The files here allow one to calculate the atomic radial wave functions within the DFT approximation using FPLO. FPLO generates the basis functions in two steps. Note that FPLO assumes normally that you want to calculate the eigenstates of a molecule or solid, not necessarily an atom.

In step one the eigenstates of all atoms in the basis are calculated. FPLO adds a confining potential to these atoms and FPLO can change the nuclear charge for each sub-shell in a different manner (Q). 

In step two this basis is used to calculate the atomic eigenstates. In step two the nuclear charge is fixed by the atom name, one can change the number of electrons by the valence (V). Positive numbers mean less electrons in the system.

Only for Q=0 and V=0 the basis states are the eigenstates.

We consider 3 cases

1) The standard FPLO basis. This basis has optimised localisation potentials and different Q values for different sub-shells. The FPLO basis has only a minimum of orbitals and as such does not contain basis functions for the unoccupied states. We provide calculations for all atoms in the non-relativistic approximation and in the full relativistic approximation. 

2) A basis with fixed Q and V including several unoccupied orbitals. (No_Contraction_Of_Virtual_Orbitals). This leads to virtual orbitals that are not bound. (Free particle in a box like)

3) A basis with Q = Q0 + Max( 0 , ( n - n_{max occupied at l} ) ) (Contraction_by_Q_linear_in_n


