本文整理汇总了Python中pylada.vasp.Vasp.species方法的典型用法代码示例。如果您正苦于以下问题：Python Vasp.species方法的具体用法？Python Vasp.species怎么用？Python Vasp.species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.species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: vasp
# 需要导入模块: from pylada.vasp import Vasp [as 别名]
# 或者: from pylada.vasp.Vasp import species [as 别名]
def vasp(Specie):
from pylada.vasp import Vasp
from pylada.vasp.specie import U, nlep
vasp = Vasp()
vasp.species = {'A': Specie([]), 'B': Specie([]), 'X': Specie([])}
for key in list(vasp._input.keys()):
if key not in ['ldau']:
del vasp._input[key]
return vasp示例2: test
# 需要导入模块: from pylada.vasp import Vasp [as 别名]
# 或者: from pylada.vasp.Vasp import species [as 别名]
def test():
from collections import namedtuple
from pickle import loads, dumps
from numpy import all, abs, array
from pylada.crystal import Structure
from pylada.vasp import Vasp
from pylada.vasp.specie import U, nlep
import pylada
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, "A") \
.add_atom(5.000000e-01, 2.500000e-01, 2.500000e-01, "A") \
.add_atom(2.500000e-01, 5.000000e-01, 2.500000e-01, "A") \
.add_atom(2.500000e-01, 2.500000e-01, 5.000000e-01, "A") \
.add_atom(8.750000e-01, 8.750000e-01, 8.750000e-01, "B") \
.add_atom(1.250000e-01, 1.250000e-01, 1.250000e-01, "B") \
.add_atom( x, x, x, "X") \
.add_atom( x, y, y, "X") \
.add_atom( y, x, y, "X") \
.add_atom( y, y, x, "X") \
.add_atom( -x, -x, -x, "X") \
.add_atom( -x, -y, -y, "X") \
.add_atom( -y, -x, -y, "X") \
.add_atom( -y, -y, -x, "X")
a = Vasp()
Specie = namedtuple('Specie', ['U'])
a.species = {'A': Specie([]), 'B': Specie([]), 'X': Specie([])}
pylada.vasp_has_nlep = False
o = a._input['ldau']
d = {'LDAU': o.__class__}
assert a.ldau == True
assert o.output_map(vasp=a, structure=structure) is None
assert eval(repr(o), d)._value == True
assert eval(repr(o), d).keyword == 'LDAU'
assert loads(dumps(o)).keyword == 'LDAU'
assert loads(dumps(o))._value
# now disables U.
a.species = {'A': Specie([U(2, 0, 0.5)]), 'B': Specie([]), 'X': Specie([])}
a.ldau = False
assert a.ldau == False
print o
assert o.output_map(vasp=a) is None
# now prints U
a.ldau = True
map = o.output_map(vasp=a, structure=structure)
assert map['LDAU'] == '.TRUE.'
assert map['LDAUTYPE'] == '2'
assert all(abs(array(map['LDUJ'].split(), dtype='float64')) < 1e-8)
assert all(abs(array(map['LDUU'].split(), dtype='float64')-[0.5, 0, 0]) < 1e-8)
assert all(abs(array(map['LDUL'].split(), dtype='float64')-[0, -1, -1]) < 1e-8)
a.species = {'A': Specie([U(2, 0, 0.5)]), 'B': Specie([U(2, 1, 0.6)]), 'X': Specie([])}
map = o.output_map(vasp=a, structure=structure)
assert map['LDAU'] == '.TRUE.'
assert map['LDAUTYPE'] == '2'
assert all(abs(array(map['LDUJ'].split(), dtype='float64')) < 1e-8)
assert all(abs(array(map['LDUU'].split(), dtype='float64')-[0.5, 0, 0.6]) < 1e-8)
assert all(abs(array(map['LDUL'].split(), dtype='float64')-[0, -1, 1]) < 1e-8)
# now tries NLEP
pylada.vasp_has_nlep = True
a.species = {'A': Specie([U(2, 0, 0.5)]), 'B': Specie([U(2, 0, -0.5), nlep(2, 1, -1.0)]), 'X': Specie([])}
a.ldau = False
assert a.ldau == False
assert o.output_map(vasp=a) is None
a.ldau = True
map = o.output_map(vasp=a, structure=structure)
assert map['LDAU'] == '.TRUE.'
assert map['LDAUTYPE'] == '2'
assert all(abs(array(map['LDUL1'].split(), dtype='float64')-[0, -1, 0]) < 1e-8)
assert all(abs(array(map['LDUU1'].split(), dtype='float64')-[0.5, 0, -0.5]) < 1e-8)
assert all(abs(array(map['LDUJ1'].split(), dtype='float64')-[0, 0, 0]) < 1e-8)
assert all(abs(array(map['LDUO1'].split(), dtype='float64')-[1, 1, 1]) < 1e-8)
assert all(abs(array(map['LDUL2'].split(), dtype='float64')-[-1, -1, 1]) < 1e-8)
assert all(abs(array(map['LDUU2'].split(), dtype='float64')-[0, 0, -1.0]) < 1e-8)
assert all(abs(array(map['LDUJ2'].split(), dtype='float64')-[0, 0, 0]) < 1e-8)
assert all(abs(array(map['LDUO2'].split(), dtype='float64')-[1, 1, 2]) < 1e-8)
a.species = {'A': Specie([U(2, 0, 0.5)]), 'B': Specie([U(2, 0, -0.5), nlep(2, 2, -1.0, -3.0)]), 'X': Specie([])}
a.ldau = True
map = o.output_map(vasp=a, structure=structure)
assert map['LDAU'] == '.TRUE.'
assert map['LDAUTYPE'] == '2'
assert all(abs(array(map['LDUL1'].split(), dtype='float64')-[0, -1, 0]) < 1e-8)
assert all(abs(array(map['LDUU1'].split(), dtype='float64')-[0.5, 0, -0.5]) < 1e-8)
assert all(abs(array(map['LDUJ1'].split(), dtype='float64')-[0, 0, 0]) < 1e-8)
assert all(abs(array(map['LDUO1'].split(), dtype='float64')-[1, 1, 1]) < 1e-8)
assert all(abs(array(map['LDUL2'].split(), dtype='float64')-[-1, -1, 2]) < 1e-8)
assert all(abs(array(map['LDUU2'].split(), dtype='float64')-[0, 0, -1.0]) < 1e-8)
assert all(abs(array(map['LDUJ2'].split(), dtype='float64')-[0, 0, -3.0]) < 1e-8)
assert all(abs(array(map['LDUO2'].split(), dtype='float64')-[1, 1, 3]) < 1e-8)