def setUp(self): tasks = [ NwTask.dft_task(mol, operation="optimize", xc="b3lyp", basis_set="6-31++G*"), NwTask.dft_task(mol, operation="freq", xc="b3lyp", basis_set="6-31++G*"), NwTask.dft_task(mol, operation="energy", xc="b3lyp", basis_set="6-311++G**"), NwTask.dft_task(mol, charge=mol.charge + 1, operation="energy", xc="b3lyp", basis_set="6-311++G**"), NwTask.dft_task(mol, charge=mol.charge - 1, operation="energy", xc="b3lyp", basis_set="6-311++G**") ] self.nwi = NwInput(mol, tasks, geometry_options=["units", "angstroms", "noautoz"], memory_options="total 1000 mb") self.nwi_symm = NwInput( mol, tasks, geometry_options=["units", "angstroms", "noautoz"], symmetry_options=["c1"])
def setUp(self): tasks = [ NwTask.dft_task(mol, operation="optimize", xc="b3lyp", basis_set="6-31++G*"), NwTask.dft_task(mol, operation="freq", xc="b3lyp", basis_set="6-31++G*"), NwTask.dft_task(mol, operation="energy", xc="b3lyp", basis_set="6-311++G**"), NwTask.dft_task(mol, charge=mol.charge + 1, operation="energy", xc="b3lyp", basis_set="6-311++G**"), NwTask.dft_task(mol, charge=mol.charge - 1, operation="energy", xc="b3lyp", basis_set="6-311++G**") ] self.nwi = NwInput(mol, tasks)
def setUp(self): tasks = [ NwTask.dft_task(mol, operation="optimize", xc="b3lyp", basis_set="6-31++G*"), NwTask.dft_task(mol, operation="freq", xc="b3lyp", basis_set="6-31++G*"), NwTask.dft_task(mol, operation="energy", xc="b3lyp", basis_set="6-311++G**"), NwTask.dft_task(mol, charge=mol.charge + 1, operation="energy", xc="b3lyp", basis_set="6-311++G**"), NwTask.dft_task(mol, charge=mol.charge - 1, operation="energy", xc="b3lyp", basis_set="6-311++G**") ] self.nwi = NwInput(mol, tasks, geometry_options=["units", "angstroms", "noautoz"])
def test_dft_cosmo_task(self): task = NwTask.dft_task( mol, charge=mol.charge, operation="energy", xc="b3lyp", basis_set="6-311++G**", alternate_directives={'cosmo': { "dielec": 78.0 }}) ans = """title "H4C1 dft energy" charge 0 basis C library "6-311++G**" H library "6-311++G**" end dft mult 1 xc b3lyp end cosmo dielec 78.0 end task dft energy""" self.assertEqual(str(task), ans)
def test_dft_task(self): task = NwTask.dft_task(mol, charge=1, operation="energy") ans = """title "H4C1 dft energy" charge 1 basis C library "6-31g" H library "6-31g" end dft mult 2 xc b3lyp end task dft energy""" self.assertEqual(str(task), ans)
def test_dft_task(self): task = NwTask.dft_task(mol, charge=1, operation="energy") ans = """title "H4C1 dft energy" charge 1 basis H library "6-31g" C library "6-31g" end dft xc b3lyp mult 2 end task dft energy""" self.assertEqual(str(task), ans)
def test_dft_cosmo_task(self): task = NwTask.dft_task( mol, charge=mol.charge, operation="energy", xc="b3lyp", basis_set="6-311++G**", alternate_directives={'cosmo': {"dielec": 78.0}}) ans = """title "H4C1 dft energy" charge 0 basis H library "6-311++G**" C library "6-311++G**" end dft xc b3lyp mult 1 end cosmo dielec 78.0 end task dft energy""" self.assertEqual(str(task), ans)