本文整理汇总了Python中ase.lattice.cubic.FaceCenteredCubic.get_calculator方法的典型用法代码示例。如果您正苦于以下问题：Python FaceCenteredCubic.get_calculator方法的具体用法？Python FaceCenteredCubic.get_calculator怎么用？Python FaceCenteredCubic.get_calculator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ase.lattice.cubic.FaceCenteredCubic的用法示例。
在下文中一共展示了FaceCenteredCubic.get_calculator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: print_version
# 需要导入模块: from ase.lattice.cubic import FaceCenteredCubic [as 别名]
# 或者: from ase.lattice.cubic.FaceCenteredCubic import get_calculator [as 别名]
if ReportTest.GetNumberOfErrors() > 10:
print "*** Too many errors - giving up! ***"
break
print_version(1)
element = "Cu"
latconst = ase.data.reference_states[ase.data.atomic_numbers[element]]['a']
atoms = FaceCenteredCubic(directions=[[1,0,0],[0,1,1],[0,0,1]], size=(9,7,5),
symbol=element, debug=0)
atoms.set_calculator(EMT(minimum_image=True))
epot = atoms.get_potential_energy()
nblist = atoms.get_calculator().get_neighborlist()
count = {}
for lst in nblist:
n = len(lst)
try:
count[n] += 1
except KeyError:
count[n] = 1
# print "Histogram:"
numbers = count.keys()
numbers.sort()
sum = 0
for i in numbers:
#print i, count[i]
sum += i*count[i]
示例2: FaceCenteredCubic
# 需要导入模块: from ase.lattice.cubic import FaceCenteredCubic [as 别名]
# 或者: from ase.lattice.cubic.FaceCenteredCubic import get_calculator [as 别名]
from asap3 import *
from ase.lattice.cubic import FaceCenteredCubic
from asap3.testtools import ReportTest
atoms = FaceCenteredCubic(directions=[[1,0,0],[0,1,0],[0,0,1]],
size=(6,6,6), symbol="Cu")
atoms.set_calculator(EMT())
f1 = atoms.get_forces()
atoms.set_calculator(EMT())
f2 = atoms.get_forces()
maxdev = abs(f2 - f1).max()
print maxdev
ReportTest("Max error 1:", maxdev, 0.0, 1e-6)
atoms2 = Atoms(atoms)
if atoms2.get_calculator() is None:
# Slightly old ase
atoms2.set_calculator(atoms.get_calculator())
f2 = atoms2.get_forces()
maxdev = abs(f2 - f1).max()
print maxdev
ReportTest("Max error 2:", maxdev, 0.0, 1e-6)
f2 = atoms.get_forces()
maxdev = abs(f2 - f1).max()
print maxdev
ReportTest("Max error 1:", maxdev, 0.0, 1e-6)