EEMSinglePotential¶
- class EEMSinglePotential(particleType, chi, J, a=PhysicalQuantity(0.0, Ang))¶
Constructor of the potential.
- Parameters:
particleType (ParticleType or ParticleIdentifier) – Identifier of the particle type.
chi (PhysicalQuantity of type energy / charge) – Potential parameter.
J (PhysicalQuantity of type 1 / length) – Potential parameter.
a (PhysicalQuantity of type length) – Potential parameter.
- static generateFromD4(particleType, Z, mCN, MaxCN=None)¶
Create an EEMSinglePotential based on Z and the modified coordination number mCN using the D4 parameters and formulae from J. Chem. Phys. 150, 154122 (2019); doi: 10.1063/1.5090222 where chi = EN - kappa*sqrt(mCN) for MaxCN = None and otherwise chi = EN - kappa*sqrt(log(1+exp(MaxCN))-log(1+exp(MaxCN-mCN))) according to Phys. Chem. Chem. Phys., 2020, 22, 8499-8512; DOI: 10.1039/D0CP00502A
- Parameters:
Z (integer) – Atomic number
mCN (real) – Modified coordination number
- 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.