TersoffBrennerTriplePotential2¶

class TersoffBrennerTriplePotential2(particleType1, particleType2, particleType3, alpha, beta, g_a, g_c, g_d, g_h)¶

Constructor of the potential.

Parameters:

particleType1 (ParticleType or ParticleIdentifier) – Identifier of the first particle type.
particleType2 (ParticleType or ParticleIdentifier) – Identifier of the second particle type.
particleType3 (ParticleType or ParticleIdentifier) – Identifier of the second particle type.
alpha (PhysicalQuantity of type length**-beta) – Potential parameter.
beta (int) – Potential parameter.
g_a (float) – Potential parameter.
g_c (float) – Potential parameter.
g_d (float) – Potential parameter. Must not be zero.
g_h (float) – Potential parameter.

classmethod getAllParameterNames()¶: Return the names of all used parameters as a list.

getAllParameters()¶: Return all parameters of this potential and their current values as a <parameterName / parameterValue> dictionary.

static getDefaults()¶: Get the default parameters of this potential and return them in form of a dictionary of <parameter name, default value> key-value pairs.

getParameter(parameterName)¶: Get the current value of the parameter parameterName.

setParameter(parameterName, value)¶

Set the parameter parameterName to the given value.

Parameters:

parameterName (str) – The name of the parameter that will be modified.
value – The new value that will be assigned to the parameter parameterName.

Usage Examples¶

Define Tersoff-Brenner triple potentials (2. variant) between silicon and carbon.

potentialSet = TremoloXPotentialSet(name = 'TersoffBrenner_CSiF_1999')
_potential = TersoffBrennerTriplePotential2(
    particleType1 = ParticleIdentifier('C', []),
    particleType2 = ParticleIdentifier('C', []),
    particleType3 = ParticleIdentifier('C', []),
    beta = 0,
    alpha = 0,
    g_a = 0.00020813,
    g_c = 330.0,
    g_d = 3.5,
    g_h = -1.0,
)
potentialSet.addPotential(_potential)
_potential = TersoffBrennerTriplePotential2(
    particleType1 = ParticleIdentifier('C', []),
    particleType2 = ParticleIdentifier('C', []),
    particleType3 = ParticleIdentifier('Si', []),
    beta = 0,
    alpha = 0,
    g_a = 0.00020813,
    g_c = 330.0,
    g_d = 3.5,
    g_h = -1.0,
)
potentialSet.addPotential(_potential)
_potential = TersoffBrennerTriplePotential2(
    particleType1 = ParticleIdentifier('C', []),
    particleType2 = ParticleIdentifier('Si', []),
    particleType3 = ParticleIdentifier('C', []),
    beta = 0,
    alpha = 0,
    g_a = 1.5724e-07,
    g_c = 0.00038049,
    g_d = 4.384,
    g_h = -0.57058,
)
potentialSet.addPotential(_potential)
_potential = TersoffBrennerTriplePotential2(
    particleType1 = ParticleIdentifier('C', []),
    particleType2 = ParticleIdentifier('Si', []),
    particleType3 = ParticleIdentifier('Si', []),
    beta = 0,
    alpha = 0,
    g_a = 1.5724e-07,
    g_c = 0.00038049,
    g_d = 4.384,
    g_h = -0.57058,
)
potentialSet.addPotential(_potential)