From c4b84d519ad7fdbdbdca504317cf12b67bca6500 Mon Sep 17 00:00:00 2001 From: Matthew R Hermes Date: Thu, 5 Dec 2024 17:20:09 -0600 Subject: [PATCH] experiment: quartet c2h4n4_2frag --- debug/lassi/debug_lassis_targets_slow.py | 13 +++++++------ tests/lassi/test_lassis_targets_slow.py | 4 ++-- 2 files changed, 9 insertions(+), 8 deletions(-) diff --git a/debug/lassi/debug_lassis_targets_slow.py b/debug/lassi/debug_lassis_targets_slow.py index 0f16f118..68d47758 100644 --- a/debug/lassi/debug_lassis_targets_slow.py +++ b/debug/lassi/debug_lassis_targets_slow.py @@ -104,12 +104,11 @@ def test_c2h4n4_2frag (self): mo = las.set_fragments_((list (range (5)), list (range (5,10)))) las.kernel (mo) mo_coeff = las.mo_coeff - las = lasscf_async.LASSCF (mf, (5,5), ((3,2),(2,3))) + las = lasscf_async.LASSCF (mf, (5,5), ((4,1),(1,4))) las.lasci_(mo_coeff) lsi = lassi.LASSIS (las).run () e_str = lsi.e_roots[0] - with self.subTest ('str converged'): - self.assertTrue (lsi.converged) + str_converged = lsi.converged # equil mol = struct (0.0, 0.0, '6-31g', symmetry=False) mol.spin = 0 @@ -127,15 +126,17 @@ def test_c2h4n4_2frag (self): mo = las.set_fragments_((list (range (5)), list (range (5,10))), mo) las.kernel (mo) mo_coeff = las.mo_coeff - las = lasscf_async.LASSCF (mf, (5,5), ((3,2),(2,3))) + las = lasscf_async.LASSCF (mf, (5,5), ((4,1),(1,4))) las.lasci_(mo_coeff) lsi = lassi.LASSIS (las).run () e_equil = lsi.e_roots[0] - with self.subTest ('equil converged'): - self.assertTrue (lsi.converged) # test de = 1000 * (e_str - e_equil) self.assertAlmostEqual (de, 191.185141573740, 1) + with self.subTest ('str converged'): + self.assertTrue (str_converged) + with self.subTest ('equil converged'): + self.assertTrue (lsi.converged) def test_kremer_cr2_model (self): xyz='''Cr -1.320780000000 0.000050000000 -0.000070000000 diff --git a/tests/lassi/test_lassis_targets_slow.py b/tests/lassi/test_lassis_targets_slow.py index 1f4520d8..2a386c9b 100644 --- a/tests/lassi/test_lassis_targets_slow.py +++ b/tests/lassi/test_lassis_targets_slow.py @@ -104,7 +104,7 @@ def test_c2h4n4_2frag (self): mo = las.set_fragments_((list (range (5)), list (range (5,10)))) las.kernel (mo) mo_coeff = las.mo_coeff - las = lasscf_async.LASSCF (mf, (5,5), ((3,2),(2,3))) + las = lasscf_async.LASSCF (mf, (5,5), ((4,1),(1,4))) las.lasci_(mo_coeff) lsi = lassi.LASSIS (las).run () e_str = lsi.e_roots[0] @@ -127,7 +127,7 @@ def test_c2h4n4_2frag (self): mo = las.set_fragments_((list (range (5)), list (range (5,10))), mo) las.kernel (mo) mo_coeff = las.mo_coeff - las = lasscf_async.LASSCF (mf, (5,5), ((3,2),(2,3))) + las = lasscf_async.LASSCF (mf, (5,5), ((4,1),(1,4))) las.lasci_(mo_coeff) lsi = lassi.LASSIS (las).run () e_equil = lsi.e_roots[0]