psi4
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Ext potential vars recording
Description
Records the electronic-external potential energy and nuclear-external potential energy variables during an SCF calculation.
User API & Changelog headlines
- [x] Users can now access the wavefunction variables "ELECTRONIC-EXTERNAL POTENTIAL ENERGY" and "NUCLEAR-EXTERNAL POTENTIAL ENERGY"
Dev notes & details
- [x] The wavefunction variables "ELECTRONIC-EXTERNAL POTENTIAL ENERGY" has Vprime stored in
./psi4/src/psi4/libscf_solver/hf.ccand energy computed in./psi4/driver/procrouting/scf_proc/scf_iterator.pyonce the final density matrix is acquired. - [x] The "NUCLEAR-EXTERNAL POTENTIAL ENERGY" value is stored after being computed in
./psi4/src/psi4/libscf_solver/hf.cc
Checklist
- [x] Tests added for any new features
- [x] All or relevant fraction of full tests run
Status
- [x] Ready for review
- [ ] Ready for merge