PAOFLOW.basis_gen

Pseudo-atom basis generator (norm-conserving v1).

Solves the radial Schroedinger equation in a confining box using the operator stored in a UPF (local potential + Kleinman-Bylander projectors), to produce smooth radial functions for arbitrary (n, l[, j]) channels.

Submodules

• PAOFLOW.basis_gen.atomic_potential
• PAOFLOW.basis_gen.cli
• PAOFLOW.basis_gen.driver
• PAOFLOW.basis_gen.radial
• PAOFLOW.basis_gen.xc