Hi Probably the easiest is to use sisl to read in the geometry + orbital information. Then something like this:
R = np.linspace(0, 10, 100) geometry.atoms[0].orbitals[0].radial(R) this should give you the radial component for the first orbital on the first atom. The indexing should be manageable. See here: https://urldefense.com/v3/__https://zerothi.github.io/sisl/api/generated/sisl.AtomicOrbital.html*sisl.AtomicOrbital.radial__;Iw!!D9dNQwwGXtA!Sqvl4Ft1XqqthjCXriRxYT5mgwHOXe_i0k0uXK-YcUvTeVjadlCAO3ASZe4Z0FTxrDcfsdF8XMklaFSUqw$ Den tir. 14. feb. 2023 kl. 22.02 skrev Francisco Garcia < garcia.ff....@gmail.com>: > Dear Users, > > I would like to know how to obtain the data for the radial part of a given > basis orbital for plotting. E.g. the radial part of Al 3s and Al 3p for SZ > basis. > > Thank you. > > -- > SIESTA is supported by the Spanish Research Agency (AEI) and by the > European H2020 MaX Centre of Excellence > (https://urldefense.com/v3/__http://www.max-centre.eu/__;!!D9dNQwwGXtA!Sqvl4Ft1XqqthjCXriRxYT5mgwHOXe_i0k0uXK-YcUvTeVjadlCAO3ASZe4Z0FTxrDcfsdF8XMnU8obmPw$ > ) > -- Kind regards Nick
-- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
