Add Dz0SCF reference implementation - #6
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wtpeter
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August 21, 2026 15:07
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Summary
Energy convention
mf.e_totis the variational Dz0SCF energymf.high_spin_energy()evaluates the high-spin ROKS energyon the optimized Dz0SCF orbitals
E_high_spin + omegaTests
Current limitation
Analytic nuclear gradients are not implemented for Dz0SCF.