def test_chiral_mol(self): mol1 = gto.M(atom='C 0 0 0; H 1 1 1; He -1 -1 1; Li -1 1 -1; Be 1 -1 -1') mol2 = gto.M(atom='C 0 0 0; H 1 1 1; He -1 -1 1; Be -1 1 -1; Li 1 -1 -1') self.assertTrue(gto.chiral_mol(mol1, mol2)) self.assertTrue(gto.chiral_mol(mol1)) mol1 = gto.M(atom='''H 0.9444878100 1.3265673200 0.0052917700 H 0.9444878100 -1.3265673200 0.0000000000 H -0.9444878100 0.0000000000 1.3265673200 H -0.9444878100 0.0000000000 -1.3265673200''') mol2 = gto.M(atom='''H 0.9444878100 1.3265673200 0.0000000000 H 0.9444878100 -1.3265673200 0.0052917700 H -0.9444878100 0.0000000000 1.3265673200 H -0.9444878100 0.0000000000 -1.3265673200''') self.assertTrue(gto.chiral_mol(mol1, mol2)) mol1 = gto.M(atom='''H 0.9444878100 1.3265673200 0.0052917700 H 0.9444878100 -1.3265673200 0.0000000000 H -0.9444878100 0.0000000000 1.3265673200 H -0.9444878100 0.0000000000 -1.3265673200''') self.assertTrue(gto.chiral_mol(mol1))
def test_chiral_mol(self): mol1 = gto.M(atom='C 0 0 0; H 1 1 1; He -1 -1 1; Li -1 1 -1; Be 1 -1 -1') mol2 = gto.M(atom='C 0 0 0; H 1 1 1; He -1 -1 1; Be -1 1 -1; Li 1 -1 -1') self.assertTrue(gto.chiral_mol(mol1, mol2)) self.assertTrue(gto.chiral_mol(mol1)) mol1 = gto.M(atom='''H 0.9444878100 1.3265673200 0.0052917700 H 0.9444878100 -1.3265673200 0.0000000000 H -0.9444878100 0.0000000000 1.3265673200 H -0.9444878100 0.0000000000 -1.3265673200''') mol2 = gto.M(atom='''H 0.9444878100 1.3265673200 0.0000000000 H 0.9444878100 -1.3265673200 0.0052917700 H -0.9444878100 0.0000000000 1.3265673200 H -0.9444878100 0.0000000000 -1.3265673200''') self.assertTrue(gto.chiral_mol(mol1, mol2)) mol1 = gto.M(atom='''H 0.9444878100 1.3265673200 0.0052917700 H 0.9444878100 -1.3265673200 0.0000000000 H -0.9444878100 0.0000000000 1.3265673200 H -0.9444878100 0.0000000000 -1.3265673200''') self.assertTrue(gto.chiral_mol(mol1))