Add unrestricted Hartree-Fock and Kohn-Sham (UHF/UKS)#65
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rubber-duck-debug wants to merge 2 commits intohatemhelal:mainfrom
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Add unrestricted Hartree-Fock and Kohn-Sham (UHF/UKS)#65rubber-duck-debug wants to merge 2 commits intohatemhelal:mainfrom
rubber-duck-debug wants to merge 2 commits intohatemhelal:mainfrom
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- Add spin support to Structure (charge, spin_multiplicity, n_alpha, n_beta) - Add spin-polarized density matrices and occupancies to Basis - Add spin-polarized XC functionals (LDA, PBE, B3LYP exchange; VWN, PW, PBE correlation) - Add UHamiltonian and uminimise for unrestricted SCF - Add symmetry-broken initial guess for open-shell convergence
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This PR adds support for unrestricted KS/HF. Core changes:
Additionally this PR includes a test containing sanity checks and compares against pyscf as a reference (some of the tests with MESS actually return lower energies than pyscf does, so some tolerences are set larger).