Unit test added

MatthewRHermes · Dec 7, 2024 · f4c7dc2 · f4c7dc2
1 parent f19cfcd
commit f4c7dc2
Showing 1 changed file with 38 additions and 0 deletions.
diff --git a/tests/dkh/test_dkh.py b/tests/dkh/test_dkh.py
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+#
+# Author: Bhavnesh Jangid <email: [email protected]>
+#
+
+import unittest
+from pyscf import gto, scf
+from mrh.my_pyscf.dkh import dkh
+
+class KnownValues(unittest.TestCase):
+
+    def test_DKH2(self):
+        mol = gto.Mole(atom='''Ne 0 0 0''',basis='cc-pvdz-dk',verbose=0)
+        mol.build()
+        mfdkh = scf.RHF(mol)
+        mfdkh.get_hcore = lambda *args: dkh(mol,dkhord=2,c=137.0359895) # Orca's Speed of Light
+        mfdkh.kernel()
+        self.assertAlmostEqual(mfdkh.e_tot, -128.62532864034782, 7)
+
+    def test_DKH3(self):
+        mol = gto.Mole(atom='''Ne 0 0 0''',basis='cc-pvdz-dk',verbose=0)
+        mol.build()
+        mfdkh = scf.RHF(mol)
+        mfdkh.get_hcore = lambda *args: dkh(mol,dkhord=3,c=137.0359895) # Orca's Speed of Light
+        mfdkh.kernel()
+        self.assertAlmostEqual(mfdkh.e_tot, -128.62538501869074, 7)
+
+    def test_DKH4(self):
+        mol = gto.Mole(atom='''Ne 0 0 0''',basis='cc-pvdz-dk',verbose=0)
+        mol.build()
+        mfdkh = scf.RHF(mol)
+        mfdkh.get_hcore = lambda *args: dkh(mol,dkhord=4,c=137.0359895) # Orca's Speed of Light
+        mfdkh.kernel()
+        self.assertAlmostEqual(mfdkh.e_tot, -128.62538062385389, 7)
+
+if __name__ == "__main__":
+    print("Test for DKH Scalar Relativisitic Effects")
+    unittest.main()
+