53.1.1 Plotting of 3D surfaces


The LEVELCURVES directive within the POLY program allows to plot isosurfaces for the sum of the corresponding 1D, 2D, and 3D surfaces. This enables the visual control of the potential including the 3D terms. Datafiles for the gnuplot program and associated input files will be provided in individual subdirectories.

The following options are available:

If this keyword isn't used, the energy value for the isosurface will be determined by the program automatically. The value determined this way is the lowest energy of the outer surfaces of the 3D cube. If a specific value is provided for ENERGY, the corresponding 3D level surface will be plotted.

Once several isosurfaces shall be plotted for a given 3D potential, the energy difference between two isosurfaces can be specified by ESTEP=value. The first isosurface, that will be plotted, corresponds to the level energy of the stepwidth itself. In all subsequent isosurfaces the energy will be increased by the value of the stepwidth ESTEP, until the final energy as defined by the ENERGY keyword is obtained. As a consequence, a series of isosurfaces will be produced, which is different for each 3D potential.

DUMP=path provides the path of the subdirectory, in which the datafiles for the isosurfaces will be dumped.

In order to restrict the generation of isosurfaces to individual triples of modes, the MODE keyword can be used. For example,
LEVELCURVES,MODE=5,MODE=3,MODE=2 generates the isosurface for the 3D potential $V_{532}$. The ordering of the modes is insignificant. Once isosurfaces for different triples shall be plotted, the directive LEVELCURVES needs to be provided several times.

molpro@molpro.net 2019-03-22