gpaw-setups

Setups (data files) for py-gpaw, the DFT quantum chemistry software

A setup is to the PAW method what a pseudo-potential is to the pseudo-potential method. There are setups for the LDA, PBE, revPBE, RPBE and GLLBSC functionals. The setups are stored as compressed XML specification for atomic PAW datasets files. This package installs the setups into the default location, $(PREFIX)/share/gpaw-setups. You can use the GPAW_SETUP_PATH environment variable with py-gpaw to override this default location.