grid.create_atomic_grid#

grid.create_atomic_grid(atom, N_r=None, d_leb=None, zeta=None, alpha=None)#

Creates an atomic grid It follows the Treutler and Ahlrichs M4 formula [1] for the radial part. And the Lebedev grid [2] for the angular part. If the parameters of the grid are not provided, already optimized ones will be used.

Parameters:

  • atom (atom) – the atom at the center of the grid

  • N_r (int, optional) – the number of points for the radial part

  • d_leb (int, optional) – the degree of the Lebedev quadrature

  • zeta (float, optional) – the zeta parameter of the radial function M4

  • alpha (float, optional) – the alpha parameter of the radial function M4

Return type:

grid

Notes

The formula M4 is the following : \(r = \frac{\zeta}{ln(2)}(1+x)^{\alpha}ln\left(\frac{2}{1-x}\)

References