FrictionModels

NQCModels.FrictionModels.ASEFrictionProvider — Type

ASEFrictionProvider{A} <: ElectronicFrictionProvider

Obtain the electronic friction from an ASE calculator that implements get_friction_tensor. Assumes that the units of friction are "eV/Å/Å". Construct by passing the ase atoms object with the calculator already attached.

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NQCModels.FrictionModels.AdiabaticFrictionModel — Type

AdiabaticFrictionModel <: AdiabaticModel

AdiabaticFrictionModels must implement potential!, derivative!, and friction!

potential! and friction! should be the same as for the AdiabaticModel.

friction! must fill an AbstractMatrix with size = (ndofs*natoms, ndofs*natoms).

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NQCModels.FrictionModels.CompositeFrictionModel — Type

CompositeFrictionModel{M,F} <: AdiabaticFrictionModel

Combine an AdiabaticModel with an ElectronicFrictionProvider.

This allows for arbitrary composition of potentials and friction providers, such that any adiabatic model can be augmented with any form of electronic friction.

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NQCModels.FrictionModels.ElectronicFrictionProvider — Type

ElectronicFrictionProvider

Abstract type for defining models that provide electronic friction only. Subtypes of this should implement friction! and ndofs.

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NQCModels.FrictionModels.RandomFriction — Type

RandomFriction <: ElectronicFrictionProvider

Provide a random positive semi-definite matrix of friction values. Used mostly for testing and examples.

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NQCModels.FrictionModels.friction! — Function

friction!(model::AdiabaticFrictionModel, F, R:AbstractMatrix)

Fill F with the electronic friction as a function of the positions R.

This need only be implemented for AdiabaticFrictionModels.

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NQCModels.FrictionModels.friction — Method

friction(model::Model, R)

Obtain the friction for the current position R.

This is an allocating version of friction!.

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