Densf: Volume Maps

densf is an auxiliary program to generate values of molecular orbitals, charge densities and potentials in a user-specified grid, to be used typically for plotting or graphical display. The TAPE41 result file can be used directly by the ADFview program to visualize these properties.

densf requires an ascii input file where the user specifies the grid and the items that he wishes to see calculated in the grid, plus the standard result file TAPE21 from an adf calculation. TAPE21 must be present as a local file in the directory where densf runs. densf writes a summary of the items that have been requested to standard output, together with some general information.

densf produces a (binary) KF file TAPE41. Any pre-existing TAPE41 will be deleted by densf before it creates the new file. TAPE41 is a kf file and all kf utilities can be used to inspect and process its data.

Furthermore TAPE41 can be processed by cntrs to generate contour plot data. TAPE41 can also be processed by adfplt to display orbitals or densities on your screen, or to get a picture printed. The ADFview program can be used to view the data available in TAPE41 in a variety of ways. Cntrs and adfplt are separate utility programs, see later sections in this documentation. For the ADFview program separate documentation is available.

Examples of using densf are contained in the set of sample runs; see the Examples document.