molecule.plot_fukui_function#

molecule.plot_fukui_function(mol_p=None, mol_m=None, fukui_type='0', grid_points=(80, 80, 80), delta=5, opacity=0.8, factor=1, with_radius=True, opacity_radius=1, factor_radius=.3, cutoff=.2, screenshot_button=True, window_size_screenshot=(1000, 1000))#

Plots the fukui function desired. The fukui functions are calculated using finite differences of electron density. Thus, the molecule with one electron added (mol_p) or removed (mol_m) must be computed and added as argument to this function. Because no calculations are truly done, the fukui function will be calculated on the representative grid. The representative grid is a cubic grid around the molecule. The delta defines the length to be added to the extremities of the position of the atoms. The order of the Atomic Orbitals is defined in the molden file

Parameters:

  • mol_p (molecule, optional) – The molecule with an electron added. Needed for calculating the softness kernel with a fukui_type of “0” or “+”

  • mol_n (molecule, optional) – The molecule with an electron removed. Needed for calculating the softness kernel with a fukui_type of “0” or “-”

  • fukui_type (molecule, optional) – The type of fukui function used to calculate the softness kernel. The available types are “0”, “+” or “-”

  • grid_points (list of 3, optional) – The number of points for the representative grid in each dimension. By default (80,80,80)

  • delta (float, optional) – The length added in all directions for the construction of the representative grid. By default 5

  • cutoff (float, optional) – The cutoff of the isodensity plot. By default .2

  • opacity (float, optional) – The opacity of the plot. By default .5

  • factor (float, optional) – The factor by which the plotted_property will be multiplied. By default 1

  • with_radius (bool, optional) – Chose to show the radius and the bonds between the atoms or not. By default True

  • opacity_radius (float, optional) – The opacity of the radius plot. By default .8

  • factor_radius (float, optional) – The factor by which the radius will be multiplied. By default .3

  • cutoff – The initial cutoff of the isodensity plot. By default .2

  • screenshot_button (bool, optional) – Adds a screenshot button. True by default

  • window_size_screenshot (tuple, optional) – The size of the screenshots. By default (1000,1000)

Returns:

None – The plotter should display when using this function