Make read_vasp_xml use SinglePointDFTCalculator
This makes vasp_read_xml
return an Atoms object with an attached SinglePointDFTCalculator
, instead of a SinglePointCalculator
. In addition, this makes the attached calculator have an associated free_energy
value (for use in atoms.get_potential_energy(force_consistent=True)
), an associated list of irreducible k-points (vasprun.xml does not print the total list of k-points), the Fermi level, and the eigenvalues and occupancies for the first k-point in the irreducible k-point mesh (normally the gamma point). The Fermi level and eigenvalues/occupancies are only available for the final configuration from a successfully terminated VASP calculation.
Ideally, I would be attaching a complete list of eigenvalues and occupancies for each k-point in the irreducible k-point mesh, however it would appear that SinglePointDFTCalculator
does not currently support this. I believe SinglePointDFTCalculator
is currently used exclusively for parsing GPAW output files. Since I do not use GPAW, I hesitate to make any changes to the SinglePointDFTCalculator
that might break read_gpaw_out
. If someone is willing to make the SinglePointDFTCalculator
object compatible with eigenvalues and occupancies from the complete list of k-points, I can modify read_vasp_xml
to work with this new interface.