This program takes output from vieworb and puts it into a format appropriate
for display by ENSIGHT.
A series of files are created in the current default directory
- geometry.dat, contains the geometry of the grid.
- result.dat, contains information about which files are created a what functions given in each file.
- real.datxx, contains the real part of the wave function of orbital xx.
- imag.datxx, contains the imaginary part of the wave function of orbital xx.
- dens.datxx, contains the density for orbital xx.
- flux.datxx, contains the flux for orbital xx.
- divflux.datxx, contains the divergence of the flux for orbital xx.
- nuclei.dat, contains the name of the files that give the nuclear locations.
- nucoord.datxx, contains the position of the nuclei for orbital xx. These files are usually all identical
since a given set of orbitals have the same nuclear geometry.
- charge.datxx, contains the charge of the nuclei.
Input data records
iUVOrb, iUJOrb, iUGeom
Definition of the input variables
- input unit with the output from vieworb.
- input unit with the output of fluxes from vieworb. If
iUJOrb <= 0
then the flux is not read in or written out.
- input unit with molecular geometry.