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Hotfix mc random moves that still use outdated occupations #69

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merged 3 commits into from
Dec 31, 2024
Merged

Hotfix mc random moves that still use outdated occupations #69

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f0871e7
refactor: update random walk logic to use components instead of occup…
yangmr04 Dec 31, 2024
dcef9cf
refactor: remove accept_same_config flag from nested_sampling_step fu…
yangmr04 Dec 31, 2024
c3e4190
Merge pull request #68 from wexlergroup/hotfix/mc-random-moves
yangmr04 Dec 31, 2024
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10 changes: 5 additions & 5 deletions src/MonteCarloMoves/random_walks.jl
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Original file line number Diff line number Diff line change
Expand Up @@ -100,15 +100,15 @@ function MC_random_walk!(n_steps::Int,
for i_mc_step in 1:n_steps
current_lattice = lattice.configuration
# select a random site to hop from
hop_from = rand(eachindex(current_lattice.occupations))
hop_from = rand(eachindex(current_lattice.components[1]))
# select a random site to hop to (can be the same as hop_from)
hop_to = rand(eachindex(current_lattice.occupations))
hop_to = rand(eachindex(current_lattice.components[1]))
# propose a swap in occupation state (only if it maintains constant N)
proposed_lattice = deepcopy(current_lattice)

if proposed_lattice.occupations[hop_from] != proposed_lattice.occupations[hop_to]
proposed_lattice.occupations[hop_from], proposed_lattice.occupations[hop_to] =
proposed_lattice.occupations[hop_to], proposed_lattice.occupations[hop_from]
if proposed_lattice.components[1][hop_from] != proposed_lattice.components[1][hop_to]
proposed_lattice.components[1][hop_from], proposed_lattice.components[1][hop_to] =
proposed_lattice.components[1][hop_to], proposed_lattice.components[1][hop_from]
end

perturbation_energy = energy_perturb * (rand() - 0.5) * unit(lattice.energy)
Expand Down
32 changes: 9 additions & 23 deletions src/SamplingSchemes/nested_sampling.jl
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Expand Up @@ -151,17 +151,14 @@ routine for generating new samples. It performs a single step of the nested samp
- `liveset::LatticeGasWalkers`: The liveset of lattice gas walkers.
- `ns_params::LatticeNestedSamplingParameters`: The parameters for nested sampling.
- `mc_routine::MCRoutine`: The Monte Carlo routine for generating new samples.
- `accept_same_config::Bool=true`: A flag indicating whether to accept a new sample with the same configuration as an existing one. Default is `true`. Note that
if it is set to `false`, the sampling process may take significantly longer to find a new configuration.

## Returns
- `iter`: The iteration number of the liveset after the step.
- `emax`: The maximum energy of the liveset after the step.
"""
function nested_sampling_step!(liveset::LatticeGasWalkers,
ns_params::LatticeNestedSamplingParameters,
mc_routine::MCRoutine;
accept_same_config::Bool=true)
mc_routine::MCRoutine)
sort_by_energy!(liveset)
ats = liveset.walkers
h = liveset.hamiltonian
Expand All @@ -175,11 +172,7 @@ function nested_sampling_step!(liveset::LatticeGasWalkers,
error("Unsupported MCRoutine type: $mc_routine")
end
accept, rate, at = MC_random_walk!(ns_params.mc_steps, to_walk, h, emax; energy_perturb=ns_params.energy_perturbation)
configs = [wk.configuration.occupations for wk in ats]
if (at.configuration.occupations in configs) && !accept_same_config
@warn "Configuration already exists in the liveset"
accept = false
end

@info "iter: $(liveset.walkers[1].iter), acceptance rate: $rate, emax: $emax, is_accepted: $accept"
if accept
push!(ats, at)
Expand Down Expand Up @@ -217,8 +210,7 @@ This function takes a `liveset` of lattice gas walkers, `ns_params` containing t
"""
function nested_sampling_step!(liveset::LatticeGasWalkers,
ns_params::LatticeNestedSamplingParameters,
mc_routine::MCNewSample;
accept_same_config::Bool=true)
mc_routine::MCNewSample)
sort_by_energy!(liveset)
ats = liveset.walkers
h = liveset.hamiltonian
Expand All @@ -228,11 +220,7 @@ function nested_sampling_step!(liveset::LatticeGasWalkers,
to_walk = deepcopy(ats[1])

accept, at = MC_new_sample!(to_walk, h, emax; energy_perturb=ns_params.energy_perturbation)
# configs = [wk.configuration.occupations for wk in ats]
# if (at.configuration.occupations in configs) && !accept_same_config
# @warn "Configuration already exists in the liveset"
# accept = false
# end

@info "iter: $(liveset.walkers[1].iter), emax: $emax, is_accepted: $accept"
if accept
push!(ats, at)
Expand Down Expand Up @@ -316,7 +304,7 @@ function nested_sampling_loop!(liveset::AtomWalkers,
end

"""
nested_sampling_loop!(liveset::LatticeGasWalkers, ns_params::LatticeNestedSamplingParameters, n_steps::Int64, mc_routine::MCRoutine; args...)
nested_sampling_loop!(liveset::LatticeGasWalkers, ns_params::LatticeNestedSamplingParameters, n_steps::Int64, mc_routine::MCRoutine, save_strategy::DataSavingStrategy)

Perform a nested sampling loop on a lattice gas system for a given number of steps.

Expand All @@ -325,9 +313,7 @@ Perform a nested sampling loop on a lattice gas system for a given number of ste
- `ns_params::LatticeNestedSamplingParameters`: The parameters for nested sampling.
- `n_steps::Int64`: The number of steps to perform.
- `mc_routine::MCRoutine`: The Monte Carlo routine to use.

# Keyword Arguments
- `args...`: Additional arguments.
- `save_strategy::DataSavingStrategy`: The strategy for saving data.

# Returns
- `df`: A DataFrame containing the iteration number and maximum energy for each step.
Expand All @@ -338,15 +324,15 @@ function nested_sampling_loop!(liveset::LatticeGasWalkers,
ns_params::LatticeNestedSamplingParameters,
n_steps::Int64,
mc_routine::MCRoutine,
save_strategy::DataSavingStrategy;
accept_same_config::Bool=false)
save_strategy::DataSavingStrategy)

df = DataFrame(iter=Int[], emax=Float64[], config=Any[])
for i in 1:n_steps
# write_walker_every_n(liveset.walkers[1], i, save_strategy)

config = liveset.walkers[1].configuration.components

iter, emax, liveset, ns_params = nested_sampling_step!(liveset, ns_params, mc_routine; accept_same_config=accept_same_config)
iter, emax, liveset, ns_params = nested_sampling_step!(liveset, ns_params, mc_routine)
@debug "n_step $i, iter: $iter, emax: $emax"
if ns_params.fail_count >= ns_params.allowed_fail_count
@warn "Failed to accept MC move $(ns_params.allowed_fail_count) times in a row. Break!"
Expand Down
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