
gencube
*******
Tool to generate cube files from .orb file
The following table contains the defaults input options for the calculator, The default `OPTIONAL` means this option is switched off, if no input is given. 
`REQUIRED` arguments have to be specified, otherwise an error is thrown.

.. list-table::
   :header-rows: 1
   :widths: 30 20 15 15
   :align: center

   * - Property Name
     - Default Value
     - Description
     - Valid Input
   * - job_name
     - system
     - | Input file name without extension, also used for intermediate
       | files
     - 
   * - input
     - OPTIONAL
     - orbfile to read from, otherwise use job_name
     - 
   * - output
     - OPTIONAL
     - Cubefile for visualisation
     - 
   * - padding
     - 6.5
     - How far the grid should start from the molecule
     - float+
   * - xsteps
     - 25
     - Gridpoints in x-direction
     - int+
   * - ysteps
     - 25
     - Gridpoints in y-direction
     - int+
   * - zsteps
     - 25
     - Gridpoints in z-direction
     - int+
   * - state
     - N
     - State to generate cube file for
     - 
   * - diff2gs
     - false
     - For excited states output difference to groundstate
     - bool
   * - mode
     - new
     - | new: generate new cube file, substract: substract to cube
       | files specified below
     - | new
       | substract
   * - infile1
     - OPTIONAL
     - In mode substract mode cube file to substract from
     - 
   * - infile2
     - OPTIONAL
     - In mode substract mode cube file to substract
     - 
.. note::
   An *xml* file containing the defaults for the `gencube` calculator can be created via `-p gencube -o FILENAME` command line options `
