38.7 CUBE -- dump density or orbital values


calls a module which dumps the values of various properties on a spatial parallelopipedal grid to an external file. The purpose is to allow plotting of orbitals, densities and other quantities by external programs. The format of the file is intended to be the same as that produced by other programs.

is the unix path name of the file to be written, and its specification is mandatory.
If iflag is negative (default), a formatted file will be written, otherwise unformatted fortran i/o will be used.
specify the number of grid points in each of three dimensions. If not specified, sensible defaults are chosen.

By default, the last density computed is evaluated on the grid, and written to filename. This behaviour can be modified by one or more of the following subcommands.


molpro@molpro.net 2018-09-24