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HyQD / quantum-systems Public

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Support frozen core#44

Open

haakoek wants to merge 4 commits intoHyQD:masterHyQD/quantum-systems:masterfrom

haakoek:masterhaakoek/quantum-systems:masterCopy head branch name to clipboard

Conversation Commits4 (4)Checks Files changed

Open

Support frozen core#44
haakoek wants to merge 4 commits intoHyQD:masterfrom
haakoek:master

Commits

Commits on May 28, 2020

allow for nfrozen orbitals, default is nfrozen=0
haakoek
committed
add nfrozen argument to construct_pyscf_rhf
haakoek
committed
compute ref. energy and construct fock matrix must use all occupied orbitals, including those that are frozen
haakoek
committed

Commits on Jun 15, 2020

set conv_tol rhf
haakoek
committed

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