NQCDInterfASE

NQCDInterfASE.ASEFrictionProvider — Type

ASEFrictionProvider{A} <: TensorialFriction

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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NQCDInterfASE.ClassicalASEModel — Type

AdiabaticASEModel{A} <: AdiabaticModel

Wrapper for an ase.Atoms object that has a calculator attached. This Model will synchronise the positions with the ase object and handle the unit conversions.

Implements both potential and derivative!.

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