本文整理汇总了Python中pylada.vasp.Vasp.nelect方法的典型用法代码示例。如果您正苦于以下问题：Python Vasp.nelect方法的具体用法？Python Vasp.nelect怎么用？Python Vasp.nelect使用的例子？那么恭喜您, 这里精选的方法代码示例或许可以为您提供帮助。您也可以进一步了解该方法所在类pylada.vasp.Vasp的用法示例。
在下文中一共展示了Vasp.nelect方法的1个代码示例，这些例子默认根据受欢迎程度排序。您可以为喜欢或者感觉有用的代码点赞，您的评价将有助于系统推荐出更棒的Python代码示例。
示例1: test_nelect
# 需要导入模块: from pylada.vasp import Vasp [as 别名]
# 或者: from pylada.vasp.Vasp import nelect [as 别名]
def test_nelect():
from os.path import dirname
from pickle import loads, dumps
from pylada.vasp import Vasp
from pylada.crystal import Structure
structure = Structure([[0, 0.5, 0.5], [0.5, 0, 0.5], [0.5, 0.5, 0]],
scale=5.43, name='has a name')\
.add_atom(0, 0, 0, "Si")\
.add_atom(0.25, 0.25, 0.25, "Si")
a = Vasp()
a.add_specie = "Si", "{0}/pseudos/Si".format(dirname(__file__))
assert a.extraelectron is None
assert a._input['extraelectron'].output_map() is None
assert a._input['nelect'].output_map() is None
a.extraelectron = 0
assert a.extraelectron == 0
assert a.nelect is None
assert a._input['extraelectron'].output_map() is None
assert a._input['nelect'].output_map() is None
a.extraelectron = 1
assert a.extraelectron == 1
assert a.nelect is None
assert 'nelect' in a._input['extraelectron'].output_map(vasp=a, structure=structure)
assert abs(float(a._input['extraelectron'].output_map(
vasp=a, structure=structure)['nelect']) - 9.0) < 1e-8
assert a._input['nelect'].output_map() is None
a.nelect = 1
a.extraelectron = -1
assert a.extraelectron == -1
assert a.nelect is None
assert 'nelect' in a._input['extraelectron'].output_map(vasp=a, structure=structure)
assert abs(float(a._input['extraelectron'].output_map(
vasp=a, structure=structure)['nelect']) - 7.0) < 1e-8
assert a._input['nelect'].output_map() is None
o = a._input['extraelectron']
d = {'ExtraElectron': o.__class__}
assert repr(eval(repr(o), d)) == repr(o)
assert abs(float(eval(repr(o), d).output_map(
vasp=a, structure=structure)['nelect']) - 7.0) < 1e-8
assert repr(loads(dumps(o))) == repr(o)
a.nelect = 8
assert a.nelect == 8
assert a.extraelectron is None
assert 'nelect' in a._input['nelect'].output_map()
assert abs(float(a._input['nelect'].output_map()['nelect']) - 8.0) < 1e-8
assert a._input['extraelectron'].output_map() is None
o = a._input['nelect']
d = {'NElect': o.__class__}
assert repr(eval(repr(o), d)) == repr(o)
assert abs(float(eval(repr(o), d).output_map()['nelect']) - 8.0) < 1e-8
assert repr(loads(dumps(o))) == repr(o)