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Exact diagonalization problem #251
Exact diagonalization problem #251
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Benchmark resultJudge resultBenchmark Report for /home/runner/work/Rimu.jl/Rimu.jlJob Properties
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Very nice!
Left some comments.
Co-authored-by: mtsch <matijacufar@gmail.com>
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Very nice! Some minor comments.
Co-authored-by: mtsch <matijacufar@gmail.com>
…tionProblem
* 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>
Solve interface for exact diagonalization problems
New features
ExactDiagonalizationProblem
wraps a Hamiltonian, starting address/vector and keyword arguments to be used withinit
and `solve'KrylovKitExt
module are only available from v1.9 onwards and are not tested on the older versions