From 1ecb43c7e55660c9c0443f7e2e4e7657924684fe Mon Sep 17 00:00:00 2001 From: Qiming Sun Date: Mon, 16 Oct 2023 00:13:36 -0700 Subject: [PATCH] Update tests --- pyscf/pbc/tdscf/test/test_rks.py | 8 ++++---- pyscf/pbc/tdscf/test/test_uks.py | 4 ++-- 2 files changed, 6 insertions(+), 6 deletions(-) diff --git a/pyscf/pbc/tdscf/test/test_rks.py b/pyscf/pbc/tdscf/test/test_rks.py index 674649e208..6ebbbc5343 100644 --- a/pyscf/pbc/tdscf/test/test_rks.py +++ b/pyscf/pbc/tdscf/test/test_rks.py @@ -58,11 +58,11 @@ def kernel(self, TD, ref, **kwargs): self.assertAlmostEqual(abs(td.e[:self.nstates_test] * unitev - ref).max(), 0, 4) def test_tda_singlet(self): - ref = [9.2625251659, 9.2625251659] + ref = [9.26752544, 9.26752544] self.kernel('TDA', ref) def test_tda_triplet(self): - ref = [4.8364248190, 4.8364248190] + ref = [4.79532598, 4.79532598] self.kernel('TDA', ref, singlet=False) def test_tddft_singlet(self): @@ -226,11 +226,11 @@ def kernel(self, TD, ref, **kwargs): self.assertAlmostEqual(abs(td.e[:self.nstates_test] * unitev - ref).max(), 0, 4) def test_tda_singlet(self): - ref = [9.6202884134, 9.6202884134] + ref = [9.61243337, 9.61243337] self.kernel('TDA', ref) def test_tda_triplet(self): - ref = [5.1659937745, 5.1659937745] + ref = [5.13034084, 5.13034084] self.kernel('TDA', ref, singlet=False) def test_tddft_singlet(self): diff --git a/pyscf/pbc/tdscf/test/test_uks.py b/pyscf/pbc/tdscf/test/test_uks.py index 19caa353d4..c483813cfc 100644 --- a/pyscf/pbc/tdscf/test/test_uks.py +++ b/pyscf/pbc/tdscf/test/test_uks.py @@ -59,7 +59,7 @@ def kernel(self, TD, ref, **kwargs): self.assertAlmostEqual(abs(td.e[:self.nstates_test] * unitev - ref).max(), 0, 4) def test_tda(self): - ref = [4.8137763755, 4.8137763755] + ref = [4.77090949, 4.77090949] self.kernel('TDA', ref) def test_tdhf(self): @@ -161,7 +161,7 @@ def kernel(self, TD, ref, **kwargs): self.assertAlmostEqual(abs(td.e[:self.nstates_test] * unitev - ref).max(), 0, 4) def test_tda(self): - ref = [5.1435121896, 5.1435121896] + ref = [5.1069789, 5.10697989] self.kernel('TDA', ref) def test_tdhf(self):