Python chiral_mol示例

示例#1

文件： test_mole.py 项目： berquist/pyscf

    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))

示例#2

    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))