Revert "Feature/dz0scf gradient clean" - #15
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This reverts commit 43738e8.
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This pull request removes two example scripts and makes several code cleanups and small refactorings related to the Dz0SCF and NTTDA gradient functionality. The main changes include deleting the analytic gradient example scripts, removing the
reference_energymethod override in the Dz0SCF implementation, and cleaning up test assertions and mixin methods that are no longer necessary.Example and Documentation Cleanup
examples/grad/02_dz0scf_grad.pyandexamples/nttda/02_nttda_dz0scf_grad.py, which demonstrated analytic gradient calculations for Dz0SCF and NTTDA. [1] [2]Dz0SCF Implementation Refactoring
_charge_rks,make_rdm1s, andgen_responsemethods from the_DZ0VeffMixinclass insrc/nest/dz0scf/dz0scf.py, as well as related attributes, simplifying the code and removing unused or redundant logic.reference_energymethod in the Dz0SCF implementation, relying on the default behavior.Test and Assertion Cleanup
test_svwn_dz0scftest, streamlining the test logic.NTTDA Gradient Module
src/nest/grad/nttda/__init__.pyfile, which contained the implementation for analytic and finite-difference NTTDA gradients.Reverts Feature/dz0scf gradient clean #10