Update tests

sunqm · Aug 27, 2024 · ad53183 · ad53183
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commit ad53183
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Showing 4 changed files with 8 additions and 6 deletions.
diff --git a/pyscf/pbc/tdscf/krhf.py b/pyscf/pbc/tdscf/krhf.py
@@ -279,7 +279,7 @@ def init_guess(self, mf, kshift, nstates=None):
 
         nov = e_ia.size
         nstates = min(nstates, nov)
-        e_threshold = numpy.sort(e_ia)[nstates-1]
+        e_threshold = numpy.partition(e_ia, nstates-1)[nstates-1]
         e_threshold += self.deg_eia_thresh
 
         idx = numpy.where(e_ia <= e_threshold)[0]

diff --git a/pyscf/pbc/tdscf/test/test_krhf.py b/pyscf/pbc/tdscf/test/test_krhf.py
@@ -116,11 +116,13 @@ def test_tda_triplet(self):
         self.kernel(tdscf.KTDA, ref, np.arange(2), singlet=False)
 
     def test_tdhf_singlet(self):
-        ref = [[10.60761946, 10.76654619]]
-        td = self.kernel(tdscf.KTDHF, ref, [0], conv_tol=1e-7)
+        # The first state can be obtained by solving nstates=9
+        #ref = [[10.60761946, 10.76654619, 10.76654619]]
+        ref = [[10.76654619, 10.76654619]]
+        td = self.kernel(tdscf.KTDHF, ref, [0])
         a0, b0 = td.get_ab(kshift=0)
         eref0 = diagonalize(a0, b0)
-        self.assertAlmostEqual(abs(td.e[0][:2] - eref0[:2]).max(), 0, 5)
+        self.assertAlmostEqual(abs(td.e[0][:2] - eref0[1:3]).max(), 0, 5)
 
         nk, no, nv = a0.shape[:3]
         nkov = nk * no * nv

diff --git a/pyscf/pbc/tdscf/test/test_krks.py b/pyscf/pbc/tdscf/test/test_krks.py
@@ -157,7 +157,7 @@ def test_tda_triplet(self):
         self.kernel('TDA', ref, singlet=False)
 
     def test_tdhf_singlet(self):
-        ref = [[9.2519208050, 9.3208025447]]
+        ref = [[9.25192096, 9.32080304]]
         td = self.kernel('TDDFT', ref)
         a, b = td.get_ab(kshift=0)
         eref = diagonalize(a, b)

diff --git a/pyscf/pbc/tdscf/test/test_kuhf.py b/pyscf/pbc/tdscf/test/test_kuhf.py
@@ -68,7 +68,7 @@ def test_tda(self):
     def test_tdhf(self):
         # same as lowest roots in Diamond->test_tdhf_singlet/triplet in test_krhf.py
         ref = [[5.9794378466, 5.9794378466]]
-        self.kernel(tdscf.KTDHF, ref, [0], conv_tol=1e-7)
+        self.kernel(tdscf.KTDHF, ref, [0])
 
 
 class WaterBigBox(unittest.TestCase):