From 2e461f146fd90ff9e78d52b078f70b83a6dafe50 Mon Sep 17 00:00:00 2001 From: Matthew R Hermes Date: Wed, 24 Apr 2024 18:58:01 -0500 Subject: [PATCH] tighten lassi op_o1 identity checking tol hopefully make tests work --- my_pyscf/lassi/op_o1.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/my_pyscf/lassi/op_o1.py b/my_pyscf/lassi/op_o1.py index 61f73691..937b6a34 100644 --- a/my_pyscf/lassi/op_o1.py +++ b/my_pyscf/lassi/op_o1.py @@ -379,7 +379,8 @@ def _init_crunch_(self): ci_i = ci[i].reshape (lroots[i],-1) ci_j = ci[j].reshape (lroots[j],-1) ovlp = ci_i.conj () @ ci_j.T - isequal = np.allclose (ovlp.diagonal (), 1) + isequal = np.allclose (ovlp.diagonal (), 1, + rtol=1e-8, atol=1e-8) if isequal: self.root_unique[j] = False self.unique_root[j] = i