add the lindep in unit tests

bytedance · Feb 14, 2025 · dc18bd9 · dc18bd9
1 parent 08731c7
commit dc18bd9
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Showing 3 changed files with 22 additions and 1 deletion.
diff --git a/gpu4pyscf/tdscf/tests/test_tdrhf.py b/gpu4pyscf/tdscf/tests/test_tdrhf.py
@@ -83,6 +83,7 @@ def test_tdhf_singlet(self):
         nstates = self.nstates
         td = mf.TDHF().set(nstates=nstates)
         assert td.device == 'gpu'
+        td.lindep=1.0E-6
         e = td.kernel()[0]
         ref = [11.8348584, 11.8348584, 16.6630381]
         self.assertAlmostEqual(abs(e[:len(ref)] * 27.2114 - ref).max(), 0, 5)
@@ -91,6 +92,7 @@ def test_tdhf_singlet(self):
 
         df_mf = self.df_mf
         td = df_mf.TDHF().set(nstates=nstates)
+        td.lindep=1.0E-6
         e = td.kernel()[0]
         ref = td.to_cpu().kernel()[0][:3]
         self.assertAlmostEqual(abs(e[:len(ref)] - ref).max(), 0, 7)
@@ -103,6 +105,7 @@ def test_tdhf_triplet(self):
         td = mf.TDHF().set(nstates=nstates)
         assert td.device == 'gpu'
         td.singlet = False
+        td.lindep=1.0E-6
         e = td.kernel()[0]
         ref = [10.8919091, 10.8919091, 12.6343507]
         self.assertAlmostEqual(abs(e[:len(ref)] * 27.2114 - ref).max(), 0, 5)
@@ -112,6 +115,7 @@ def test_tdhf_triplet(self):
         df_mf = self.df_mf
         td = df_mf.TDHF().set(nstates=nstates)
         td.singlet = False
+        td.lindep=1.0E-6
         e = td.kernel()[0]
         ref = td.to_cpu().kernel()[0][:3]
         self.assertAlmostEqual(abs(e[:len(ref)] - ref).max(), 0, 7)

diff --git a/gpu4pyscf/tdscf/tests/test_tdrks.py b/gpu4pyscf/tdscf/tests/test_tdrks.py
@@ -31,7 +31,7 @@ def setUpClass(cls):
         cls.mol = mol.build()
 
         cls.mf = mf = mol.RHF().to_gpu().run()
-        cls.td_hf = mf.TDHF().run(conv_tol=1e-6)
+        cls.td_hf = mf.TDHF().run(conv_tol=1e-6, lindep=1.0E-6)
 
         mf_lda = mol.RKS().to_gpu().density_fit()
         mf_lda.xc = 'lda, vwn'
@@ -64,6 +64,7 @@ def test_nohbrid_lda(self):
         mf_lda = self.mf_lda
         td = mf_lda.CasidaTDDFT()
         assert td.device == 'gpu'
+        td.lindep=1.0E-6
         es = td.kernel(nstates=5)[0]
         ref = td.to_cpu().kernel(nstates=5)[0]
         self.assertAlmostEqual(abs(es - ref).max(), 0, 5)
@@ -73,6 +74,7 @@ def test_nohbrid_b88p86(self):
         mf_bp86 = self.mf_bp86
         td = mf_bp86.CasidaTDDFT()
         assert td.device == 'gpu'
+        td.lindep=1.0E-6
         es = td.kernel(nstates=5)[0]
         ref = td.to_cpu().kernel()[0]
         self.assertAlmostEqual(abs(es - ref).max(), 0, 8)
@@ -82,6 +84,7 @@ def test_tddft_lda(self):
         mf_lda = self.mf_lda
         td = mf_lda.TDDFT()
         assert td.device == 'gpu'
+        td.lindep=1.0E-6
         es = td.kernel(nstates=5)[0]
         ref = td.to_cpu().kernel(nstates=5)[0]
         self.assertAlmostEqual(abs(es - ref).max(), 0, 8)
@@ -92,6 +95,7 @@ def test_tddft_b88p86(self):
         td = mf_bp86.TDDFT()
         assert td.device == 'gpu'
         td.conv_tol = 1e-5
+        td.lindep=1.0E-6
         es = td.kernel(nstates=5)[0]
         ref = td.to_cpu().kernel(nstates=5)[0]
         self.assertAlmostEqual(abs(es - ref).max(), 0, 8)
@@ -101,6 +105,7 @@ def test_tddft_b3lyp(self):
         mf_b3lyp = self.mf_b3lyp
         td = mf_b3lyp.TDDFT()
         assert td.device == 'gpu'
+        td.lindep=1.0E-6
         es = td.kernel(nstates=5)[0]
         ref = td.to_cpu().kernel(nstates=5)[0]
         self.assertAlmostEqual(abs(es - ref).max(), 0, 8)
@@ -113,6 +118,7 @@ def test_tddft_camb3lyp(self):
         td = mf.TDDFT().to_gpu()
         assert td.device == 'gpu'
         td.conv_tol = 1e-5
+        td.lindep=1.0E-6
         es = td.kernel(nstates=4)[0]
         e_ref = td.to_cpu().kernel(nstates=4)[0]
         self.assertAlmostEqual(abs(es[:3]-e_ref[:3]).max(), 0, 8)
@@ -127,6 +133,7 @@ def test_tda_b3lypg(self):
         mf.scf()
         td = mf.TDA().to_gpu()
         assert td.device == 'gpu'
+        td.lindep=1.0E-6
         es = td.kernel(nstates=5)[0]
         ref = td.to_cpu().kernel(nstates=5)[0]
         self.assertAlmostEqual(abs(es - ref).max(), 0, 8)
@@ -136,6 +143,7 @@ def test_tda_lda(self):
         mf_lda = self.mf_lda
         td = mf_lda.TDA()
         assert td.device == 'gpu'
+        td.lindep=1.0E-6
         es = td.kernel(nstates=5)[0]
         ref = td.to_cpu().kernel(nstates=5)[0]
         self.assertAlmostEqual(abs(es - ref).max(), 0, 8)
@@ -146,6 +154,7 @@ def test_tda_b3lyp_triplet(self):
         td = mf_b3lyp.TDA()
         assert td.device == 'gpu'
         td.singlet = False
+        td.lindep=1.0E-6
         es = td.kernel(nstates=5)[0]
         ref = td.to_cpu().kernel(nstates=5)[0]
         self.assertAlmostEqual(abs(es - ref).max(), 0, 8)
@@ -157,6 +166,7 @@ def test_tda_lda_triplet(self):
         td = mf_lda.TDA()
         assert td.device == 'gpu'
         td.singlet = False
+        td.lindep=1.0E-6
         es = td.kernel(nstates=6)[0]
         ref = td.to_cpu().kernel(nstates=6)[0]
         self.assertAlmostEqual(abs(es - ref).max(), 0, 8)
@@ -167,6 +177,7 @@ def test_tddft_b88p86_triplet(self):
         td = mf_bp86.TDDFT()
         assert td.device == 'gpu'
         td.singlet = False
+        td.lindep=1.0E-6
         es = td.kernel(nstates=5)[0]
         ref = td.to_cpu().kernel(nstates=5)[0]
         self.assertAlmostEqual(abs(es - ref).max(), 0, 8)
@@ -179,6 +190,7 @@ def test_tda_rsh(self):
         mf.kernel()
         mf.cphf_grids = mf.grids
         td = mf.TDA().to_gpu()
+        td.lindep=1.0E-6
         assert td.device == 'gpu'
         e_td = td.set(nstates=5).kernel()[0]
         ref = td.to_cpu().kernel(nstates=5)[0]
@@ -189,6 +201,7 @@ def test_tda_m06l_singlet(self):
         mf_m06l = self.mf_m06l
         td = mf_m06l.TDA()
         assert td.device == 'gpu'
+        td.lindep=1.0E-6
         es = td.kernel(nstates=5)[0]
         ref = td.to_cpu().kernel(nstates=5)[0]
         self.assertAlmostEqual(abs(es - ref).max(), 0, 8)
@@ -197,6 +210,7 @@ def test_tda_m06l_singlet(self):
     def test_analyze(self):
         td_hf = self.td_hf
         assert td_hf.device == 'gpu'
+        td_hf.lindep=1.0E-6
         f = td_hf.oscillator_strength(gauge='length')
         self.assertAlmostEqual(lib.fp(f), -0.13908774016795605, 5)
         f = td_hf.oscillator_strength(gauge='velocity', order=2)
@@ -240,6 +254,7 @@ def test_reset(self):
         mol = self.mol
         td = mol.RHF().newton().TDHF().to_gpu()
         assert td.device == 'gpu'
+        td.lindep=1.0E-6
         td.reset(mol1)
         self.assertTrue(td.mol is mol1)
         self.assertTrue(td._scf.mol is mol1)

diff --git a/gpu4pyscf/tdscf/tests/test_tduhf.py b/gpu4pyscf/tdscf/tests/test_tduhf.py
@@ -61,6 +61,7 @@ def test_tda(self):
     def test_tdhf(self):
         mf = self.mf
         td = mf.TDHF()
+        td.lindep = 1e-6
         assert td.device == 'gpu'
         td.nstates = 5
         td.conv_tol = 1e-5
@@ -84,6 +85,7 @@ def test_tda1(self):
     def test_tdhf1(self):
         mf1 = self.mf1
         td = mf1.TDHF()
+        td.lindep = 1e-6
         assert td.device == 'gpu'
         td.nstates = 4
         e = td.kernel()[0]