Implement uniform interface for loading (stored) wavefunction
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eljost commented
Implement the ability to load stored/calculate wavefunctions.
OverlapCalculators
- ORCA
- Gaussian
- PySCF
- Turbomole
- DFTB+ ?
Ground-state calculators
- Psi4
- XTB
Calculators should support the argument wavefunction_dump. ORCA currently supports json_dump.
Overall the wavefunction files created by the various programs should be dumped, parsed, converted to a format native to pysisyphus and then dumped again in this format (HDF5?). Otherwise, much space is wasted with many .molden, .json files etc.