
molpol
******
Tool to scale distributed polarisibilites to DFT polarisibilites
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
   * - polar.tolerance_energy
     - 5e-5
     - | if energy difference for this region is below this value
       | it is considered converged
     - float+
   * - polar.tolerance_dipole
     - 5e-5
     - | convergence for interior iterations to converge polarisation
       | response, solving linear syste,
     - float+
   * - polar.max_iter
     - 500
     - Maximum number of iterations for interior iteration
     - 
   * - polar.exp_damp
     - 0.39
     - Thole sharpness parameter
     - 
   * - job_name
     - system
     - | Input file name without extension, also used for intermediate
       | files
     - 
   * - input
     - OPTIONAL
     - mps to read from, otherwise use job_name
     - 
   * - output
     - OPTIONAL
     - File to write mps and polarisation to
     - 
   * - mode
     - qmpackage
     - Read the polar target from a file or a qmpackage logfile
     - | file
       | qmpackage
   * - target_polarisability
     - OPTIONAL
     - should have this format: pxx pxy pxz pyy pyz pzz
     - 
   * - qmpackage
     - orca
     - qmpackage name if mode is qmpackage
     - orca
   * - logfile
     - system.log
     - | logfile of qmpackage to read Target polarisability from
       | if mode is qmpackage
     - 
   * - tolerance
     - 1e-4
     - convergence tolerance
     - float+
   * - iterations
     - 100
     - maximum number of iterations
     - int+
.. note::
   An *xml* file containing the defaults for the `molpol` calculator can be created via `-p molpol -o FILENAME` command line options `
