Sample Jobs

Below is a list of the test scripts that are found in the directory /polyangd/tests .

Environment variables used

$pdc
directory with standard scripts (i.e. /polyangd/com)
$pdt
directory with test data (i.e. /polyangd/tests)
$pde
directory with executables

Test Scripts

Almost of all of the tests have three files associated with them, the .job file which is the job script, the .ostnd file which is the output of this job run on a SGI workstation, and the output from a standard quantum chemistry code which is used as input by the scattering codes (.g90, .ndg, .cad)

Test 01
CH4 using Gaussian 90 output, A1, static exchange+model polarization (se+mp)
Job script Standard output Gaussian 90 output
Test 02
CH4 using single center slater target, A1, se+mp
Job script Standard output
Test 03
CH4, Hondo target, T2, static-exchange (se) with orthogonalization
Job script Standard output
Test 04
SiH4, Gaussian 90 target, se+mp, several energies, T-matrix form
Job script Standard output Gaussian 90 output
Test 05
SF6, Gaussian 90 output, A1G, se+mp
Job script Standard output Gaussian 90 output
Test 06
N2, using ND Gamess output, several very low energies (0.001 eV) SG (sigma-g) symmetry, SECP
Job script Standard output ND Gamess output
Test 07
N2, ND Gamess output, SE, in the region of the pi-g shape resonance
Job script Standard output ND Gamess output
Test 08
SF6, CADPAC output, se+mp, A1G
Job script Standard output CADPAC output
Test 09
SF6, takes the virtual orbitals from the CADPAC output and expands them on a 3-d cartesian grid for plotting, in this run only a single surface is actualy computed, vieworb can do a full calculation also
Job script Standard output CADPAC output
Test 10
N2 pi-g resonance calculation. This run computes the PDSMECP potential for this resonance, locates the resonance, and computes the wave function
Job script Standard output G90 output for these orbitals
Test 11
computes the blms for Td, Oh, and Ih symmetry types up to l = 15 then write out the results, also tests the representation generator for all symmetries other than linear
Job script Standard output
Test 12
N2, using ND Gamess output, (3-sigma-g)^-1 e-ion scattering calculation
Job script Standard output ND Gamess output
Test 13
N2, using ND Gamess output, (3-sigma-g)^-1 photoioniaztion calculation
Job script Standard output ND Gamess output
Test 14
SF6, Gaussian 90 output, A1G, se+mp, using Rotate to move nuclei to an equivalent, RotOrb, to get standard degenerate orbitals and ExpOrb to single center expand orbitals
Job script Standard output Gaussian 90 output
Test 15
N2, using ND Gamess output, DCS using D-inf-h symmetry
Job script Standard output ND Gamess output
Test 16
N2, using ND Gamess output, DCS using D-2-h with N2 rotated by 90 deg
Job script Standard output ND Gamess output
Test 17
SF6, Gaussian 90 output, photoionization out of the S 1s orbital
Job script Standard output Gaussian 90 output
Test 18
CH4 using Gaussian 90 output, photoionization from the T2 orbital, going to all symmetries
Job script Standard output Gaussian 90 output
Test 19
CH4 using Gaussian 98 output, extended basis set, all symmetries, local model potentials
Job script Standard output Gaussian 98 output
Test 20
C6H6, CADPAC output, A1G, SECP
Job script Standard output CADPAC output
Test 21
C6F3H3 test single-center expansion in D3h symmetry
Job scirpt standard output G94 output
Test 22
C2H6 staggered, G98 test d3d blms
Job scirpt standard output G98 output
Test 23
CH4 using Gaussian 90 output, A1, static exchange+model polarization (se+mp), using no symmetry (C1), otherwise the same as test01
Job scirpt standard output G90 output
Test 24
N2, using ND Gamess output, (3-sigma-g)^-1 photoioniaztion calculation, in Cs symmetry
Job script Standard output ND Gamess output
Testall
This script compiles the programs and runs all test jobs
testall job
Testdiff
This script compares the output files generated by testall.job and compares key numbers with those found on the "Standard" outputs
testdiff job
testdiff1
This script compares one output file generated by testall.job to key numbers found on the corresponding "Standard" outputs testdiff1 job

Other Information

Changes from version c