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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?
[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
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?
[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
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>
[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>
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=':')
[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>
[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>
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')
[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>
<Figure size 640x480 with 0 Axes>
<Figure size 640x480 with 0 Axes>
[ ]:
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 |
[ ]: