Options

Whenever ORBKIT’s main function (orbkit.main.run_orbkit) is used within a Python program, all actions are controlled via the ORBKIT module orbkit.options. This module also controls the parser, which is executed when ORBKIT is called via the Terminal.

To reset all options, simply reload the module or call orbkit.main.init:

from orbkit import main, options
# Set an option
options.all_mo = True
# Reset all options
reload(options)

# Set another option
options.numproc = 4
# Reset all options
main.init()

The options itself are global variables within the orbkit.options module and are listed and explained below. A detailed description can also be found by calling:

$ orbkit -h

Input/Output Options

orbkit.options.filename = ''

Specifies input file name. (str)

orbkit.options.itype = 'molden'

Specifies input file type. See itypes for details. (str)

orbkit.options.outputname = None

Specifies output file (base) name. (str)

orbkit.options.otype = 'h5'

Specifies output file type. See otypes for details. (str or list of str or None)

Grid-Related Options

orbkit.options.vector = None

orbkit.options.center_grid = None

If not None, grid is centered to specified atom and origin. (int)

orbkit.options.grid_file = None

Specifies file to read grid from. (filename)

orbkit.options.random_grid = False

If True, creates random grid around atom positions. (bool)

Computational Options

orbkit.options.numproc = 1

Specifies number of subprocesses for multiprocessing. (int)

orbkit.options.mo_set = False

Specifies molecular orbitals used for density calculation. (filename or list of indices)

orbkit.options.calc_mo = False

Specifies which molecular orbitals will be calculated. (filename or list of indices)

orbkit.options.all_mo = False

If True, all molecular orbitals will be computed. (bool)

orbkit.options.drv = None

Specifies derivative variables. (list of str)

Additional Options

orbkit.options.z_reduced_density = False

If True, reduces the density with respect to the z-axis. (bool)

orbkit.options.gross_atomic_density = None

Computes the gross atomic electron density with respect to specified atom. (int or list of int)

orbkit.options.mo_tefd = None

Computes the molecular orbital transition electronic flux density between the orbitals I and J specify the requested component with orbkit.options.drv. (list of [I, J])

Options for Advanced Users

orbkit.options.quiet = False

If True, omits terminal output. (bool)

orbkit.options.no_log = False

If True, omits logfile output. (bool)

orbkit.options.no_output = False

If True, omits creation of output. (bool)

orbkit.options.no_slice = False

If True, omits slicing of the grid. (bool)

orbkit.options.interactive = False

If True, asks user to select unclarified options. (bool)