本文整理匯總了Python中pymatgen.io.nwchem.NwTask.dft_task方法的典型用法代碼示例。如果您正苦於以下問題：Python NwTask.dft_task方法的具體用法？Python NwTask.dft_task怎麽用？Python NwTask.dft_task使用的例子？那麽, 這裏精選的方法代碼示例或許可以為您提供幫助。您也可以進一步了解該方法所在類pymatgen.io.nwchem.NwTask的用法示例。
在下文中一共展示了NwTask.dft_task方法的3個代碼示例，這些例子默認根據受歡迎程度排序。您可以為喜歡或者感覺有用的代碼點讚，您的評價將有助於係統推薦出更棒的Python代碼示例。
示例1: setUp
# 需要導入模塊: from pymatgen.io.nwchem import NwTask [as 別名]
# 或者: from pymatgen.io.nwchem.NwTask import dft_task [as 別名]
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"])示例2: test_dft_task
# 需要導入模塊: from pymatgen.io.nwchem import NwTask [as 別名]
# 或者: from pymatgen.io.nwchem.NwTask import dft_task [as 別名]
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)示例3: test_dft_cosmo_task
# 需要導入模塊: from pymatgen.io.nwchem import NwTask [as 別名]
# 或者: from pymatgen.io.nwchem.NwTask import dft_task [as 別名]
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)