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fix high spin compress-sc-nevpt2
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hczhai committed Apr 17, 2024
1 parent f166483 commit 2777af4
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4 changes: 4 additions & 0 deletions pyblock2/driver/block2main
Original file line number Diff line number Diff line change
Expand Up @@ -3681,6 +3681,10 @@ if not pre_run:
bra_info.set_bond_dimension_fci(bra_left_vacuum[j], vacuum)
bra_info.set_bond_dimension(bond_dims[0])
bra_info.bond_dim = bond_dims[0]

if bra_info.get_max_bond_dimension() == 0:
continue

bra = MPS(nevpt_ncas, ref_mps.center, ref_mps.dot)
bra.initialize(bra_info)
bra.random_canonicalize()
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