How to use the matscipy.calculators.fitting.Fit.__init__ function in matscipy

To help you get started, we’ve selected a few matscipy examples, based on popular ways it is used in public projects.

Secure your code as it's written. Use Snyk Code to scan source code in minutes - no build needed - and fix issues immediately.

github libAtoms / matscipy / matscipy / calculators / fitting.py View on Github external
def __init__(self, calc, par, targets):
        Fit.__init__(self, calc, par)

        self.targets = targets
github libAtoms / matscipy / matscipy / calculators / fitting.py View on Github external
def __init__(self, calc, par, func): 
        Fit.__init__(self, calc, par)
        self.func = func
github libAtoms / matscipy / matscipy / calculators / fitting.py View on Github external
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
github libAtoms / matscipy / matscipy / calculators / fitting.py View on Github external
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]
github libAtoms / matscipy / matscipy / calculators / fitting.py View on Github external
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
github libAtoms / matscipy / matscipy / calculators / fitting.py View on Github external
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
github libAtoms / matscipy / matscipy / calculators / fitting.py View on Github external
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