本文整理汇总了Python中pylada.vasp.Vasp.ispin方法的典型用法代码示例。如果您正苦于以下问题：Python Vasp.ispin方法的具体用法？Python Vasp.ispin怎么用？Python Vasp.ispin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.ispin方法的2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_choice
# 需要导入模块: from pylada.vasp import Vasp [as 别名]
# 或者: from pylada.vasp.Vasp import ispin [as 别名]
def test_choice():
from pickle import loads, dumps
from pylada.vasp import Vasp
a = Vasp()
assert a.ispin is None
assert a._input['ispin'].keyword == 'ispin'
assert a._input['ispin'].output_map() is None
a.ispin = 1
assert a.ispin == 1
assert 'ispin' in a._input['ispin'].output_map()
assert a._input['ispin'].output_map()['ispin'] == '1'
a.ispin = 2
assert a.ispin == 2
assert 'ispin' in a._input['ispin'].output_map()
assert a._input['ispin'].output_map()['ispin'] == '2'
a.ispin = None
assert a.ispin is None
assert a._input['ispin'].keyword == 'ispin'
assert a._input['ispin'].output_map() is None
try:
a.ispin = 5
except:
pass
else:
raise RuntimeError()
a.ispin = '1'
assert a.ispin == 1
a.ispin = '2'
assert a.ispin == 2
try:
a.ispin = '3'
except:
pass
else:
raise RuntimeError()
a.ispin = None
o = a._input['ispin']
d = {'ChoiceKeyword': o.__class__}
assert repr(eval(repr(o), d)) == repr(o)
assert eval(repr(o), d).output_map() is None
assert repr(loads(dumps(o))) == repr(o)
a.ispin = 2
o = a._input['ispin']
assert repr(eval(repr(o), d)) == repr(o)
assert eval(repr(o), d).output_map()['ispin'] == '2'
assert repr(loads(dumps(o))) == repr(o)示例2: test_magmom
# 需要导入模块: from pylada.vasp import Vasp [as 别名]
# 或者: from pylada.vasp.Vasp import ispin [as 别名]
def test_magmom():
from pickle import loads, dumps
from pylada.crystal.cppwrappers import Structure
from pylada.vasp import Vasp
u = 0.25
x, y = u, 0.25-u
structure = Structure([[0,0.5,0.5],[0.5,0,0.5],[0.5,0.5,0]]) \
.add_atom(5.000000e-01, 5.000000e-01, 5.000000e-01, "Mg") \
.add_atom(5.000000e-01, 2.500000e-01, 2.500000e-01, "Mg") \
.add_atom(2.500000e-01, 5.000000e-01, 2.500000e-01, "Mg") \
.add_atom(2.500000e-01, 2.500000e-01, 5.000000e-01, "Mg") \
.add_atom(8.750000e-01, 8.750000e-01, 8.750000e-01, "Al") \
.add_atom(1.250000e-01, 1.250000e-01, 1.250000e-01, "Al") \
.add_atom( x, x, x, "O") \
.add_atom( x, y, y, "O") \
.add_atom( y, x, y, "O") \
.add_atom( y, y, x, "O") \
.add_atom( -x, -x, -x, "O") \
.add_atom( -x, -y, -y, "O") \
.add_atom( -y, -x, -y, "O") \
.add_atom( -y, -y, -x, "O")
for atom in structure:
if atom.type == 'Mg': atom.magmom = -1e0
vasp = Vasp()
vasp.magmom = None
assert vasp.magmom is None
assert vasp._input['magmom'].keyword == 'MAGMOM'
assert vasp._input['magmom'].output_map(vasp=vasp, structure=structure) is None
# ispin == 1
vasp.magmom = True
vasp.ispin = 1
assert vasp._input['magmom'].output_map(vasp=vasp, structure=structure) is None
# ispins == 2, magmom == False
vasp.ispin = 2
vasp.magmom = None
assert vasp._input['magmom'].output_map(vasp=vasp, structure=structure) is None
vasp.magmom = False
assert vasp._input['magmom'].output_map(vasp=vasp, structure=structure) is None
# now for real print
vasp.magmom = True
assert 'MAGMOM' in vasp._input['magmom'].output_map(vasp=vasp, structure=structure)
assert vasp._input['magmom'].output_map(vasp=vasp, structure=structure)['MAGMOM'] == '4*-1.00 2*0.00 8*0.00'
# now print a string directly.
vasp.magmom = 'hello'
assert vasp.magmom == 'hello'
assert 'MAGMOM' in vasp._input['magmom'].output_map(vasp=vasp, structure=structure)
assert vasp._input['magmom'].output_map(vasp=vasp, structure=structure)['MAGMOM'] == 'hello'
# check repr
assert repr(vasp._input['magmom']) == "Magmom(value='hello')"
# check pickling
assert repr(loads(dumps(vasp._input['magmom']))) == "Magmom(value='hello')"
# more tests.
for atom, mag in zip(structure, [1, -1, 1, 1]):
if atom.type == 'Mg': atom.magmom = mag
for atom, mag in zip(structure, [0.5, 0.5]):
if atom.type == 'Al': atom.magmom = mag
vasp.magmom = True
assert 'MAGMOM' in vasp._input['magmom'].output_map(vasp=vasp, structure=structure)
assert vasp._input['magmom'].output_map(vasp=vasp, structure=structure)['MAGMOM'] == '1.00 -1.00 2*1.00 2*0.00 8*0.00'