Python NwTask.dft_task Examples

Example #1

    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"])

Example #2

 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)

Example #3

File: test_nwchemio.py Project: isayev/pymatgen

 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"])

Example #4

    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)

Example #5

    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)

Example #6

File: test_nwchemio.py Project: akashneo/pymatgen

    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)

Example #7

File: test_nwchemio.py Project: akashneo/pymatgen

    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)