本文整理汇总了Python中gpaw.xc.XC.get_functional方法的典型用法代码示例。如果您正苦于以下问题：Python XC.get_functional方法的具体用法？Python XC.get_functional怎么用？Python XC.get_functional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gpaw.xc.XC的用法示例。
在下文中一共展示了XC.get_functional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: __init__
# 需要导入模块: from gpaw.xc import XC [as 别名]
# 或者: from gpaw.xc.XC import get_functional [as 别名]
class OmegaMatrix:
"""
Omega matrix in Casidas linear response formalism
Parameters
- calculator: the calculator object the ground state calculation
- kss: the Kohn-Sham singles object
- xc: the exchange correlation approx. to use
- derivativeLevel: which level i of d^i Exc/dn^i to use
- numscale: numeric epsilon for derivativeLevel=0,1
- filehandle: the oject can be read from a filehandle
- txt: output stream or file name
- finegrid: level of fine grid to use. 0: nothing, 1 for poisson only,
2 everything on the fine grid
"""
def __init__(self,
calculator=None,
kss=None,
xc=None,
derivativeLevel=None,
numscale=0.001,
filehandle=None,
txt=None,
finegrid=2,
eh_comm=None,
):
if not txt and calculator:
txt = calculator.txt
self.txt, firsttime = initialize_text_stream(txt, mpi.rank)
if eh_comm == None:
eh_comm = mpi.serial_comm
self.eh_comm = eh_comm
if filehandle is not None:
self.kss = kss
self.read(fh=filehandle)
return None
self.fullkss = kss
self.finegrid = finegrid
if calculator is None:
return
self.paw = calculator
wfs = self.paw.wfs
# handle different grid possibilities
self.restrict = None
self.poisson = PoissonSolver(nn=self.paw.hamiltonian.poisson.nn)
if finegrid:
self.poisson.set_grid_descriptor(self.paw.density.finegd)
self.poisson.initialize()
self.gd = self.paw.density.finegd
if finegrid == 1:
self.gd = wfs.gd
else:
self.poisson.set_grid_descriptor(wfs.gd)
self.poisson.initialize()
self.gd = wfs.gd
self.restrict = Transformer(self.paw.density.finegd, wfs.gd,
self.paw.input_parameters.stencils[1]
).apply
if xc == 'RPA':
xc = None # enable RPA as keyword
if xc is not None:
self.xc = XC(xc)
self.xc.initialize(self.paw.density, self.paw.hamiltonian,
wfs, self.paw.occupations)
# check derivativeLevel
if derivativeLevel is None:
derivativeLevel= \
self.xc.get_functional().get_max_derivative_level()
self.derivativeLevel = derivativeLevel
# change the setup xc functional if needed
# the ground state calculation may have used another xc
if kss.npspins > kss.nvspins:
spin_increased = True
else:
spin_increased = False
else:
self.xc = None
self.numscale = numscale
self.singletsinglet = False
if kss.nvspins<2 and kss.npspins<2:
# this will be a singlet to singlet calculation only
self.singletsinglet=True
nij = len(kss)
self.Om = np.zeros((nij,nij))
self.get_full()
#.........这里部分代码省略.........