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Ext potential vars recording

Open Awallace3 opened this issue 7 months ago • 0 comments

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.cc and energy computed in ./psi4/driver/procrouting/scf_proc/scf_iterator.py once 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

Status

  • [x] Ready for review
  • [ ] Ready for merge

Awallace3 avatar May 16 '25 17:05 Awallace3