Commands Defined

CatFiles

Combine list of files

DumpRecords

Print out all of the input records.

DumpDataRecords

Print out the current data records.

DumpIdy

Dump photoionization matrix elements (dynamical coefficients) in their raw form.

DumpOrb

Dump the LCAO expansion coeffcieints for a given orbital.

Convert

Get orbital information from a Quantum Chemistry output.

DipoleOp

Compute the dipole operator onto an orbital.

GetDPot,GetDPotPos

Compute adiabatic potential for resonance search.

EDCS

Compute the differential cross section for elastic scattering (no dipole correction)

Exit

Exit ePolyScat.

ExpOrb

Generate grids and expand orbitals.

FileName

Specify files on the master node for various output data.

FindQ

Determine normal coordinates for the specified geometry.

GenFormPhIon

Generate potential formulas for photoioniztion.

GeomNormMode, GeomNormModeN

Generate geometries for different values of the normal modes.

GetBlms

Compute or find the correct b_{lm}s.

GetCro

Compute photoionization cross sections from output of scatstab or from a file of dynamical
coefficients.

GetPot

Calculate electron density, static potential, and V_{(CP)} potential.

MatrixElementsCollect MatrixElementsCombine

Reads in scattering matrix elements from external files and puts into an internal data structure

OrientCro

Compute photoionization cross sections for an oriented, i. e. fixed in space molecule
from output of scatstab or from a file of dynamical
coefficients.

PhIon, PhIonN

Calculate photionization dipole matrix elements.

PrintFlag

Control the amount of output.

ReadBlms

Read b_{lm} and geometry data from a file.

ResSearch

Search the complex plane to find poles of the S matrix, which
correspond to scattering resonances.

ResWvFun

Compute wave function at resonance energies found using the ResSearch command

RmDataRecord

remove one data record from the data file.

SaveBlms

Save b_{lm} and geometry data to a file.

Scat, ScatN

do electron scattering calculation

ScatPos, ScatPosN

do positron scattering calculation

SymNormMode

Compute symmetry adapted normal modes.

TotalCrossSection

Compute the total and partial cross secions.

VibAve

Average matrix elements over a vibration

VibAveN

Average matrix elements over vibrations of more than one dimension

VibAveNI

Average matrix elements over vibrations of more than one dimension
fitting each matrix element seperately

ViewOrb

Write out orbital or resonance wave function