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 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.