Commands Defined

AddData
Add data to the common data file (fort.95) up to the eoi line.
AddDataRec
Add one record of data to the common data file.
Convert
Get orbital information from a Quantum Chemistry output.
CpScatFilesIn
Copy into the work directory all files needed to run the scattering programs (not the SetUp.com script which must still be run before CpScatFilesIn and the scattering program will work).
CpScatFilesOut
Copy all the files needed to run the scattering programs to another directory from the working directory. The user must make sure that the new directory already exists.
DipoleOp
Compute the dipole operator onto an orbital.
DoLocExchg
Compute the local exchage potential using one of the three forms: fege, sce, or msce.
ExpOrb
Generate grids and expand orbitals.
GenFormPhIon
Generate potential formulas for photoioniztion.
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.
GetDPot
Compute adibatic local potentials.
GetPot
Calculate electron density, static potential, and V_(CP) potential.
PhIon
Calculate photionization dipole matrix elements.
PhIonM
Calculate photionization dipole matrix elements for a list of photoelectron energies in parallel. $SaveItStem must be explicitly defined with full path name to save results for subsequent job steps.
PhIonN
Calculate photionization dipole matrix elements for a sequence of photoelectron energies in parallel. $SaveItStem must be explicitly defined with full path name to save results for subsequent job steps.
RdbInt
Compute eigenphase sums for scattering from the local potential computed using GetDPot.
ResSearch
Search the complex plane to find poles of the S matrix, which correspond to scattering resonances.
ResWvFun
compute the wave function at a single energy.
ResWvFunR
compute the radial wave functions at a certain energy.
RmData
clear out the common data file (fort.95).
RmDataRec
remove one data record from the data file.
Scat
do electron scattering calculation.
ScatM
do electron scattering calculation at a list of energies in parallel. $SaveItStem must be explicitly defined with full path name to save results for subsequent job steps.
ScatN
do electron scattering calculation at a sequence of energies in parallel. $SaveItStem must be explicitly defined with full path name to save results for subsequent job steps.
ScatPos
do positron scattering calculation.

Environment variables used

wrkdir
optional, if present then create directory TMPDIRSHR/wrkdir and change directory to that location, otherwise just use TMPDIRSHR
TMPDIRSHR
main directory for scratch files, this must be on a shared filesystem in a cluster
TMPDIR
scratch directory which is local to each cluster computer
HOSTNAME
name of the host machine
MACH
Machine type
NPROCS
optional, number of processes to split the job into at various points in the, if not defined, then use NPROCS = 1
CLUSTER
optional, list of nodes to use separated by colons, if present then it is also used to define NPROCS
ver
version of the program
pds
directory with the FORTRAN source files (~/polyangd/src/)
pdsp
this is an optional environment variable, if it is defined then the compiling script (comp.job) looks in this directory for the parameter file (ang$ver.par). If this varaible is not defined then comp.job uses the parameter file in $pds
pdsa
this is an optional environment variable, if it is defined then this is where comp.job looks for the source file that is being compiled. If this variable is not defined then comp.job assumes that the source file in in $pds
pdc
directory with the standard scripts (~/polyangd/com/)
pdt
directory with the test files (~/polyangd/tests/)
pdd
directory with the precalculated blm files (~/polyangd/dat/)
pdm
directory with the HTML files for the manual (~/polyangd/manual)
pde
directory stem of the executables, the executables are put in $pde/ver$ver
SaveItStem
Directory and first part of filename to store results from scatstab (if the variable is defined), make sure that the directory already exists. The directory path must be the full explicit path name.

results go to (using cat >>) SaveItStem[Sequence].kmat for K-matrix calculations (Scat)

results go to (using cat >>) SaveItStem[Sequence].idy for photoionizaion calculation (PhIon)

csh aliases needed

psx
must give a list of current processes with the process ID in the first column