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()Arrow3DBLMdimList()BLMplot()EDCSFileParse()EDCSSegParse()EDCSSegsParseX()EPR()EfieldEfield.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()