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Proper update of post-scf wave-functions for fchk interface #747
This pull request aims to properly update energy, orbital energies, densities etc of the wave function for (conventional and density-fitted Mp2) and density-fitted CCSD calculations, so as to ensure proper checkpointing using FCHK interface.
Thanks! The rest of it looks fr at however, I am starting to worry about how many post-SCF methods actually set their 'energy_'.
Looks great, thanks! I hacked the original FCHK stuff together, based entirely on the few files that ship with GDMA, so I'm no expert at all. I think it's possible to have both the correlated and SCF densities in there, but don't have any way to test that (I can't see a standard for the file format in my quick Google search). Regardless of whether we have that feature, this is a much needed patch.