Welcome to ePSproc
A post-processing suite for ePolyScat calculations, and general tool for photoionzation calculations.
Intro:
Installation:
Class demos:
Function demos:
Datastructures & IO:
Advanced/Special Topics:
Test Notebooks:
Method Development:
- Method development for geometric functions
- Method development for geometric functions pt 2: \(\beta\) parameters with geometric functions.
- Method development for geometric functions pt 3: \(\beta\) aligned-frame (AF) parameters with geometric functions.
- ePSproc LF/AF function verification & tests
- cclib + chemlab for orbital functions
- Density Matrices notes + demo (ePSproc + PEMtk dev.)
- Density Matrices
Function ref:
- epsproc package
- Subpackages
- Submodules
- epsproc.AFBLM module
- epsproc.IO module
- ePSproc IO functions.
EDCSFileParse()
EDCSSegParse()
EDCSSegsParseX()
dumpIdyFileParse()
dumpIdySegParse()
dumpIdySegsParseX()
fileParse()
getCroFileParse()
getCroSegParse()
getCroSegsParseX()
getFiles()
headerFileParse()
matEleGroupDim()
matEleGroupDimX()
matEleGroupDimXnested()
molInfoParse()
parseLineDigits()
readMatEle()
readOrb3D()
readOrbCoords()
readOrbData()
readOrbElements()
readOrbHeader()
readXarray()
scatEngFileParse()
symFileParse()
writeOrb3Dvtk()
writeXarray()
- epsproc.MFBLM module
- epsproc.MFPAD module
- epsproc.basicPlotters module
- epsproc.sphCalc module
- epsproc.sphPlot module
- Module contents
ADMdimList()
AFBLMCalcLoop()
Arrow3D
BLMdimList()
BLMplot()
EDCSFileParse()
EDCSSegParse()
EDCSSegsParseX()
EPR()
Efield
Efield.ECalc()
Efield.EFFT()
Efield.EiFFT()
Efield.FWHMGau()
Efield.Gau()
Efield.calcSpectrogram()
Efield.chirp()
Efield.fConv()
Efield.finst()
Efield.phaseMask()
Efield.plot()
Efield.plotSpectrogram()
Efield.plotSpectrogramHV()
Efield.printDef()
Efield.removePhase()
Efield.setEf()
Efield.setPhase()
Efield.toXarrayDS()
MFBLMCalcLoop()
MFproj()
TKQarrayRot()
TKQarrayRotX()
Wigner3jCached()
Wigner3jQNs()
Wigner_D_element_Cached()
afblm()
afblmXprod()
arraySort2D()
betaTerm()
blmXarray()
conv_ev_atm()
conv_ev_nm()
dataGroupSel()
dataTypesList()
deltaLMKQS()
dumpIdyFileParse()
dumpIdySegParse()
dumpIdySegsParseX()
eulerDimList()
fileParse()
genKQSterms()
genKQStermsFromTensors()
genLM()
genllL()
genllLList()
genllpMatE()
getCroFileParse()
getCroSegParse()
getCroSegsParseX()
getFiles()
headerFileParse()
jobSummary()
lmPlot()
lmSymSummary()
matEdimList()
matEleGroupDim()
matEleGroupDimX()
matEleGroupDimXnested()
matEleSelector()
mfblm()
mfblmEuler()
mfblmXprod()
mfpad()
molInfoParse()
molPlot()
multiDimXrToPD()
parseLineDigits()
plotTypeSelector()
readMatEle()
readOrb3D()
readOrbCoords()
readOrbData()
readOrbElements()
readOrbHeader()
readXarray()
remapllpL()
scatEngFileParse()
selQNsRow()
setADMs()
setPhaseConventions()
setPolGeoms()
sphCalc()
sphFromBLMPlot()
sphPlotHV()
sphPlotMPL()
sphPlotPL()
sphSumPlotX()
sphToCart()
stringRepMap()
symFileParse()
symListGen()
w3jTable()
w3jguVecCPU()
w3jprange()
wDcalc()
writeOrb3Dvtk()
writeXarray()