def __init__(self, parameters=None):
"""BEE2.
parameters: array
[transformation,0.0,[orders],[coefs]].
"""
if parameters is None:
parameters = ([4.0, 0.0] + list(range(30)) + [
1.516501714304992365356, 0.441353209874497942611,
-0.091821352411060291887, -0.023527543314744041314,
0.034188284548603550816, 0.002411870075717384172,
-0.014163813515916020766, 0.000697589558149178113,
0.009859205136982565273, -0.006737855050935187551,
-0.001573330824338589097, 0.005036146253345903309,
-0.002569472452841069059, -0.000987495397608761146,
0.002033722894696920677, -0.000801871884834044583,
-0.000668807872347525591, 0.001030936331268264214,
-0.000367383865990214423, -0.000421363539352619543,
0.000576160799160517858, -0.000083465037349510408,
-0.000445844758523195788, 0.000460129009232047457,
-0.000005231775398304339, -0.000423957047149510404,
0.000375019067938866537, 0.000021149381251344578,
-0.000190491156503997170, 0.000073843624209823442
])
else:
assert len(parameters) > 2
assert np.mod(len(parameters), 2) == 0
assert parameters[1] == 0.0
parameters = np.array(parameters, dtype=float).ravel()
self.xc = _gpaw.XCFunctional(17, parameters)
self.type = 'GGA'
self.name = 'BEE2'
def __init__(self, name):
self.name = name
if name == 'LDA':
self.type = 'LDA'
else:
self.type = 'GGA'
self.xc = _gpaw.XCFunctional(codes[name])
def __init__(self, name):
self.name = name
if name == 'LDA':
self.type = 'LDA'
elif name == 'TPSS' or name == 'M06L' or name == 'revTPSS':
self.type = 'MGGA'
else:
self.type = 'GGA'
self.xc = _gpaw.XCFunctional(codes[name])
def __init__(self, parameters=None):
if parameters is None:
self.name = 'BEE1'
parameters = [0.0, 1.0]
else:
self.name = 'BEE1?'
parameters = np.array(parameters, dtype=float).ravel()
self.xc = _gpaw.XCFunctional(18, parameters)
self.type = 'GGA'