From 2777af4aa8799d06ec2624230e2ed3f84621cd3a Mon Sep 17 00:00:00 2001 From: Huanchen Zhai Date: Tue, 16 Apr 2024 18:33:47 -0700 Subject: [PATCH] fix high spin compress-sc-nevpt2 --- pyblock2/driver/block2main | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/pyblock2/driver/block2main b/pyblock2/driver/block2main index 711dbd5e..7a8dc74c 100755 --- a/pyblock2/driver/block2main +++ b/pyblock2/driver/block2main @@ -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()