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 short-range 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 piece-wise 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 blms.
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 piece-wise diabatic form.
rdbres.for
computes resonant states using the piece-wise 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 Padial-Norcross potential.
vcppol.for
computes V(_C) correlation potential, using the Perdew-Zunger potential.
vieworb.for
takes single center expanded orbitals and computes the orbital on a 3-d 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 piece-wise 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 piece-wise 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 3-d 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