RAtom
solves nonlinear Kohn-Sham equation for the neutral atom.
...Discretization of the differential eigenvalue problem is done by finite element method with Lobatto polynomials as a basis functions. High order Gauss quadratures are applied in order to obtain the total energy of atom with absolut accuracy of 1E-6 hartree.
Disctretization leads to generalized eigenvalue problem, which is solved by procedures from LAPACK libraries.
The program is implemented in C++, it runs as a single thread.
The implemented algorithm is described in the following papers:
1. Z. Romanowski, "Adaptive solver of a Kohn-Sham equation for an atom", Modelling Simul. ...