Gradients Mega-Issue

[maxscheurer]

A place to keep track of the gradient implementation

• reduced memory TPDM contractions Reduce PySCF gradient memory by streaming AO-pair 2PDM / ERI-derivative contractions #214 and Reduce PySCF gradient contraction memory #215
• integrate master refactor into the gradients branch Integrate master refactor into gradients branch (pyproject, libadcc_src rename, Excitation/StateView restructure) #219
• speed up restricted (RHF) gradient via unique TPDM spin-block transforms Speed up restricted (RHF) gradient: build only unique TPDM spin-block transforms with prefactors #220 Speed up restricted AO-pair TPDM transform #225
• geometry optimization interface (gradient scanner for geomeTRIC) Geometry optimization interface: PySCF-style gradient scanner for use with geomeTRIC #221
• "main" gradients PR Nuclear Gradients #124 closed in favor of ADC Nuclear Gradients #230 (old branch was hard to reconcile with master)
• MECP/MECI optimization (penalty-function paired-state scanner) MECP/MECI optimization: penalty-function paired-state scanner (no derivative couplings) #229
• main branch ADC Nuclear Gradients #230