本文整理汇总了Python中ase.lattice.cubic.FaceCenteredCubic.set_atomic_numbers方法的典型用法代码示例。如果您正苦于以下问题：Python FaceCenteredCubic.set_atomic_numbers方法的具体用法？Python FaceCenteredCubic.set_atomic_numbers怎么用？Python FaceCenteredCubic.set_atomic_numbers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.set_atomic_numbers方法的3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: MakeAtoms
# 需要导入模块: from ase.lattice.cubic import FaceCenteredCubic [as 别名]
# 或者: from ase.lattice.cubic.FaceCenteredCubic import set_atomic_numbers [as 别名]
def MakeAtoms(elem1, elem2=None):
if elem2 is None:
elem2 = elem1
a1 = reference_states[elem1]['a']
a2 = reference_states[elem2]['a']
a0 = (0.5 * a1**3 + 0.5 * a2**3)**(1.0/3.0) * 1.03
if ismaster:
# 50*50*50 would be big enough, but some vacancies are nice.
print "Z1 = %i, Z2 = %i, a0 = %.5f" % (elem1, elem2, a0)
atoms = FaceCenteredCubic(symbol='Cu', size=(51,51,51))
nremove = len(atoms) - 500000
assert nremove > 0
remove = np.random.choice(len(atoms), nremove, replace=False)
del atoms[remove]
if isparallel:
atoms = atoms.repeat(cpuLayout)
if elem1 != elem2:
z = atoms.get_atomic_numbers()
z[np.random.choice(len(atoms), len(atoms)/2, replace=False)] = elem2
atoms.set_atomic_numbers(z)
else:
atoms = None
if isparallel:
atoms = MakeParallelAtoms(atoms, cpuLayout)
MaxwellBoltzmannDistribution(atoms, T * units.kB)
return atoms示例2: MakeAtoms
# 需要导入模块: from ase.lattice.cubic import FaceCenteredCubic [as 别名]
# 或者: from ase.lattice.cubic.FaceCenteredCubic import set_atomic_numbers [as 别名]
def MakeAtoms(elem1, elem2=None):
if elem2 is None:
elem2 = elem1
a1 = reference_states[elem1]['a']
a2 = reference_states[elem2]['a']
a0 = (0.5 * a1**3 + 0.5 * a2**3)**(1.0/3.0) * 1.03
if ismaster:
print "Z1 = %i, Z2 = %i, a0 = %.5f" % (elem1, elem2, a0)
# 50*50*50 would be big enough, but some vacancies are nice.
atoms = FaceCenteredCubic(symbol='Cu', size=(51,51,51))
nremove = len(atoms) - 500000
assert nremove > 0
remove = np.random.choice(len(atoms), nremove, replace=False)
del atoms[remove]
if elem1 != elem2:
z = atoms.get_atomic_numbers()
z[np.random.choice(len(atoms), len(atoms)/2, replace=False)] = elem2
atoms.set_atomic_numbers(z)
if isparallel:
# Move this contribution into position
uc = atoms.get_cell()
x = mpi.world.rank % cpuLayout[0]
y = (mpi.world.rank // cpuLayout[0]) % cpuLayout[1]
z = mpi.world.rank // (cpuLayout[0] * cpuLayout[1])
assert(0 <= x < cpuLayout[0])
assert(0 <= y < cpuLayout[1])
assert(0 <= z < cpuLayout[2])
offset = x * uc[0] + y * uc[1] + z * uc[2]
new_uc = cpuLayout[0] * uc[0] + cpuLayout[1] * uc[1] + cpuLayout[2] * uc[2]
atoms.set_cell(new_uc, scale_atoms=False)
atoms.set_positions(atoms.get_positions() + offset)
# Distribute atoms. Maybe they are all on the wrong cpu, but that will
# be taken care of.
atoms = MakeParallelAtoms(atoms, cpuLayout)
MaxwellBoltzmannDistribution(atoms, T * units.kB)
return atoms示例3: ReportTest
# 需要导入模块: from ase.lattice.cubic import FaceCenteredCubic [as 别名]
# 或者: from ase.lattice.cubic.FaceCenteredCubic import set_atomic_numbers [as 别名]
break
ReportTest(("Shell %d (%d)" % (n+1, i)), globalrdf[i],
natoms*shellpop[n], 0)
n += 1
else:
ReportTest(("Between shells (%d)" % (i,)), globalrdf[i], 0, 0)
latconst, maxrdf, nbins, withemt = 3.6, 6.001, 100, False
atoms = FaceCenteredCubic(directions=[[1,0,0],[0,1,0],[0,0,1]], symbol="Cu",
size=(10,10,10), latticeconstant=latconst, debug=0)
natoms = len(atoms)
z = atoms.get_atomic_numbers()
z[100] = 47
atoms.set_atomic_numbers(z)
ReportTest("Number of atoms", natoms, 4000, 0)
if withemt:
atoms.set_calculator(EMT())
print atoms.get_potential_energy()
result = _asap.RawRDF(atoms, maxrdf, nbins, zeros(len(atoms), int32), 1,
ListOfElements(atoms))
globalrdf, rdfdict, countdict = result
print globalrdf
print rdfdict
print countdict