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def __init__(self, calc, par, targets):
Fit.__init__(self, calc, par)
self.targets = targets
def __init__(self, calc, par, func):
Fit.__init__(self, calc, par)
self.func = func
def __init__(self, calc, par, atoms, w_energy=None, w_forces=None,
w_stress=None):
Fit.__init__(self, calc, par)
self.original_atoms = atoms
self.w_energy = w_energy
self.w_forces = w_forces
self.w_stress = w_stress
self.energy = self.atoms.get_potential_energy()
self.forces = self.atoms.get_forces().copy()
self.stress = self.atoms.get_stress().copy()
self.atoms = None
def __init__(self, calc, par, els, D0, r0,
w_D0=1.0, w_r0=1.0,
vacuum=10.0, fmax=1e-6):
Fit.__init__(self, calc, par)
self.els = els
self.D0 = D0
self.r0 = r0
self.w_D0 = sqrt(w_D0)/self.D0
self.w_r0 = sqrt(w_r0)/self.r0
self.calc = calc
self.par = par
self.fmax = fmax
if type(self.els) == str:
self.els = 2*[self.els]
def __init__(self, calc, par, els,
Ec, a0, c0,
w_Ec = 1.0, w_a0 = 1.0,
fmax = 0.01):
Fit.__init__(self, calc, par)
self.els = els
self.Ec = Ec
self.a0 = a0
self.c0 = c0
self.w_Ec = sqrt(w_Ec)/self.Ec
self.w_a0 = sqrt(w_a0)/self.a0
self.fmax = fmax
self.atoms = None
def __init__(self, calc, par, els,
Ec, a0,
B=None, C11=None, C12=None, C44=None, Cp=None,SFE=None,
w_Ec=1.0, w_a0=1.0,
w_B=1.0, w_C11=1.0, w_C12=1.0, w_C44=1.0, w_Cp=1.0,w_SFE=1.0,
fmax=1e-6, eps=0.001,
ecoh_ref=None,
size=[1,1,1]):
Fit.__init__(self, calc, par)
self.els = els
self.a0 = a0
self.Ec = Ec
self.SFE = SFE
self.B = B
self.C11 = C11
self.C12 = C12
self.C44 = C44
self.Cp = Cp
self.ecoh_ref = ecoh_ref
def __init__(self, calc, par, els,
Ec, a0, c0, c_a=None,
B=None, C11=None, C12=None,C13=None, C33=None, C44=None, C66=None,SFE=None,
w_Ec=1.0, w_a0=1.0,w_c0=1.0, w_c_a=1.0,
w_B=1.0, w_C11=1.0, w_C12=1.0,w_C13=1.0,w_C33=1.0,w_C44=1.0,w_C66=1.0, w_Cp=1.0,w_SFE=None,
fmax=1e-6, eps=0.001,
ecoh_ref=None,
size=[1,1,1]):
Fit.__init__(self, calc, par)
self.els = els
self.a0 = a0
self.c0 = c0
self.Ec = Ec
self.c_a = c_a
self.SFE = SFE
self.B = B
self.C11 = C11
self.C12 = C12
self.C13 = C13
self.C44 = C44
self.C33 = C33