Support "mol.symmetry = 'SO3'" in Mole.build (Fix pyscf#1992)

sunqm · Feb 16, 2025 · 5e6bb8f · 5e6bb8f
1 parent ccedc56
commit 5e6bb8f
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diff --git a/pyscf/gto/test/test_mole.py b/pyscf/gto/test/test_mole.py
@@ -736,6 +736,13 @@ def test_input_symmetry1(self):
         mol1.build()
         self.assertAlmostEqual(abs(mol1._symm_axes - numpy.eye(3)[[1,2,0]]).max(), 0, 9)
 
+        mol1 = gto.M(
+            atom='He 0 0 0',
+            basis='aug-cc-pvdz',
+            symmetry='SO3'
+        )
+        self.assertEqual(mol.groupname, 'SO3')
+
     def test_symm_orb(self):
         rs = numpy.array([[.1, -.3, -.2],
                           [.3,  .1,  .8]])

diff --git a/pyscf/symm/geom.py b/pyscf/symm/geom.py
@@ -517,6 +517,9 @@ def check_symm(gpname, atoms, basis=None):
     elif gpname == 'Coov':
         coords = numpy.array([a[1] for a in atoms], dtype=float)
         return numpy.allclose(coords[:,:2], 0, atol=TOLERANCE)
+    elif gpname == 'SO3':
+        coords = numpy.array([a[1] for a in atoms], dtype=float)
+        return abs(coords).max() < TOLERANCE
 
     opdic = symm_ops(gpname)
     ops = [opdic[op] for op in OPERATOR_TABLE[gpname]]