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Draft: Combine multiple ElectronicFrictionProviders (or Models) into a single model. #39

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@Alexsp32 Alexsp32 commented Jul 22, 2024

Phonon thermostatting in NQCD

Implements MDEF + 2TM with Phonon coupling (NQCD/NQCDynamics.jl#73) by introducing Subsystems, which apply a Model exclusively to certain atoms in a Simulation. These can be combined arbitrarily for Model types implementing potential, derivative or friction.

image

The changes to Simulations in NQCD/NQCDynamics.jl#349 allow the use of different temperatures (either a constant value or function) for each atom by using Thermostats, which behave like a Subsystem, applying a temperature to parts of a Simulation.

CompositeModel and Thermostat struct


ToDo

  • Update documentation for new additions.
  • Demonstrate usage with harmonic oscillator model used to validate implementation.
  • Turn validation examples into unit tests.

A CompositeModel combines multiple models assigned to determine parts
of the total system, e.g. different friction processes for different
parts of the system.

The Subsystem type is the building block of a CompositeModel, combining
an arbitrary NQCModels.Model with indices determining which particles
in the system it applies to.
This is so they are included as possible inputs for a Subsystem.
Or not

Another try

Debug

Tried to break the stack overflow
Need to call friction! and derivative! for subsystems and full R

I am very confused
@Alexsp32 Alexsp32 marked this pull request as ready for review December 2, 2024 13:57
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