Index

Energy : a calculate property to calculate the potential energy

Forces : a calculate property to calculate the forces

Virial : a calculate property to calculate the virial

_fltype(system) : floating point type used by the calculator

This is an internal helper function and not considered part of the public API.

calculate(properties, sys, calc; kwargs...) -> NamedTuple

energy_forces!(f, system, calculator; kwargs...) -> NamedTuple

energy_forces(system, calculator; kwargs...) -> NamedTuple

energy_forces_virial!(f, system, calculator; kwargs...) -> NamedTuple

energy_forces_virial(system, calculator; kwargs...) -> NamedTuple

energy_unit(calc) : energy unit used by the calculator

force_unit(calc) : force unit returned by the calculator

forces(sys, calc; kwargs...)::AbstractVector{SVector{D, Unitful.Force}}

forces(frc, sys, calc; kwargs...) -> frc

get_parameters(calc) -> NamedTuple or ComponentArray

get_state(calc) -> NamedTuple or ComponentArray

length_unit(calc) : length unit assumed and used by the calculator

potential_energy(sys, calc; kwargs...)::Unitful.Energy

promote_force_type(system, calc) : force type (float type and unit) returned by the calculator

set_parameters!(calc, parameters) -> calc_new

The returned calc_new may be a mutated calc or a new object. The caller should not assume that calc_new is the same object as calc. This allows for non-mutating implementations of set_parameters!.

set_state!(calc, state) -> calc_new

The returned calc_new may be a mutated calc or a new object. The caller should not assume that calc_new is the same object as calc. This allows for non-mutating implementations of set_state!.

virial(sys, calc; kwargs...)::SMatrix{3,3,<:Unitful.Energy}

zero_energy(system, calc) : initialize a zero energy value

zero_forces(system, calc) : allocate a zero forces array

zero_virial(system, calc) : initialize a zero virial matrix

@generate_interface

Generate complementary function for given function expression. This is mean to help defining the interface, so that you only need to define one of the interface methods for a given type of calculation (energy, forces, virial).

Example

Generate forces! and calculate(AtomsCalculators.Forces(), ...) calls from forces definition

AtomsCalculators.@generate_interface function AtomsCalculators.forces(system, calculator::MyType; kwargs...)
    #definition here
end

Generate forces and calculate(AtomsCalculators.Forces(), ...) calls from forces! definition

AtomsCalculators.@generate_interface function AtomsCalculators.forces!(f::AbstractVector, system, calculator::MyOtherType; kwargs...)
    #definition here
end

Generate AtomsCalculators.potential_energy call from AtomsCalculators.calculate call.

AtomsCalculators.@generate_interface function AtomsCalculators.calculate(::AtomsCalculators.Energy(), system, calculator::MyType; kwargs...)
    #definition here
end

test_energy_forces(sys, calculator; force_eltype=nothing, rtol=1e-8, kwargs...)

Test your calculator for AtomsCalculators interface. Passing test means that your calculator implements energy and forces interfaces correctly.

To use this function create a AtomsBase system sys and a calculator for your own calculator. Test function will then call the interface and performs checks for the output and checks that random keywords are accepted in input.

force_eltype can be given to forces! interface testing. Default promote_force_type. rtol can be given to control error in comparisons. kwargs can be passed to the calculator for tuning during testing.

The calculator is expected to work without kwargs.

test_energy_forces_virial(sys, calculator; force_eltype=nothing, rtol=1e-8, kwargs...)

Test your calculator for AtomsCalculators interface. Passing test means that your calculator implements energy, forces and virial interfaces correctly.

To use this function create a AtomsBase system sys and a calculator for your own calculator. Test function will then call the interface and performs checks for the output and checks that random keywords are accepted in input.

force_eltype can be given to forces! interface testing. Default promote_force_type. rtol can be given to control error in comparisons. kwargs can be passed to the calculator for tuning during testing.

The calculator is expected to work without kwargs.

test_forces(sys, calculator; force_eltype::AbstractVector=default_force_eltype, rtol=1e-8, kwargs...)

Test your calculator for AtomsCalculators interface. Passing test means that your forces calculation implementation works correctly.

To use this function create a AtomsBase system sys and a calculator for your own calculator. Test function will then call the interface and performs checks for the output and checks that random keywords are accepted in input.

force_eltype can be given to forces! interface testing. Default promote_force_type. rtol can be given to control error in comparisons. kwargs can be passed to the calculator for tuning during testing.

The calculator is expected to work without kwargs.

test_potential_energy(sys, calculator; rtol=1e-8, kwargs...)

Test your calculator for AtomsCalculators interface. Passing test means that your potential energy calculation implementation works correctly.

To use this function create an AtomsBase system sys and a calculator for your own calculator. Test function will then call the interface and performs checks for the output and checks that random keywords are accepted in input.

rtol can be given to control error in comparisons. kwargs can be passed to the calculator for tuning during testing.

The calculator is expected to work without kwargs.

test_virial(sys, calculator; kwargs...)

Test your calculator for AtomsCalculators interface. Passing test means that your virial calculation implementation works correctly.

To use this function create an AtomsBase system sys and a calculator for your own calculator. Test function will then call the interface and performs checks for the output and checks that random keywords are accepted in input.

kwargs can be passed to the calculator for tuning during testing.

The calculator is expected to work without kwargs.