molecule.plot_on_atomic_grid#

molecule.plot_on_atomic_grid(self, arr, N_r_list=None, d_leb_list=None, zeta_list=None, alpha_list=None)#

Do a plot of an array on the atomic grids. The array should be of the shape : (N_grids, N_r, N_ang) For more information on the grids, please check here

Parameters:

  • arr (ndarray) – The array to be plotted, the shape must be (N_grids, N_r, N_ang)

  • N_r_list (list, optional) – The number of radial points that will be taken for each atom repectively

  • d_leb_list (list, optional) – The degree of the Lebedev quadrature that will be taken for each atom respectively

  • zeta_list (list, optional) – The zeta parameter that will be taken for each atom repectively

  • alpha_list (list, optional) – The alpha parameter that will be taken for each atom repectively

Returns:

None – The plotter will show