Update tests

sunqm · Aug 27, 2024 · c94fcba · c94fcba
1 parent ad53183
commit c94fcba
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Showing 6 changed files with 14 additions and 13 deletions.
diff --git a/pyscf/grad/test/test_tduhf_grad.py b/pyscf/grad/test/test_tduhf_grad.py
@@ -58,7 +58,7 @@ def test_tda(self):
         self.assertAlmostEqual((e1[2]-e2[2])/.002, g1[0,2], 4)
 
     def test_tdhf(self):
-        td = tdscf.TDDFT(mf).run(nstates=nstates)
+        td = tdscf.TDDFT(mf).run(nstates=nstates, conv_tol=1e-6)
         tdg = td.nuc_grad_method()
         g1 = tdg.kernel(td.xy[2])
         self.assertAlmostEqual(g1[0,2], -0.78969714300299776, 5)

diff --git a/pyscf/grad/test/test_tduks_grad.py b/pyscf/grad/test/test_tduks_grad.py
@@ -104,7 +104,7 @@ def test_tddft_b3lyp(self):
         mf = dft.UKS(mol).set(conv_tol=1e-12)
         mf.xc = '.2*HF + .8*b88, vwn'
         mf.scf()
-        td = tdscf.TDDFT(mf).run(nstates=nstates)
+        td = tdscf.TDDFT(mf).run(nstates=nstates, conv_tol=1e-6)
         tdg = td.nuc_grad_method()
         g1 = tdg.kernel(state=3)
         self.assertAlmostEqual(g1[0,2], -0.80446691153291727, 6)

diff --git a/pyscf/pbc/tdscf/test/test_krks.py b/pyscf/pbc/tdscf/test/test_krks.py
@@ -158,7 +158,7 @@ def test_tda_triplet(self):
 
     def test_tdhf_singlet(self):
         ref = [[9.25192096, 9.32080304]]
-        td = self.kernel('TDDFT', ref)
+        td = self.kernel('TDDFT', ref, conv_tol=1e-6)
         a, b = td.get_ab(kshift=0)
         eref = diagonalize(a, b)
         self.assertAlmostEqual(abs(td.e[0][:2] - eref[:2]).max(), 0, 8)

diff --git a/pyscf/pbc/tdscf/test/test_uks.py b/pyscf/pbc/tdscf/test/test_uks.py
@@ -212,11 +212,12 @@ def test_tda(self):
         self.assertAlmostEqual(abs(td.e[:2] - eref[:2]).max(), 0, 8)
 
     def test_tdhf(self):
-        ref = [4.68534716, 4.79043398]
-        td = self.kernel('TDDFT', ref)
+        # nstates=6 is required to derive the lowest state
+        ref = [4.6851639, 4.7903984, 4.7903984]
+        td = self.kernel('TDDFT', ref[1:3])
         a, b = td.get_ab()
         eref = diagonalize(a, b)
-        self.assertAlmostEqual(abs(td.e[:2] - eref[:2]).max(), 0, 8)
+        self.assertAlmostEqual(abs(td.e[:2] - eref[1:3]).max(), 0, 8)
 
 
 class WaterBigBoxPBE0(unittest.TestCase):

diff --git a/pyscf/x2c/tdscf.py b/pyscf/x2c/tdscf.py
@@ -290,9 +290,9 @@ def gen_vind(self, mf=None):
             mf = self._scf
         return gen_tda_hop(mf)
 
-    def init_guess(self, mf, nstates=None, wfnsym=None):
+    def init_guess(self, mf, nstates=None, wfnsym=None, return_symmetry=False):
         assert self.wfnsym is None
-        return ghf.TDA.init_guess(self, mf, nstates, None)
+        return ghf.TDA.init_guess(self, mf, nstates, None, return_symmetry)
 
     kernel = ghf.TDA.kernel
 
@@ -313,9 +313,9 @@ def gen_vind(self, mf=None):
             mf = self._scf
         return gen_tdhf_operation(mf)
 
-    def init_guess(self, mf, nstates=None, wfnsym=None):
+    def init_guess(self, mf, nstates=None, wfnsym=None, return_symmetry=False):
         assert self.wfnsym is None
-        return ghf.TDHF.init_guess(self, mf, nstates, None)
+        return ghf.TDHF.init_guess(self, mf, nstates, None, return_symmetry)
 
     kernel = ghf.TDHF.kernel
 

diff --git a/pyscf/x2c/test/test_tdscf.py b/pyscf/x2c/test/test_tdscf.py
@@ -115,7 +115,7 @@ def test_mcol_mgga_ab_ks(self):
         mcol_m06l = dft.UKS(mol).set(xc='m06l', collinear='mcol')
         mcol_m06l._numint.spin_samples = 6
         mcol_m06l.__dict__.update(scf.chkfile.load(mf_lda.chkfile, 'scf'))
-        self._check_against_ab_ks(mcol_m06l.TDDFT(), -0.6984240332038076, 2.0192987108288794)
+        self._check_against_ab_ks(mcol_m06l.TDDFT(), -0.6984240332038076, 2.0192987108288794, 5)
 
     def _check_against_ab_ks(self, td, refa, refb, places=6):
         mf = td._scf
@@ -144,7 +144,7 @@ def _check_against_ab_ks(self, td, refa, refb, places=6):
     def test_mcol_vs_gks(self):
         with lib.temporary_env(lib.param, LIGHT_SPEED=20):
             mol = gto.M(atom='C', basis='6-31g')
-            ref = dft.RKS(mol)
+            ref = dft.UKS(mol)
             ref.xc = 'pbe'
             ref.collinear = 'mcol'
             ref._numint.spin_samples = 6
@@ -165,7 +165,7 @@ def test_mcol_vs_gks(self):
             td = mf.TDA()
             td.positive_eig_threshold = -10
             es = td.kernel(nstates=5)[0]
-            self.assertAlmostEqual(abs(es - eref).max(), 0, 7)
+            self.assertAlmostEqual(abs(es - eref).max(), 0, 6)
 
 
 if __name__ == "__main__":