feat: add deltaSCF methods - #11
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Add analytic square-gradient minimization, SOMO subspace diagnostics, and directional curvature analysis with regression tests and a triplet example. Preserve the energy-gap preconditioner as the baseline before adding alternative preconditioners.
Add an exact Gauss-Newton diagonal with configurable refresh intervals and a full-Fock approximation without additional density responses. Keep the gap preconditioner as the default. Validation: SGM tests passed (12 tests and 11 subtests), Ruff passed, and all three preconditioners converged the HCHO triplet benchmark to a gradient norm below 1e-7.
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This pull request adds four new example scripts to the
examples/deltascfdirectory, demonstrating different approaches for core-excitation calculations using the NEST package with PySCF. The examples cover SGM and FR delta-SCF methods, the use of TDA-based initial guesses, and the application of NTTDA for singlet excitations, providing comprehensive reference workflows for advanced excited-state electronic structure calculations.New example scripts for delta-SCF and NTTDA workflows:
SGM and FR delta-SCF core excitation examples:
01_sgm.py: Demonstrates CH₄ core excitation using the SGM method with a canonical-orbital guess, including detailed reference comments and stepwise calculation of the triplet state.02_fr.py: Demonstrates CH₄ core excitation using the FR method with a canonical-orbital guess, showing the freeze-and-release workflow and reporting on both freeze and release convergence.Advanced initial guess and post-delta-SCF excited-state example:
03_tda_guess.py: Shows how to use a core-TDA calculation to generate an initial guess for a C₂H₃F core-excited state, followed by optimization with either SGM or FR, including explicit construction of the initial particle orbital.NTTDA calculation using a delta-SCF reference:
04_nttda.py: Runs a deltaS=-1 NTTDA calculation for CH₄, using a previously optimized delta-SCF triplet (via SGM or FR) as the reference, and compares excitation energies relative to the ground state.