Keywords: users_guide

Next: How to stop the Up: users_guide Previous: Description of the data

## How to run the program?

In order to simplify the usage of the program, the xhf script is provided which facilitates handling of the disk files. The command xhf requires one, two or three parameters:

  xhf

where

- is either
  - the prefix of a command data file which name is of the form .data,
  - to change the names of temporary files with 2dhf_input/2dhf_output prefixes into the corresponding names with prefixes specified by and/or strings. This is useful when the command xhf is aborted and files with 2dhf_input/2dhf_output prefixes are left. It is thus recommended that the process x2dhf itself should be killed, if necessary, not xhf itself.
  - to remove all temporary files.

- is either
  - the prefix of names of output files produced by the program if is the last command argument, i.e. the output files 2dhf_output.orb, 2dhf_output.coul and 2dhf_output.exch (fort.31, ...) are renamed as .orb, .coul, .exch (.fort.31, ...), respectively,

  - the prefix of names of input files required by the program to continue calculations, i.e. the input files .orb, .coul, .exch (.fort.31, ...) are moved into 2dhf_input.orb, 2dhf_input.coul, and 2dhf_input.exch (fort.31, ...).

- is the prefix of names of output files generated by the program.

If, for example, `be.data` file contains input data cards for the beryllium atom (see Example 3) then

  xhf be be-1

starts and performs the first 300 scf iterations. Type

  xhf be be-1 be-2

to continue calculations. In order to converge the scf process increase the maximum value of the scf iterations and use the following command

  xhf be be-2 be-1

Next: How to stop the Up: users_guide Previous: Description of the data