def test_same_mol2(self):
mol1 = gto.M(atom='H 0.0052917700 0.0000000000 -0.8746076326; F 0.0000000000 0.0000000000 0.0464013747')
mol2 = gto.M(atom='H 0.0000000000 0.0000000000 -0.8746076326; F 0.0052917700 0.0000000000 0.0464013747')
self.assertTrue(gto.same_mol(mol1, mol2))
mol1 = gto.M(atom='H 0.0052917700 0.0000000000 -0.8693158626; F 0.0000000000 0.0000000000 0.0464013747')
mol2 = gto.M(atom='H 0.0000000000 0.0052917700 -0.8693158626; F 0.0000000000 0.0000000000 0.0464013747')
mol3 = gto.M(atom='H 0.0000000000 0.0000000000 -0.8693158626; F 0.0052917700 0.0000000000 0.0464013747')
mol4 = gto.M(atom='H -0.0052917700 0.0000000000 -0.8746076326; F 0.0000000000 0.0000000000 0.0411096047')
mols = (mol1, mol2, mol3, mol4)
for i,mi in enumerate(mols):
for j in range(i):
self.assertTrue(gto.same_mol(mols[i], mols[j]))
mol1 = gto.M(atom='''H 0.0000000000 0.0000000000 0.0000000000
H 0.9497795800 1.3265673200 0.0000000000
H 0.9444878100 -1.3265673200 0.0000000000
H1 -0.9444878100 0.0000000000 1.3265673200
H1 -0.9444878100 0.0000000000 -1.3265673200''', basis={'H':'sto3g', 'H1':'sto3g'}, charge=1)
mol2 = gto.M(atom='''H 0.0000000000 0.0000000000 0.0000000000
H 0.9444878100 1.3265673200 0.0000000000
H 0.9497795800 -1.3265673200 0.0000000000
H1 -0.9444878100 0.0000000000 1.3265673200
H1 -0.9444878100 0.0000000000 -1.3265673200''', basis={'H':'sto3g', 'H1':'sto3g'}, charge=1)
self.assertTrue(gto.same_mol(mol1, mol2))
self.assertEqual(len(gto.atom_types(mol1._atom)), 2)
mol3 = gto.M(atom='''H 0.0000000000 0.0000000000 0.0000000000
H1 0.9497795800 1.3265673200 0.0000000000
H1 0.9444878100 -1.3265673200 0.0000000000
H1 -0.9444878100 0.0000000000 1.3265673200
H1 -0.9444878100 0.0000000000 -1.3265673200''', basis={'H':'sto3g', 'H1':'321g'}, charge=1)
self.assertTrue(not gto.same_mol(mol3, mol2))
def test_same_mol2(self):
mol1 = gto.M(atom='H 0.0052917700 0.0000000000 -0.8746076326; F 0.0000000000 0.0000000000 0.0464013747')
mol2 = gto.M(atom='H 0.0000000000 0.0000000000 -0.8746076326; F 0.0052917700 0.0000000000 0.0464013747')
self.assertTrue(gto.same_mol(mol1, mol2))
mol1 = gto.M(atom='H 0.0052917700 0.0000000000 -0.8693158626; F 0.0000000000 0.0000000000 0.0464013747')
mol2 = gto.M(atom='H 0.0000000000 0.0052917700 -0.8693158626; F 0.0000000000 0.0000000000 0.0464013747')
mol3 = gto.M(atom='H 0.0000000000 0.0000000000 -0.8693158626; F 0.0052917700 0.0000000000 0.0464013747')
mol4 = gto.M(atom='H -0.0052917700 0.0000000000 -0.8746076326; F 0.0000000000 0.0000000000 0.0411096047')
mols = (mol1, mol2, mol3, mol4)
for i,mi in enumerate(mols):
for j in range(i):
self.assertTrue(gto.same_mol(mols[i], mols[j]))
mol1 = gto.M(atom='''H 0.0000000000 0.0000000000 0.0000000000
H 0.9497795800 1.3265673200 0.0000000000
H 0.9444878100 -1.3265673200 0.0000000000
H1 -0.9444878100 0.0000000000 1.3265673200
H1 -0.9444878100 0.0000000000 -1.3265673200''', basis={'H':'sto3g', 'H1':'sto3g'}, charge=1)
mol2 = gto.M(atom='''H 0.0000000000 0.0000000000 0.0000000000
H 0.9444878100 1.3265673200 0.0000000000
H 0.9497795800 -1.3265673200 0.0000000000
H1 -0.9444878100 0.0000000000 1.3265673200
H1 -0.9444878100 0.0000000000 -1.3265673200''', basis={'H':'sto3g', 'H1':'sto3g'}, charge=1)
self.assertTrue(gto.same_mol(mol1, mol2))
self.assertEqual(len(gto.atom_types(mol1._atom)), 2)
mol3 = gto.M(atom='''H 0.0000000000 0.0000000000 0.0000000000
H1 0.9497795800 1.3265673200 0.0000000000
H1 0.9444878100 -1.3265673200 0.0000000000
H1 -0.9444878100 0.0000000000 1.3265673200
H1 -0.9444878100 0.0000000000 -1.3265673200''', basis={'H':'sto3g', 'H1':'321g'}, charge=1)
self.assertTrue(not gto.same_mol(mol3, mol2))
