Programs and Input
In directory /polyangd/src
Main program source files

adt.for

program to add data to the dataset.

anggct.for

compute angular grid, and radial cutoffs.

asypol.for

match asymptotic polarization potential to the shortrange correlation potential
to construct the V_(CP) potential.

cadcnv.for

convert output from CADPAC format.

den.for

compute electron density of the target.

DipoleOp.for

compute the dipole (length and velocity forms)operator onto an orbital.

dpot.for

compute local potential in the piecewise diabatic form.

edcs.for

compute the elastic differential cross section.

ensight.for

takes output from vieworb and sets up the files neededd to view
the orbital using the ENSIGHT visualization package.

ExpOrb.for

single center expand the orbitals.

fege.for

compute fege model exchange potential.

g90cnv.for

convert from GAUSSIAN 90 format.

g92cnv.for

convert from GAUSSIAN 92 format.

g94cnv.for

convert from GAUSSIAN 94 format.

g98cnv.for

convert from GAUSSIAN 98 format.

geneng.for

generate an energy from a sequence of energies for a
parallel calculation.

GenGrid.for

generate the radial grid.

GetIRep.for

computes the matrix representation for the point group from the
b_{lm}s.

GetVal.for

get the value of a dataset variable from the data file (fort.95).

hndcnv.for

convert from hondo format.

MatEle.for

computes symbolic matrix elements of CI wave functions.

MoldenCnv.for

convert from MOLDEN format as produced by MOLPRO.

ndgcnv.for

convert from North Dakota Gamess format.

nlinear.for

compute photoionization cross sections from
output of scatstab.

PosPolGib.for

takes a polarization potential computed on a grid of points in the spherical
polar coordinate system, iterpolates the potential and partial wave expands it.

rdbint.for

compute scattering eigenphase sums from a local potential
in the piecewise diabatic form.

rdbres.for

computes resonant states using the piecewise diabatic potential
computed in dpot.

RmDataRec

remove one data record from the data file.

RotOrb.for

examine the orbitals in each degenerate set and rotate them
into the standard orientation.

RotVec.for

tool for creating input to symgen. This program rotates the
symmetry operations to new orientations.

Rotate.for

rotate and translate the molecular orbital and geometry
information to put the molecules into a new orientation and
position.

scatstab.for

stablized scattering program.

scslat.for

constructs orbitals defined in terms of slater functions at
the center of expansion.

stpot.for

construct the static potential from the computed electron density.

symgen.for

compute b_(lm) coefficients.

SymProd.for

constructs spin and spatial symmetry functions for open and closed shell
wave functions.

VarPres.for

check to see if a given variable is defined in the dataset.

vcpbn.for

computes V_(C) correlation potential, using the Boronski and
Nieminen potential which describes a positron interacting with an electron gas.

vcppn.for

computes V_(C) polarization potential, using the PadialNorcross
potential.

vcppol.for

computes V(_C) correlation potential, using the PerdewZunger
potential.

vieworb.for

takes single center expanded orbitals and computes the orbital
on a 3d grid.

vmsce.for

compute semiclassical local approximations to the exchange potential.

xsctot.for

computes total cross sections using interpolation for missing
energies.

xsec.for

computes cross section and combines K matrices from low l and
high l calculations.
Parameter lists are in the files named ang$ver.par.
Module definitions (in Modules.for)
 angbb_cmn
 angular information, blms, etc. for abelian subgroup
 angbf_cmn
 angular information, blms, etc. for full symmetry
 angia_cmn
 angular grid for "analytic" integrations
 angii_cmn
 angular grid for "numeric" integrations
 angsym_cmn
 symmetry of orbitals and scattering solution
 anrd_cmn
 radial cutoff information
 atgeom_cmn
 molecular geometry
 gbaorb_cmn
 molecular orbitals in terms of a gaussian basis set
 grdpts_cmn
 radial grid points
 scatcn_cmn
 control block for scat, contains flags, unit numbers, np, na
 scatpt_cmn
 large arryas used in scat to hold potentials
 scatsc_cmn
 common blocks used by scater subroutines
Library fortran source files and included files
 coulcc.for
 Coulomb function subroutine

Modules.for

definitions of modules and derived data types used in the programs.

sub.for

main subroutine library.
 subin.for
 library of numerical integrations, points and weights
Some of these programs require the use of the LAPACK library of subroutines.
Fortran source files compiled without the standard library and without
translation of macros and environment variables
 LPP.f90
 convert .for files to .f90 by putting in environment variables
and the correct parameter set.
 findeps.f
 Program to find number of significant figures in real numbers
 iotest.f
 Program to test how record size is indicated on direct access files
Other Undocumented Programs
 addeig.fro
 computes eigenphase sums for the individual partial wave
contributions computed by rdbint
 GetKMat.fro
 extracts the k matrix from an output.
 kfilt.for
 remove k matrices which are not wanted.
 nptol.fro
 writes out the partial waves for each symmetry type
 odgpot.fro
 computes scattering from piecwise defined uncoupled radial
potentials
 odsqwl.fro
 compute the phase shifts and resonances for a one dimensional
piecewise constant potential
 radorb.for
 does an analysis of and orbital in terms of its norm as a
function of r and the derivative of the angular function
 spsqwl.fro
 compute the phase shifts and resonances for a spherically
symmetric piecewise constant potential for a givenen angular
momentum state.
 velliptic.fro
 calculate potential defined in elliptic coordinates
 vieworbh.for
 takes single center expanded orbitals and computes the orbital
on a grid in hyperbolic elliptic coordinates
 viewpt.for
 calculates the l=0 part of the effective radial potential
including angular momentum
 viewpt3d.for
 writes out the static potential in a format which can be read
by vieworb
 viewptm.fro
 puts together various parts of the potential to view the
spherically symmetrical part
 vorbexp.fro
 computes orbital on a 3d grid directly from the MO coefficients
 wfilt.for
 filter for taking wave functions (from rdbres) on reducing the
number of points for plotting
Other Information
Fortran Units Used
Differences between Versions c and d