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* allow different type replicas * QMCState add step and laststep, remove magic access, * remove params from ReplicaState; remove shiftMode; post_step_action * docstrings about deprecating params * fix doctest * move s_strat and τ_strat into ReplicaState * update structs * shift_parameters in ReplicaState * remove TripleLogUpdate * activate update_shift! * clean up and fix allocations * rename update_shift_parameters!, fix CI * error message for deprecated TripleLogUpdate * stricter compat bound for tests * QMCProblem * more tests * use SimulationPlan in QMCState * iterate for FrozenDVec * equality and walkernumber for FrozenDVec * start QMCSimulation * fix tests * update test project * again * store random seed in QMCProblem * status flags; seed rng in QMCSimulation * step! * more stats for report * solve! * progress bar * rename option seed to random_seed, add tests * Tables.jl integration for Report * iteration and Tables.jl interface for QMCSimulation * lomc! calls solve! * deprecate use of lomc! with AbstractMatrix, bump version * finalize_report! does not convert to DataFrame * rename QMCProblem to FCIQMCProblem, add docs * fix doctests * fix doc error * fix bug in QMCSimulation; status metadata; continue with solve!() * fix bug and docstring error from code review * delete commented code and deprecated types * rename report_after_step to report_after_step! * rename ReplicaState to SingleState * rename QMCState.replicas to QMCState.replica_states * fix allocation tests * rename QMCState.replica to QMCState.replica_strategy * re-enable replica keyword in lomc! * rename QMCState.r_strat to QMCState.reporting_strategy * rename refine_r_strat to refine_reporting_strategy * rename post_step to post_step_strategy * rename QMCState to ReplicaState, move states to new file * new SpectralState; tests fail * Exact diagonalization problem (#251) * keys, values and tests for FrozenDVec * ExactDiagonalizationProblem * KrylovKitDirect and LinearAlgebraEigen * fix tests * fix test again * fix doctest * fix again * new attempt * another go * explicitly import eigen * fix bug in test * more time steps for test * test don't fail with pre-v1.9 julia * support and test older Julia versions down to v1.7 * fix rare test failure * fix mpi_runtests on older versions * ArpackEigs * howmany and success fields in ED results * more consistent show method * LOBPCG * fix test * make ED tests reproducible * ExactDiagonalization module * yield `success` on iteration of solve result * rename solvers, matrix_free keyword * LazyDVecs * EDResult for IterativeSolversExt * all algorithms now use EDResult * simplify keyword argument handling * changes from code review * fix tests * whitespace only * Apply suggestions from code review Co-authored-by: mtsch <matijacufar@gmail.com> * suggestions from code review * rename BasisSetRep to BasisSetRepresentation, deprecate BasisSetRep * bump julia compat to v1.9, remove save_dvec and load_dvec * better tests * print diagnostic infor * re-seed rng * different seed * make convergence optional when testing LOBPCG * Apply suggestions from code review Co-authored-by: mtsch <matijacufar@gmail.com> * changed .sm to .sparse_matrix and .h to .hamiltonian * fix doctest * fix doctest --------- Co-authored-by: Joachim Brand <joachim.brand@gmail.com> Co-authored-by: mtsch <matijacufar@gmail.com> * state_vectors, single_states * fix tests * fix allocation tests * docs * fix documentation * rename FCIQMCProblem to ProjectorMonteCarloProblem * make QMCSimulation mutable * fiddle with state_vectors * keyword argument algorithm for ProjectorMonteCarloProblem * rename spectral_states to single_states, replica_states to spectral_states * rename QMCSimulation to PMCSimulation * rename fields in SingleState * improve tests * allow change strategies for continuation solve! * shift_strategy and time_step_strategy now live inside FCIQMC * docstring fix * change lomc! to use solve! * export num_replicas and num_spectral_states; new way of setting up starting vectors * suggestions from code review * enforce integer argument for AllOverlaps * getindex for ReplicaState and SpectralState * StateVectors * remove algorithm from PMCSimulation, remove algorithm and hamiltonian from ReplicaState * export GramSchmidt * rename files * fix benchmarks * BHM-example.jl uses new code; docstring for PMCProblem * fix error * typos * suggestions from code review * reuse working memory * typo and tests * change default for default_starting_vector * tweaks to BHM-example * fix solve documentation * cross reference the solve docstrings * fix algorithm bug * remove spurious import --------- Co-authored-by: Joachim Brand <joachim.brand@gmail.com> Co-authored-by: mtsch <matijacufar@gmail.com>
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| Original file line number | Diff line number | Diff line change |
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| # Exact Diagonalization | ||
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| The main functionality of Rimu for exact diagonalization is contained in the module `ExactDiagonalization`. | ||
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| ```@docs | ||
| ExactDiagonalization | ||
| ``` | ||
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| ## `ExactDiagonalizationProblem` | ||
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| ```@docs | ||
| ExactDiagonalizationProblem | ||
| solve(::ExactDiagonalizationProblem) | ||
| init(::ExactDiagonalizationProblem) | ||
| ``` | ||
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| ## Solver algorithms | ||
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| ```@docs | ||
| KrylovKitSolver | ||
| LinearAlgebraSolver | ||
| ArpackSolver | ||
| LOBPCGSolver | ||
| ``` | ||
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| ## Converting a Hamiltonian in to a matrix | ||
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| ```@docs | ||
| BasisSetRepresentation | ||
| build_basis | ||
| Matrix | ||
| sparse | ||
| ``` | ||
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| ## Deprecated | ||
| ```@docs | ||
| BasisSetRep | ||
| ``` | ||
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| module ArpackExt | ||
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| using Arpack: Arpack, eigs | ||
| using CommonSolve: CommonSolve, solve | ||
| using NamedTupleTools: delete | ||
| using LinearAlgebra: norm | ||
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| using Rimu: Rimu, DVec, replace_keys | ||
| using Rimu.ExactDiagonalization: ArpackSolver, MatrixEDSolver, | ||
| LazyDVecs, EDResult | ||
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| struct ArpackConvergenceInfo | ||
| converged::Int | ||
| numiter::Int | ||
| numops::Int | ||
| residual::Vector{Float64} | ||
| end | ||
| function Base.show(io::IO, info::ArpackConvergenceInfo) | ||
| print(io, "converged = $(info.converged), ") | ||
| print(io, "numiter = $(info.numiter), ") | ||
| print(io, "numops = $(info.numops), ") | ||
| print(io, "residual norm = ") | ||
| show(io, norm(info.residual)) | ||
| end | ||
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| function CommonSolve.solve(s::S; kwargs... | ||
| ) where {S<:MatrixEDSolver{<:ArpackSolver}} | ||
| # combine keyword arguments and set defaults for `howmany` and `which` | ||
| kw_nt = (; howmany=1, which=:SR, s.kw_nt..., kwargs...) | ||
| # check if universal keyword arguments are present | ||
| kw_nt = replace_keys(kw_nt, (:abstol=>:tol, :maxiters=>:maxiter)) | ||
| verbose = get(kw_nt, :verbose, false) | ||
| kw_nt = delete(kw_nt, (:verbose,)) | ||
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| # Remove the `howmany` key from the kwargs. | ||
| kw_nt = (; nev=kw_nt.howmany, kw_nt..., ritzvec=true) | ||
| kw_nt = delete(kw_nt, (:howmany,)) | ||
| howmany = kw_nt.nev | ||
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| # set up the starting vector | ||
| v0 = if isnothing(s.v0) | ||
| zeros((0,)) | ||
| else | ||
| # convert v0 to a DVec to use it like a dictionary | ||
| dvec = DVec(s.v0) | ||
| [dvec[a] for a in s.basissetrep.basis] | ||
| end | ||
| # solve the problem | ||
| vals, vec_matrix, nconv, niter, nmult, resid = eigs(s.basissetrep.sparse_matrix; v0, kw_nt...) | ||
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| verbose && @info "Arpack.eigs: $nconv converged out of $howmany requested eigenvalues,"* | ||
| " $niter iterations," * | ||
| " $nmult matrix vector multiplications, norm of residual = $(norm(resid))" | ||
| success = nconv ≥ howmany | ||
| # vecs = [view(vec_matrix, :, i) for i in 1:length(vals)] # convert to array of vectors | ||
| coefficient_vectors = eachcol(vec_matrix) | ||
| vectors = LazyDVecs(coefficient_vectors, s.basissetrep.basis) | ||
| info = ArpackConvergenceInfo(nconv, niter, nmult, resid) | ||
| if !success | ||
| @warn "Arpack.eigs did not converge for all requested eigenvalues:" * | ||
| " $nconv converged out of $howmany requested value(s)." | ||
| end | ||
| return EDResult( | ||
| s.algorithm, | ||
| s.problem, | ||
| vals, | ||
| vectors, | ||
| coefficient_vectors, | ||
| s.basissetrep.basis, | ||
| info, | ||
| howmany, | ||
| vec_matrix, | ||
| success | ||
| ) | ||
| end | ||
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| end # module |
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