Currently, the class YamboHFDB to read the database ndb.HF_and_locXC is broken and does nothing, making it impossible to analyse Hartree-Fock calculations with yambopy.
I think it should be upgraded in order to make it compatible with the YamboQPDB plots, for example:
- Instance
YamboQPDB giving the path to ndb.HF_and_locXC as input, instead of ndb.QP.
- The class internally calls
YamboHFDB whose only function is to read the database, since it has an alternative structure.
- Convert the output of
YamboHFDB to the structures of YamboQPDB, so that the rest of the methods can be used normally.
Currently, the class
YamboHFDBto read the databasendb.HF_and_locXCis broken and does nothing, making it impossible to analyse Hartree-Fock calculations with yambopy.I think it should be upgraded in order to make it compatible with the
YamboQPDBplots, for example:YamboQPDBgiving the path tondb.HF_and_locXCas input, instead ofndb.QP.YamboHFDBwhose only function is to read the database, since it has an alternative structure.YamboHFDBto the structures ofYamboQPDB, so that the rest of the methods can be used normally.