Utility Programs
There are a number of utility programs included with ePolyScat that perform a variety of pre- and post-procesing
functions. These programs are also created using the command "make all".
- dat2igor.exe
- convert
.dat data files
to .awav files for input into
IGOR
- dat2igor1.exe
- convert
.dat data files
to .awav files for input into
IGOR
. Use the characters in the labels
to come up with wave names and plot all data on a single plot
- AddDatMatchLab.exe
- combines
.dat data files
by adding together data which have the same labels
- BendOrient.exe
- This files takes the data written to the
OrientData
by the
OrientCro
command and computes the RFPAD about an arbitrary axis.
- BendOrientDA.exe
- This files takes the data written to the
OrientData
by the
OrientCro
command and computes the RFPAD averaged over a number of different recoil axes.
- BendOrientNa.exe
- This files takes the data written to the
OrientData
by the
OrientCro
command and computes the true MFPAD about an arbitrary axis. Compared to the other BendOrient
programs, no average about an azimuthal axis is performmed.
- BendOrientSC.exe
- This files takes the data written to the
OrientData
by the
OrientCro
command and computes the true MFPAD about an arbitrary axis. This code includes the extra terms
required to treat a molecule with a chiral center.
- BendONaEnsight.exe
- This files takes the data written to the
OrientData
by the
OrientCro
command and computes the true MFPAD about an a sequence of arbitrary axes. This program
writes out files needed to use the ENSIGHT
graphics program to create an animation of the
averaging of the MFPAD to form the RFPAD.
- CnvLinFull.exe
- Takes the output from
DumpIdy
and computes the photoionization differenctial cross section on a grid of points in the molecular
frame with different values of the polar and azimuthal angles for the direction of emission of
the photoelectron and field polarization.
- CnvMath.exe
- This program takes the output from BendOrient.exe and writes out an input file for
MATHEMATICA
- CnvMathNa.exe
- This program takes the output from BendOrientNa.exe and writes out an input file for
MATHEMATICA
- CnvMatLab.exe
- This program takes the output from BendOrient.exe and writes out an input file for
MATLAB
- CnvMatLabNa.exe
- This program takes the output from BendOrientNa.exe and writes out an input file for
MATLAB
- CnvMatLabSC.exe
- This program takes the output from BendOrientSc.exe and writes out an input file for
MATLAB
- CompDiff.exe
- Program to compare outputs from the standard test jobs
- CompDiffMax.exe
- Program to compare outputs from the standard test jobs, but only write out the line with the
maximum relative error.
- CnvLinFull.exe
- Program to take the dipole matrix elements which are output from the
DumpIdy
command and compute ionization amplitudes for fixed field polarization directions and photoelectron emission
directions in the molecular frame.
- Cube2igor.exe
- Program to take a Cube output from
GAUSSIAN
and write it out from plotting using
IGOR
- dat2ensight.exe
- Program to take 3D data
in .dat data file format
and write it out in a format suitable for plotting with
ENSIGHT
- ViewOrb2ensight.exe
- Program to take 3D data
in .dat data file format
and the geomtry file, as made by
ViewOrb
,
and write it out in a format suitable for plotting with ENSIGHT
including the structure of the molecule
- FindRot.exe
- Program takes two different orientations from a
GAUSSIAN
output and determines the
rotation connecting them.
- Gen2DCuts.exe
- Program that takes the output from CnvMatLabNa.exe or CnvMatLab.exe
and generates 2-D cuts in the MFPAD and writes them out in the
in .dat data file format.
- GenFLMMP.exe
- Program that takes the output from CnvMatLabNa.exe and generates F_L_M_MP functions
of theta and writes
them out in the
in .dat data file format.
- GetPoints1D.exe
- This program takes the output from the command
VibAveN
and looks for a 1-D
series of geometries, then it writes out the matirx elements as a function of geometry and writes the
data out in a form suitable for plotting in a
.dat data file format.
- GetPoints2D.exe
- This program takes the output from the command
VibAveN
and looks for a 2-D
series of geometries, then it writes out the matirx elements as a function of geometry and writes the
data out in a form suitable for plotting in a
.dat data file format.
- MakeGeom4igor.exe
- Read the standard orientation from a
GAUSSIAN
output file and create
a macro for IGOR
that can plot the molecular structure.
- MakeManual.exe
- This program reads files and generates the automatic html files used for the
online manual of ePolyScat.
- MakeOverlap.exe
- This program takes the output from the
DumpOrb
command and performs an approximate overlap calculation assuming that the atomic orbitals
form an oorthonormal set. This program is used to detect phase changes in an orbital
as the geometry changes.
- MoldenMerge.exe
- This program can take two different molden files and create a new molden file with
with selected orbitals from each of the original files as specified in the input. This output can then
be read using the
Convert
- NRFPAD.exe
- This program takes the output from
OrinetNCro
and computes the final observable N photon RFPAD.
- PartialWave.exe
- Program that takes the output from CnvMatLabNa.exe and computes the contributions
to the cross section by partial wave.
- SumMFPAD.exe
- Program that takes two outputs from CnvMatLabNa.exe and adds them together.
- TestCul.exe
- Program to test CulCC
- TestDip.exe
- Program to test CulCC with fractional angular momenta, used with dipolar potentials
- TestDipC.exe
- Program to test CulCC with complex valued angular momenta, used with dipolar potentials
- Testmm.exe
- Program to compare the speed of matrix multiplication routines: explicit do loops, dgemm, and MATMUL
- Vib1DModel.exe
- Program to test 1-D vibrational integrals used in
VibAve
.
This can be used to check the range of the 1-D integrations and to determine the Franck-Condon
factors before running the full ePolyScat program.
- VibAveOrth.exe
- Used to check the orthogonality of polynomials used to interpoplate matrix elements in
VibAveN
- ViewGeom2igor.exe
- Take
ViewOrbGeom
from
ViewOrb
and wirte a file that creates a macro in IGOR
that can plot the molecular structure.