OCS orbs 8 - 11 ePS results processing + AF-BLMs¶
11/06/21 PH
Quick look at initial ePS results for orbs 8 - 11, 1eV step size, LF and AF results.
TODO:
- Fix orb numering issue! (See note below.)
- AF normalisation not correct here, due to doubly-degenerate state? Summing over 'it' not working correctly either, needs a debug (or missing some settings...?).
For methods: https://epsproc.readthedocs.io/en/dev/demos/ePSproc_class_demo_161020.html
Setup¶
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!hostname
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!conda env list
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import sys
import os
from pathlib import Path
import numpy as np
# import epsproc as ep
import xarray as xr
import matplotlib.pyplot as plt
from datetime import datetime as dt
timeString = dt.now()
import epsproc as ep
# Plotters
from epsproc.plot import hvPlotters
# Multijob class dev code
from epsproc.classes.multiJob import ePSmultiJob
hvPlotters.setPlotters(width = 700, snsStyle='whitegrid')
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# For class, above settings don't take, not sure why, something to do with namespaces/calling sequence?
# Overriding snsStyle does work however... although NOT CONSISTENTLY????
# AH, looks like ordering matters - set_style LAST (.set seems to override)
import seaborn as sns
sns.set(rc={'figure.figsize':(10,6)}) # Set figure size in inches
sns.set_context("paper")
sns.set_style("whitegrid") # Set plot style
sns.set_palette("Paired") # Set colour mapping
# Try direct fig type setting for PDF output figs
from IPython.display import set_matplotlib_formats
# set_matplotlib_formats('png', 'pdf')
set_matplotlib_formats('svg', 'pdf')
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# xr.set_options(display_style='html')
Load data¶
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# # Scan for subdirs, based on existing routine in getFiles()
fileBase = Path('/home/paul/ePS/OCS/OCS_survey') # Data dir on Stimpy
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# TODO: fix orb label here, currently relies on (different) fixed format
data = ePSmultiJob(fileBase, verbose = 0)
data.scanFiles()
data.jobsSummary()
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# Fix labels for plots
for key in data.data.keys():
data.data[key]['jobNotes']['orbLabel'] = key
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System properties¶
Note orbital numbering in table below:
Orbis Gamess file output orbital numbering, but energy but not grouped by degeneracy.OrbGrpis grouped numbering by degeneracy, also used by ePolyScat, and will be used for labels etc. below.
BUT - file names are 0-indexed (oops), so give OrbGrp-1 here. Sorry.
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data.molSummary()
Plot cross-sections and betas¶
These are from ePolyScat's getCro function, and are LF (unaligned ensemble) results. This provides a good, if general, overview.
Overview (all symmetries, length gauge) vs. Eke¶
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# Comparitive plot over datasets (all symmetries only)
Etype = 'Eke' # Set for Eke or Ehv energy scale
pGauge = 'L'
# Erange=[0, 100] # Plot range (full range if not passed to function below)
# data.plotGetCroComp(pType='SIGMA', Etype = Etype, Erange = Erange, backend = 'hv')
data.plotGetCroComp(pType='SIGMA', pGauge = pGauge, Etype = Etype)
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# Comparative plot over datasets (all symmetries only)
data.plotGetCroComp(pType='BETA', Etype=Etype)
Overview (all symmetries, length gauge) vs. Ehv¶
Same results as above, Ehv scale.
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# Comparitive plot over datasets (all symmetries only)
Etype = 'Ehv' # Set for Eke or Ehv energy scale
pGauge = 'L'
# Erange=[0, 100] # Plot range (full range if not passed to function below)
# data.plotGetCroComp(pType='SIGMA', Etype = Etype, Erange = Erange, backend = 'hv')
data.plotGetCroComp(pType='SIGMA', pGauge = pGauge, Etype = Etype)
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# Comparative plot over datasets (all symmetries only)
data.plotGetCroComp(pType='BETA', Etype=Etype)
AF-$\beta_{LM}$¶
Current status: almost working, but issue with combining degenerate symmetry components.
Results correct for A1 cases, and relative values and trends should be correct for E1 symmetries.
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# Set ADMs for increasing alignment...
tPoints = 4
# inputADMs = np.asarray([[0,0,0, *np.ones(10)], [2,0,0, *np.linspace(0,1,tPoints)], [4,0,0, *np.linspace(0,0.5,tPoints)]])
inputADMs = [[0,0,0, *np.ones(tPoints)], [2,0,0, *np.linspace(0,1,tPoints)], [4,0,0, *np.linspace(0,0.5,tPoints)]]
ADMs = ep.setADMs(ADMs = inputADMs)
ep.lmPlot(ADMs, xDim='t');
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# Compute AFBLMs for aligned case
data.AFBLM(AKQS = ADMs, selDims = {'Type':'L'})
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data.padPlot(dataType='AFBLM', selDims = {'Labels':'z'}, pStyle='grid', reducePhi='sum', facetDims=['t', 'Eke'])
Note plot ordering above == file read order:
- Top: Orb 11 (HOMO)
- 2nd: Orb 9
- 3rd: Orb 10
- 4th: Orb 8
Top two are E1/P symmetries, bottom two A1/S.
Checks¶
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# Betas vs. Gauge
data.plotGetCro(pType='BETA', Etype=Etype)
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Versions¶
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# print(data.jobInfo['ePolyScat'][0])
# print('Run: ' + jobInfo['Starting'][0].split('at')[1])
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import scooby
scooby.Report(additional=['epsproc', 'xarray', 'jupyter'])
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# Check current Git commit for local ePSproc version
!git -C {Path(ep.__file__).parent} branch
!git -C {Path(ep.__file__).parent} log --format="%H" -n 1
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# Check current remote commits
!git ls-remote --heads git://github.com/phockett/ePSproc
Env¶
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!hostname
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!conda env list
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