def test_validator_and_get_pao_block(): pao_man = PaoManager() with pytest.raises(RuntimeError): pao_man.get_pao_block() pao_man.name = "Si" with pytest.raises(RuntimeError): pao_man.get_pao_block() pao_man._gen_dict = {3: {0: {1: 4.05}}} with pytest.raises(RuntimeError): pao_man.get_pao_block() pao_man._pol_dict = {} assert pao_man.get_pao_block() == "Si 1\n n=3 0 1 \n 7.6533504667600045" pao_man._gen_dict = {} with pytest.raises(RuntimeError): pao_man.get_pao_block()
def test_change_all_radius(): pao_man = PaoManager() pao_man.name = "Si" pao_man._gen_dict = {3: {0: {1: 4.05}}} pao_man._pol_dict = {3: {0: {1: 4.05}}} pao_man.change_all_radius(2) assert pao_man._gen_dict == {3: {0: {1: 4.131}}} assert pao_man._pol_dict == {3: {0: {1: 4.131}}}
def test_reset_radius(): pao_man = PaoManager() pao_man.name = "Si" pao_man._gen_dict = {3: {0: {1: 4.05}}} pao_man._pol_dict = {3: {0: {1: 4.05}}} with pytest.raises(ValueError): pao_man.reset_radius("Bohr", 0.0, 3, 1, 2) pao_man.reset_radius("Bohr", 0.0, 3, 0, 1) assert pao_man._gen_dict == {3: {0: {1: 0.0}}} assert pao_man._pol_dict == {3: {0: {1: 0.0}}}
def test_add_polarization(): pao_man = PaoManager() pao_man.name = "Si" pao_man._gen_dict = {3: {0: {1: 4.05}}} pao_man._pol_dict = {3: {0: {1: 4.05}}} with pytest.raises(ValueError): pao_man.add_polarization(3, 1) pao_man.add_polarization(3, 0) assert pao_man._pol_dict == {3: {0: {1: 4.05, 2: 0.0}}} assert pao_man.pao_size() == "SZDP"
def test_add_orbital(): pao_man = PaoManager() pao_man.name = "Si" pao_man._gen_dict = {3: {0: {1: 4.05}}} pao_man._pol_dict = {3: {0: {1: 4.05}}} with pytest.raises(ValueError): pao_man.add_orbital("Bohr", 0.0, 3, 1, 2) pao_man.add_orbital("Bohr", 0.0, 3, 0, 2) assert pao_man._gen_dict == {3: {0: {1: 4.05, 2: 0.0}}} assert pao_man.pao_size() == "DZP"
def test_remove_orbital(): pao_man = PaoManager() pao_man.name = "Si" pao_man._gen_dict = {3: {0: {1: 4.05, 2: 0.0}}} pao_man._pol_dict = {3: {0: {1: 4.05}}} with pytest.raises(ValueError): pao_man.remove_orbital(3, 1, 1) with pytest.raises(ValueError): pao_man.remove_orbital(3, 0, 1) pao_man.remove_orbital(3, 0, 2) assert pao_man._gen_dict == {3: {0: {1: 4.05}}} assert pao_man._pol_dict == {3: {0: {1: 4.05}}} assert pao_man.pao_size() == "SZP" pao_man.remove_orbital(3, 0, 1) assert pao_man._gen_dict == {} assert pao_man._pol_dict == {}