeF2-preliminary_XeF2_multi-orb_comparisons_270320-dist_18_0.png

../_images/XeF2-preliminary_XeF2_multi-orb_comparisons_270320-dist_18_1.png

../_images/XeF2-preliminary_XeF2_multi-orb_comparisons_270320-dist_18_2.png

Plot ePS GetCro results - X-sections and Betas - photon energy¶

[17]:

# Set plot range (Eke)
Erange = [50, 200]

[18]:

# Swap dims for plotting
# Shouldn't be necessary, but set as copy here since getting some inconsistent results with plots otherwise!
dataSetsHV = {}

for key in dataSets:
    dataSetsHV[key] = {}
    dataSetsHV[key]['XS'] = dataSets[key]['XS'][0].copy().swap_dims({'Eke':'Ehv'})
    dataSetsHV[key]['matE'] = dataSets[key]['matE'][0].copy().swap_dims({'Eke':'Ehv'})

[19]:

for key in dataSets:
    dataSetsHV[key]['XS'].sel(XC='SIGMA', Ehv=slice(Erange[0], Erange[1])).plot.line(x='Ehv', col='Type')   # This works
#     dataSets[key][0].swap_dims({'Eke':'Ehv'}).sel(XC='SIGMA', Ehv=slice(Erange[0], Erange[1])).plot.line(x='Ehv', col='Type')   # This works
#     dataSets[key][0].sel(XC='SIGMA', Type='L').plot.line(x='Ehv')  # This only shows final plot? Somehow not setting new fig object here.
#     dataSets[key][0].sel(XC='SIGMA', Type='L').swap_dims({'Eke':'Ehv'}).plot.line(x='Ehv')  # This only shows final plot?

../_images/XeF2-preliminary_XeF2_multi-orb_comparisons_270320-dist_22_0.png

../_images/XeF2-preliminary_XeF2_multi-orb_comparisons_270320-dist_22_1.png

../_images/XeF2-preliminary_XeF2_multi-orb_comparisons_270320-dist_22_2.png

[20]:

for key in dataSets:
    dataSetsHV[key]['XS'].sel(XC='BETA', Ehv=slice(Erange[0], Erange[1])).plot.line(x='Ehv', col='Type')   # This works

../_images/XeF2-preliminary_XeF2_multi-orb_comparisons_270320-dist_23_0.png

../_images/XeF2-preliminary_XeF2_multi-orb_comparisons_270320-dist_23_1.png

../_images/XeF2-preliminary_XeF2_multi-orb_comparisons_270320-dist_23_2.png

Comparison over orbs¶

[23]:

# Beta comparison plot over orbs
Erange = [50, 250]
lText = []
for n, key in enumerate(dataSets):
    dataSetsHV[key]['XS'].sel(XC='SIGMA', Type='L', Sym=('All','All'), Ehv=slice(Erange[0], Erange[1])).plot.line(x='Ehv')   # This works
    lText.append(dataSetsHV[key]['XS'].attrs['fileBase'].rsplit('/',maxsplit=1)[1])

plt.legend(lText)

[23]:

<matplotlib.legend.Legend at 0x7f071111ef90>

../_images/XeF2-preliminary_XeF2_multi-orb_comparisons_270320-dist_25_1.png

[24]:

# Beta comparison plot over orbs
Erange = [50, 250]
lText = []
for n, key in enumerate(dataSets):
    dataSetsHV[key]['XS'].sel(XC='BETA', Type='L', Sym=('All','All'), Ehv=slice(Erange[0], Erange[1])).plot.line(x='Ehv')   # This works
    lText.append(dataSetsHV[key]['XS'].attrs['fileBase'].rsplit('/',maxsplit=1)[1])

plt.legend(lText)

[24]:

<matplotlib.legend.Legend at 0x7f071063e550>

../_images/XeF2-preliminary_XeF2_multi-orb_comparisons_270320-dist_26_1.png

Comparison with expt.¶

[29]:

import numpy as np

[57]:

# Load experimental data
dataPathExpt = Path(workingDir[0]).parent / 'SOLEIL_data_2020'
dataFiles = !dir {dataPathExpt}

# hv, pi1/2 (4d3/2), delta3/2 (4d3/2), sigma1/2 (4d5/2), pi3/2 (4d5/2), delta5/2 (4d5/2), atomic Xe 4d3/2 and atomic Xe 4d5/2
stateLabels = ['\pi1/2 (4d3/2)', '\delta3/2 (4d3/2)', '\sigma1/2 (4d5/2)', '\pi3/2 (4d5/2)', '\delta5/2 (4d5/2)', 'atomic Xe 4d3/2', 'atomic Xe 4d5/2']

dataExpt = []
for item in dataFiles:
    dataIn = np.loadtxt(dataPathExpt/item)

    # Convert to Xarray
    dataXr = xr.DataArray(dataIn[:,1:], dims=('Ehv','State'), coords={'Ehv':dataIn[:,0], 'State':stateLabels[0:dataIn.shape[1]-1]})
    dataXr.attrs['dataPath'] = dataPathExpt
    dataXr.attrs['dataFile'] = item
    dataExpt.append(dataXr)

[68]:

# Quick plot
for item in dataExpt:
    plt.figure()
    item.plot.line(x='Ehv', marker='o', ls=':')

../_images/XeF2-preliminary_XeF2_multi-orb_comparisons_270320-dist_30_0.png

../_images/XeF2-preliminary_XeF2_multi-orb_comparisons_270320-dist_30_1.png

[97]:

# Compare with computational results
Eshift = 0

# Set shared cmap - not sure this is possible with Xarray.plot.line()?
# from matplotlib import cm
# cmap = cm.get_cmap('viridis', 3)

# Beta comparison plot over orbs
Erange = [50, 250]
lText = []
for n, key in enumerate(dataSets):
    dataPlot = dataSetsHV[key]['XS'].copy()
    dataPlot['Ehv'] += Eshift
    dataPlot.sel(XC='BETA', Type='L', Sym=('All','All'), Ehv=slice(Erange[0], Erange[1])).plot.line(x='Ehv')   # This works
    lText.append(dataSetsHV[key]['XS'].attrs['fileBase'].rsplit('/',maxsplit=1)[1])

# Add expt data
# plt.figure()
dataExpt[0][:,2:].plot.line(x='Ehv', marker='o', ls=':')
lText.extend(dataExpt[0].State.data[2:])

# Set legend
plt.legend(lText)

[97]:

<matplotlib.legend.Legend at 0x7f0706ef97d0>

../_images/XeF2-preliminary_XeF2_multi-orb_comparisons_270320-dist_31_1.png

[96]:

# Compare with computational results
Eshift = 9

# Set shared cmap - not sure this is possible with Xarray.plot.line()?
# from matplotlib import cm
# cmap = cm.get_cmap('viridis', 3)

# Beta comparison plot over orbs
Erange = [50, 250]
lText = []
for n, key in enumerate(dataSets):
    dataPlot = dataSetsHV[key]['XS'].copy()
    dataPlot['Ehv'] += Eshift
    dataPlot.sel(XC='BETA', Type='L', Sym=('All','All'), Ehv=slice(Erange[0], Erange[1])).plot.line(x='Ehv')   # This works
    lText.append(dataSetsHV[key]['XS'].attrs['fileBase'].rsplit('/',maxsplit=1)[1])

# Add expt data
# plt.figure()
dataExpt[0][:,2:].plot.line(x='Ehv', marker='o', ls=':')
lText.extend(dataExpt[0].State.data[2:])

# Set legend
plt.legend(lText)

[96]:

<matplotlib.legend.Legend at 0x7f0710134e50>

../_images/XeF2-preliminary_XeF2_multi-orb_comparisons_270320-dist_32_1.png

Matrix elements¶

[25]:

for key in dataSets:
#     dataSetsHV[key].sel(XC='BETA', Ehv=slice(Erange[0], Erange[1])).plot.line(x='Ehv', col='Type')   # This works

#     # Plot matrix elements using Xarray functionality
#     daPlot = dataSet[0].sum('mu').sum('Sym').sel({'Type':'L'}).squeeze()
#     daPlot.pipe(np.abs).plot.line(x='Eke')

    # Set sq = True to squeeze on singleton dimensions
#     ep.matEleSelector(dataSetsHV[key]['matE'].sum('mu'), thres=1e-2, sq = True, dims = 'Ehv').plot.line(x='Ehv', col='Sym', row='Type')
#     ep.matEleSelector(dataSetsHV[key]['matE'].sum('mu').sum('Sym'), thres=1e-2, sq = True, dims = 'Ehv').plot.line(x='Ehv', row='Type')

#     daPlot = dataSetsHV[key]['matE'].sum('mu').sum('Sym').sel({'Type':'L'}).squeeze()
    plt.figure()  # Force new figure!
    daPlot = ep.matEleSelector(dataSetsHV[key]['matE'].sum('mu').sum('Sym').sum('it'), inds = {'Type':'L'}, thres=1, sq = True, dims = 'Ehv')
#     daPlot.pipe(np.abs).plot.line(x='Ehv')
    daPlot.unstack('LM').sum('m').pipe(np.abs).plot.line(x='Ehv')

../_images/XeF2-preliminary_XeF2_multi-orb_comparisons_270320-dist_34_0.png

../_images/XeF2-preliminary_XeF2_multi-orb_comparisons_270320-dist_34_1.png

../_images/XeF2-preliminary_XeF2_multi-orb_comparisons_270320-dist_34_2.png

[26]:

# With lmPlot
thres = 0.1

# Plot for each fie
for key in dataSets:
    # Plot with sensible defaults - all dims with lmPlot()

    # Plot only values > theshold
    plt.figure()  # Force new figure.
    daPlot, daPlotpd, legendList, gFig = ep.lmPlot(dataSetsHV[key]['matE'], xDim='Ehv', selDims={'Type':'L'}, thres = thres, thresType = 'pc', figsize = (15,10))

    # Plot phases, with unwrap
#     daPlot, daPlotpd, legendList, gFig = ep.lmPlot(dataSetsHV[key]['matE'], thres = thres, thresType = 'pc', figsize = (15,10), pType='phaseUW')

/home/paul/anaconda3/envs/ePSproc-v1.2/lib/python3.7/site-packages/xarray/core/nputils.py:215: RuntimeWarning: All-NaN slice encountered
  result = getattr(npmodule, name)(values, axis=axis, **kwargs)

Plotting data XeF2_highRes_wf.orb21_A1G_E3.0_10.0_143.0eV.inp.out, pType=a, thres=4.249411791226519, with Seaborn

/home/paul/anaconda3/envs/ePSproc-v1.2/lib/python3.7/site-packages/xarray/core/nputils.py:215: RuntimeWarning: All-NaN slice encountered
  result = getattr(npmodule, name)(values, axis=axis, **kwargs)

Plotting data XeF2_highRes_wf.orb22_E1G_E151.0_10.0_291.0eV.inp.out, pType=a, thres=2.828909780457982, with Seaborn

/home/paul/anaconda3/envs/ePSproc-v1.2/lib/python3.7/site-packages/xarray/core/nputils.py:215: RuntimeWarning: All-NaN slice encountered
  result = getattr(npmodule, name)(values, axis=axis, **kwargs)

Plotting data XeF2_highRes_wf.orb24_E2G_E159.0_10.0_299.0eV.inp.out, pType=a, thres=2.4653963431578423, with Seaborn

<Figure size 720x480 with 0 Axes>

../_images/XeF2-preliminary_XeF2_multi-orb_comparisons_270320-dist_35_7.png

<Figure size 640x480 with 0 Axes>

../_images/XeF2-preliminary_XeF2_multi-orb_comparisons_270320-dist_35_9.png

<Figure size 640x480 with 0 Axes>

../_images/XeF2-preliminary_XeF2_multi-orb_comparisons_270320-dist_35_11.png

[ ]:

dir(gFig)

[ ]:

dir(gFig.ax_heatmap)

[ ]:

gFig.get(ylabel)

[ ]:

g = ep.snsMatMod.clustermap(daPlotpd,
          # cmap="vlag", center = 0,
          # Turn off the clustering
          row_cluster=False, col_cluster=False,
          # Add colored class labels
#           row_colors=colors, col_colors=None, # )  # ,
          # Make the plot look better when many rows/cols
          # NOTE on ticklabels - pass true/false, auto, int or list for more control.
          linewidths=0, xticklabels="auto", yticklabels=False)
          # Some other additional, optional, args...
#           figsize = figsize, cmap = cmap)

[ ]:

daPlot

[ ]:

ep.matEleSelector(dataSetsHV[key]['matE'], thres=1e-2, sq = True, dims = 'Ehv').sum('mu')

[27]:

%load_ext version_information

[98]:

%version_information epsproc, xarray

[98]:

Software	Version
Python	3.7.6 64bit [GCC 7.3.0]
IPython	7.12.0
OS	Linux 4.15.0 66 generic x86_64 with debian stretch sid
epsproc	1.2.4
xarray	0.15.0
Tue Mar 31 15:37:29 2020 EDT

[ ]: