atomdb.datasets.slater package#
Slater dataset.
- Module responsible for reading and storing atomic wave-function information from ‘.slater’ files and
computing electron density, and kinetic energy from them.
- AtomicDensity:
- Information about atoms obtained from .slater file and able to construct atomic density
(total, core and valence) from the linear combination of Slater-type orbitals.
Elements supported by default from “./atomdb/data/slater_atom/” range from Hydrogen to Xenon.
- load_slater_wfnFunction for reading and returning information from ‘.slater’ files that consist
of anion, cation and neutral atomic wave-function information.