v0.2.3 update regularization parameterization of fourier mass matrix #103
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Julia 1.8 - ubuntu-latest - x64 - push
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Documentation:
../../../.julia/packages/Documenter/bYYzK/src/Utilities/Utilities.jl#L34
failed to run `@example` block in src/examples/hubbard_chain_checkpoint.md:28-580
```@example hubbard_chain_checkpoint
using LinearAlgebra
using Random
using Printf
using MPI
# Import JLD2 package for write checkpoints during the simulation
# to file as a binary file.
using JLD2
using SmoQyDQMC
import SmoQyDQMC.LatticeUtilities as lu
import SmoQyDQMC.JDQMCFramework as dqmcf
import SmoQyDQMC.JDQMCMeasurements as dqmcm
# initialize MPI
MPI.Init()
# Define top-level function for running DQMC simulation
function run_hubbard_chain_simulation(sID, U, μ, β, L, N_burnin, N_updates, N_bins; filepath = ".")
# Initialize the MPI communicator.
comm = MPI.COMM_WORLD
# Construct the foldername the data will be written to.
datafolder_prefix = @sprintf "hubbard_chain_U%.2f_mu%.2f_L%d_b%.2f" U μ L β
# Get the MPI comm rank, which fixes the process ID (pID).
pID = MPI.Comm_rank(comm)
# Initialize an instance of the SimulationInfo type.
simulation_info = SimulationInfo(
filepath = filepath,
datafolder_prefix = datafolder_prefix,
sID = sID,
pID = pID
)
# Define checkpoint filename.
# We implement three checkpoint files, an old, current and new one,
# that get cycled through to ensure a checkpoint file always exists in the off
# chance that the simulation is killed while a checkpoint is getting written to file.
# Additionally, each simulation that is running in parallel with MPI will have their own
# checkpoints written to file.
datafolder = simulation_info.datafolder
sID = simulation_info.sID
pID = simulation_info.pID
checkpoint_name_old = @sprintf "checkpoint_sID%d_pID%d_old.jld2" sID pID
checkpoint_filename_old = joinpath(datafolder, checkpoint_name_old)
checkpoint_name_current = @sprintf "checkpoint_sID%d_pID%d_current.jld2" sID pID
checkpoint_filename_current = joinpath(datafolder, checkpoint_name_current)
checkpoint_name_new = @sprintf "checkpoint_sID%d_pID%d_new.jld2" sID pID
checkpoint_filename_new = joinpath(datafolder, checkpoint_name_new)
######################################################
### DEFINE SOME RELEVANT DQMC SIMULATION PARAMETERS ##
######################################################
# Set the discretization in imaginary time for the DQMC simulation.
Δτ = 0.10
# This flag indicates whether or not to use the checkboard approximation to
# represent the exponentiated hopping matrix exp(-Δτ⋅K)
checkerboard = false
# Whether the propagator matrices should be represented using the
# symmetric form B = exp(-Δτ⋅K/2)⋅exp(-Δτ⋅V)⋅exp(-Δτ⋅K/2)
# or the asymetric form B = exp(-Δτ⋅V)⋅exp(-Δτ⋅K)
symmetric = false
# Set the initial period in imaginary time slices with which the Green's function matrices
# will be recomputed using a numerically stable procedure.
n_stab = 10
# Specify the maximum allowed error in any element of the Green's function matrix that is
# corrected by performing numerical stabiliziation.
δG_max = 1e-6
# Initialize variables to keep track of the largest numerical error in the
# Green's function matrices corrected by numerical stabalization.
δG = 0.0
δθ = 0.0
#######################
### DEFINE THE MODEL ##
#######################
# Initialize an instance of the type UnitCell.
unit_cell = lu.UnitCell(lattice_vecs = [[1.0]],
basis_vecs = [[0.0]])
# Initialize an instance of the type Lattice.
lattice = lu.Lattice(
L = [L],
periodic = [true]
)
# Initialize an instance of the ModelGeometry type.
model_geometry = ModelGeometry(unit_cell, lattice)
# Define the nearest-neighbor bond for a 1D chain.
bond = lu.Bond(orbitals = (1,1), displacement = [1])
# Add this bond to the model, by adding it to the ModelGeometry type.
bond_id = add_bond!(model_geometry, bond)
# Define nearest-neighbor hopping amplitude, setting the energy sc
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Documentation:
../../../.julia/packages/Documenter/bYYzK/src/Utilities/Utilities.jl#L34
failed to run `@example` block in src/examples/hubbard_chain_mpi.md:26-426
```@example hubbard_chain_mpi
using LinearAlgebra
using Random
using Printf
using MPI
using SmoQyDQMC
import SmoQyDQMC.LatticeUtilities as lu
import SmoQyDQMC.JDQMCFramework as dqmcf
import SmoQyDQMC.JDQMCMeasurements as dqmcm
# initialize MPI
MPI.Init()
# Define top-level function for running DQMC simulation
function run_hubbard_chain_simulation(sID, U, μ, β, L, N_burnin, N_updates, N_bins; filepath = ".")
# Initialize the MPI communicator.
comm = MPI.COMM_WORLD
# Construct the foldername the data will be written to.
datafolder_prefix = @sprintf "hubbard_chain_U%.2f_mu%.2f_L%d_b%.2f" U μ L β
# Get the MPI comm rank, which fixes the process ID (pID).
pID = MPI.Comm_rank(comm)
# Initialize an instance of the SimulationInfo type.
simulation_info = SimulationInfo(
filepath = filepath,
datafolder_prefix = datafolder_prefix,
sID = sID,
pID = pID
)
# Synchronize all the MPI processes.
# Here we need to make sure the data folder is initialized before letting
# all the various processes move beyond this point.
MPI.Barrier(comm)
# Initialize a random number generator that will be used throughout the simulation.
seed = abs(rand(Int))
rng = Xoshiro(seed)
# Set the discretization in imaginary time for the DQMC simulation.
Δτ = 0.10
# Calculate the length of the imaginary time axis, Lτ = β/Δτ.
Lτ = dqmcf.eval_length_imaginary_axis(β, Δτ)
# This flag indicates whether or not to use the checkboard approximation to
# represent the exponentiated hopping matrix exp(-Δτ⋅K)
checkerboard = false
# Whether the propagator matrices should be represented using the
# symmetric form B = exp(-Δτ⋅K/2)⋅exp(-Δτ⋅V)⋅exp(-Δτ⋅K/2)
# or the asymetric form B = exp(-Δτ⋅V)⋅exp(-Δτ⋅K)
symmetric = false
# Set the initial period in imaginary time slices with which the Green's function matrices
# will be recomputed using a numerically stable procedure.
n_stab = 10
# Specify the maximum allowed error in any element of the Green's function matrix that is
# corrected by performing numerical stabiliziation.
δG_max = 1e-6
# Calculate the bins size.
bin_size = div(N_updates, N_bins)
# Initialize a dictionary to store additional information about the simulation.
additional_info = Dict(
"dG_max" => δG_max,
"N_burnin" => N_burnin,
"N_updates" => N_updates,
"N_bins" => N_bins,
"bin_size" => bin_size,
"local_acceptance_rate" => 0.0,
"reflection_acceptance_rate" => 0.0,
"n_stab_init" => n_stab,
"symmetric" => symmetric,
"checkerboard" => checkerboard,
"seed" => seed,
)
#######################
### DEFINE THE MODEL ##
#######################
# Initialize an instance of the type UnitCell.
unit_cell = lu.UnitCell(lattice_vecs = [[1.0]],
basis_vecs = [[0.0]])
# Initialize an instance of the type Lattice.
lattice = lu.Lattice(
L = [L],
periodic = [true]
)
# Initialize an instance of the ModelGeometry type.
model_geometry = ModelGeometry(unit_cell, lattice)
# Define the nearest-neighbor bond for a 1D chain.
bond = lu.Bond(orbitals = (1,1), displacement = [1])
# Add this bond to the model, by adding it to the ModelGeometry type.
bond_id = add_bond!(model_geometry, bond)
# Define nearest-neighbor hopping amplitude, setting the energy scale for the system.
t = 1.0
# Define the tight-binding model
tight_binding_model = TightBindingModel(
model_geometry = model_geometry,
t_bonds = [bond], # defines hopping
t_mean = [t], # defines corresponding hopping amplitude
μ = μ, # set chemical potential
ϵ_mean = [0.] # set the (mean) on-site energy
)
# Initialize the Hubbard interaction in the model.
hubbard_model = HubbardModel(
shif
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Documentation:
../../../.julia/packages/Documenter/bYYzK/src/Utilities/Utilities.jl#L34
no doc found for reference '[`SmoQyDQMC`](@ref)' in src/api.md.
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Documentation:
../../../.julia/packages/Documenter/bYYzK/src/Utilities/Utilities.jl#L34
no doc found for reference '[`initialize`](@ref)' in src/api.md.
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Documentation:
../../../.julia/packages/Documenter/bYYzK/src/Utilities/Utilities.jl#L34
no doc found for reference '[`FouerierMassMatrix`](@ref)' in src/api.md.
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Documentation:
../../../.julia/packages/Documenter/bYYzK/src/Utilities/Utilities.jl#L34
no doc found for reference '[`LOCAL_MEASUREMENTS`](@ref)' in src/api.md.
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Documentation:
../../../.julia/packages/Documenter/bYYzK/src/Utilities/Utilities.jl#L34
no doc found for reference '[`composite_correlation_stats`](@ref)' in src/api.md.
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Documentation:
../../../.julia/packages/Documenter/bYYzK/src/Utilities/Utilities.jl#L34
no doc found for reference '[`measure_ssh_sgn_switch`](@ref)' in src/api.md.
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Documentation:
../../../.julia/packages/Documenter/bYYzK/src/Utilities/Utilities.jl#L34
no doc found for reference '[`SmoQyDQMC`](@ref)' in src/examples/hubbard_chain.md.
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Documentation:
../../../.julia/packages/Documenter/bYYzK/src/Utilities/Utilities.jl#L34
28 docstrings not included in the manual:
SmoQyDQMC.momentum_to_kinetic_energy :: Union{Tuple{E}, Tuple{SmoQyDQMC.FourierMassMatrix{E}, Matrix{E}}} where E<:AbstractFloat
SmoQyDQMC.reset! :: Union{Tuple{SmoQyDQMC.CorrelationContainer{D, T}}, Tuple{T}, Tuple{D}} where {D, T<:AbstractFloat}
SmoQyDQMC.calculate_exp_K! :: Union{Tuple{E}, Tuple{T}, Tuple{AbstractPropagator{T, E}, FermionPathIntegral{T, E}, Int64}} where {T, E}
SmoQyDQMC.calculate_exp_K! :: Union{Tuple{P}, Tuple{E}, Tuple{T}, Tuple{Vector{P}, FermionPathIntegral{T, E}}} where {T, E, P<:AbstractPropagator{T, E}}
SmoQyDQMC.reverse_partially_wrap_greens :: Union{Tuple{P}, Tuple{E}, Tuple{T}, Tuple{Matrix{T}, P}, Tuple{Matrix{T}, P, Matrix{T}}} where {T, E, P<:AbstractPropagator{T, E}}
SmoQyDQMC.CorrelationContainer :: Tuple{Int64, DataType, Bool}
SmoQyDQMC.CorrelationContainer
SmoQyDQMC.initialize_correlation_measurement! :: Union{Tuple{}, Tuple{N}, Tuple{D}, Tuple{T}} where {T<:AbstractFloat, D, N}
SmoQyDQMC.allocate_propagators :: Union{Tuple{FermionPathIntegral{T, E}}, Tuple{E}, Tuple{T}} where {T, E}
SmoQyDQMC.measure_ssh_sgn_switch :: Union{Tuple{E}, Tuple{T}, Tuple{ElectronPhononParameters{T, E}, TightBindingParameters{T, E}, Int64}} where {T<:Number, E<:AbstractFloat}
SmoQyDQMC.bosonic_action_derivative! :: Union{Tuple{E}, Tuple{T}, Tuple{Matrix{T}, ElectronPhononParameters{T, E}}} where {T, E}
LinearAlgebra.mul! :: Union{Tuple{E}, Tuple{Matrix, SmoQyDQMC.FourierMassMatrix{E}, Matrix}, Tuple{Matrix, SmoQyDQMC.FourierMassMatrix{E}, Matrix, E}} where E<:AbstractFloat
SmoQyDQMC.std_x_qho :: Union{Tuple{T}, Tuple{T, T, T}} where T<:AbstractFloat
SmoQyDQMC.swap! :: Union{Tuple{T}, Tuple{AbstractArray{T}, AbstractArray{T}}} where T
SmoQyDQMC.update! :: Union{Tuple{E}, Tuple{T}, Tuple{FermionPathIntegral{T, E}, SmoQyDQMC.HolsteinParameters{E}, Matrix{E}, Int64}} where {T, E}
SmoQyDQMC.update! :: Union{Tuple{E}, Tuple{T}, Tuple{FermionPathIntegral{T, E}, SmoQyDQMC.SSHParameters{T}, Matrix{E}, Int64}} where {T, E}
SmoQyDQMC.update! :: Union{Tuple{E}, Tuple{T}, Tuple{FermionPathIntegral{T, E}, FermionPathIntegral{T, E}, ElectronPhononParameters{T, E}, Matrix{E}}, Tuple{FermionPathIntegral{T, E}, FermionPathIntegral{T, E}, ElectronPhononParameters{T, E}, Matrix{E}, Matrix{E}}} where {T, E}
SmoQyDQMC.LOCAL_MEASUREMENTS
SmoQyDQMC.calculate_exp_V! :: Union{Tuple{E}, Tuple{T}, Tuple{AbstractPropagator{T, E}, FermionPathIntegral{T, E}, Int64}} where {T, E}
SmoQyDQMC.calculate_exp_V! :: Union{Tuple{P}, Tuple{E}, Tuple{T}, Tuple{Vector{P}, FermionPathIntegral{T, E}}} where {T, E, P<:AbstractPropagator{T, E}}
SmoQyDQMC.save :: Union{Tuple{T}, Tuple{D}, Tuple{String, SmoQyDQMC.CorrelationContainer{D, T}}} where {D, T<:AbstractFloat}
SmoQyDQMC.bosonic_action :: Union{Tuple{ElectronPhononParameters{T, E}}, Tuple{E}, Tuple{T}} where {T, E}
LinearAlgebra.lmul! :: Union{Tuple{E}, Tuple{SmoQyDQMC.FourierMassMatrix{E}, Matrix{E}}, Tuple{SmoQyDQMC.FourierMassMatrix{E}, Matrix{E}, E}} where E<:AbstractFloat
SmoQyDQMC.fermionic_action_derivative! :: Union{Tuple{P}, Tuple{E}, Tuple{T}, Tuple{AbstractMatrix{E}, Matrix{T}, E, T, E, T, ElectronPhononParameters{T, E}, FermionGreensCalculator{T, E}, Vector{P}}} where {T<:Number, E<:AbstractFloat, P<:AbstractPropagator{T, E}}
SmoQyDQMC.reduced_mass :: Union{Tuple{T}, Tuple{T, T}} where T<:AbstractFloat
SmoQyDQMC.save_simulation_info :: Union{Tuple{SimulationInfo}, Tuple{SimulationInfo, Any}}
SmoQyDQMC.forward_partially_wrap_greens :: Union{Tuple{P}, Tuple{E}, Tuple{T}, Tuple{Matrix{T}, P}, Tuple{Matrix{T}, P, Matrix{T}}} where {T, E, P<:AbstractPropagator{T, E}}
SmoQyDQMC.velocity_to_kinetic_energy :: Union{Tuple{E}, Tuple{SmoQyDQMC.FourierMassMatrix{E}, Matrix{E}}} where E<:AbstractFloat
These are docstrings in the checked modules (configured with the modules keyword)
that are not included in @docs or @autodocs blocks.
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Julia nightly - ubuntu-latest - x64 - push
The following actions uses node12 which is deprecated and will be forced to run on node16: actions/checkout@v2, codecov/codecov-action@v2. For more info: https://github.blog/changelog/2023-06-13-github-actions-all-actions-will-run-on-node16-instead-of-node12-by-default/
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