NQCModels

NQCModels define the potentials and derivatives that govern the dynamics of the particles. These can exist as analytic models or as interfaces to other codes.

Top-level type for models.

Implementation

When adding new models, this should not be directly subtyped. Instead, depending on the intended functionality of the model, one of the child abstract types should be subtyped. If an appropriate type is not already available, a new abstract subtype should be created.

derivative!(model::Model, D, R::AbstractMatrix)

Fill D with the derivative of the electronic potential as a function of the positions R.

This must be implemented for all models.

derivative(model::Model, R)

Allocating version of derivative!, this definition should be suitable for all models.

Implement zero_derivative to allocate an appropriate array then implement derivative! to fill the array.

ndofs(::Model)

Get the number of degrees of freedom for every atom in the model. Usually 1 or 3.

nstates(::Model)

Get the number of electronic states in the model.

potential!(model::Model, V, R::AbstractMatrix)

In-place version of potential, used only when mutable arrays are preferred.

Currently used only for LargeDiabaticModels, see diabatic/DiabaticModels.jl.

potential(model::Model, R::AbstractMatrix)

Evaluate the potential at position R for the given model.

zero_derivative(model::Model, R)

Create an zeroed array of the right size to match the derivative.