add GHF-based pprpa and gradient for rpprpa#172
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Warlocat wants to merge 3 commits into
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Could the numerical grad step in example be simplified by using pyscf's finite diff? |
jeanwsr
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Jan 24, 2026
| tri_row_v, tri_col_v = numpy.tril_indices(nvir_act, -1) | ||
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| nroot = len(exci) | ||
| au2ev = 27.211386 |
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use data from pyscf.data.nist for consistency.
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This requires more modification of pprpa codes and will be revised after more discussion with pprpa developers. |
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This PR adds two new features and corresponding examples to the ppRPA implementation in pyscf-forge.