Model._calc_profile¶

Model._calc_profile(coeff, basis)¶

This function calculates the diffusion and free energy profile over the bins. It is used to initialize the system at the beginning of the calculation/MC run. Additionally, it is needed to update the profiles in the Monte Carlo part after the adjustment of a profile coefficient.

The profile is determining with the basis and the coefficients for the diffusion with

\[\ln D_i = a_0 + \sum_{k} a_{k} \cdot \mathrm{basis}_{\text{F}},\]

and for the free energy with

\[F_i = \sum_{k} a_{k} \cdot \mathrm{basis}_{\text{D}}.\]

The diffusion is calculated between to bins on the bin border and the free energy in the center of a bin. The basis is received by the create basis function for the selected model:

CosineModel

CosineModel._create_basis_center()
CosineModel._create_basis_border()

StepModel

StepModel._create_basis_center()
StepModel._create_basis_border()

Parameters:

coefflist: list of coefficients
basislist: list of the basis part of model