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ChangeLog.txt
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ChangeLog.txt
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2023-08-08 Version 6.06
Bug Fixes
* Kitaev: bug fix for sminus operator (Jacek H.)
* Bug Fix: root-N Krylov restart (Alberto N.)
* Braket: resize sites_ fix for !stringorder (Jacek H.)
* <gs|!stringorder=A:B:C|gs> now checks op B (Jacek H.)
* TargetingCorrectionA: bug fix
* observe's readOnDemand: bug fix (Pontus L.)
* observe's readOnDemand doesn't support threads > 1
* nodmrgtransform SolverOptions: bug fix (Bradraj P.)
* FermionSpinless: Warning Corrected
* noClobber fix: reading .cout backwards (Alberto N.)
* toolboxdmrg: fixes
New features
* KitaevWithGammasReal, WithCharge (Pontus L.)
* FiniteLoop @auto
* SolverOptions=noTermAlias
* HubbardHolsteinSpinless added (Alberto N.)
* Interaction-assisted hopping added (Nitin K.)
see ci 470
* FeBasedSc has extension SpinDependentHopping (Nitin K.)
* TargetFermionicParity=even or odd (Bradraj P.)
* IsingMultiOrb model added (Alberto N.)
* Model Connections lambda accepts time now (Alberto N.)
Refactoring and Improvements
* GeometryValueModifier deleted (Alberto N.)
* Partial work on SDHS (Alberto N.)
* FindSymmetrySector collapses sectors now
* Diagonalization: refactored
* checks against partial sweeps
* ExpressionCalculator deleted in PsimagLite
* Truncation: warn if nominal m decreased during run
* clang format configuration file added
2022-05-10 Version 6.04
Bug fixes:
* Kitaev: bug fix for SySx and SySz terms.
Bug introduced on September 9th, 2021.
* SolverOptions honors commas now
* Recovery files contain ParametersDmrgSolver now
Interface changes:
* fixLegacyBugs deleted and used by default; use
keepLegacyBugs to keep the old bugs
New Features:
* AddOneSiteHamiltonian= available for all models
* RecoverySave= understands %t as time, and %ll as the loop length
* TargetingCVEvolution now available (w. Alberto N.)
see arXiv:2204:03165
* TargetingExpression supports TimeEvolve{} now
* TimeVectorsChebyshev ready for tests (Alberto N.)
* FiniteLoops's 3rd number of triplet can be more than a number now
Code Refactoring:
* ApplyOperatorExpression: interface to TVs changed
* TargetingBase: interface to ApplyOperatorExpression changed
Models:
* FermionSpinLess accepts a custom calcMu function (Bradraj P.)
* ModelHeisenberg supports MagneticFieldX and MagneticFieldY independently
* ModelHeisenberg2 added with (Jx, Jy, Jz); ci 70 and 71
* HubbardHolstein improved (Alberto N.)
Scripts:
* minCompile.pl added for minimal compilation
* fromOut{Space,Spectrum}.pl supports Ainur now
* OmegaUtils scripts support GeometrySubKind=ModifierTakeOddOnly
* procOmegas.pl supports complex numbers (Pontus L.)
2021-11-19 Version 6.02
Bug fixes
* SVD is now normalized
* checkThatQnsAreNotReallySorted has
been disabled for SDHS (site-dependent
Hilbert Spaces)
* TargetingExpression fixes (Max Sroda)
* observe: sign of fermionic correlations
corrected so that i < j and j > i have
opposite signs.
* termGeometryReplacement bug fix
(the bug did not affect any models, but
see KitaevExtended below)
New features
* Restarting from real to complex is now possible
* TargetingExpression complex scalar support
* Targeting Chebyshev vectors: fix to
correction (Alberto Nocera)
* TargetingRixDynamics: applying two
operators with product is now possible
(Alberto N.)
* TargetingCVEvoluion added (Alberto N.)
* FindSymmetrySector= awesome predicated
added (Pontus L.)
* RecoverySave works with shrinkstacksondisk
* SolverOptions=noClobber
* FirstRitz= line added
* wftstackondisk implemented
(in order to decrease RAM)
* observe: readOnDemand in SolverOptions=
added (in order to decrease RAM)
* OpOnSiteThreshold= added
(in order to decrease RAM)
Models
* Operator identity available for all models
(Max Sroda)
* KitaevWithCharge implemented (Bradraj P.)
* HubbardHolstein supports more interactions
(Alberto N.)
* FeAs: orbital dependence for interactions added
* FeAs: AnistropyD= line added
* HubbardOneBand: Magnetic field along x added
* Entangler for Heisenberg Spin 1 now works
* KitaevExtended uses termGeometryReplacement now
* FermionSpinless WithDelta added (Bradraj P.)
Refactoring
* We have deleted more SU(2) related code
TestSuite
* KitaevGamma chain has inputs now
* Ancilla Spin 1 inputs added
* tests added for GeometryValueModifier=
Scripts
* quasiParticleWeightZ.pl added
(Bradraj Pandey)
* vonNeumann.pl support symmetrize by option
* inSituVsOmega.pl added
* matrixRawToAinur.pl added
* procOmegas.pl works with Ainur now
* hubbardEnergyInfiniteT.pl added
* sDotSinKspace.pl added
* nq.pl added
* honeycomb.pl supports WithCharge
* honeycomb.pl supports Ainur and
can compute electrons (Pontus L.)
2021-04-22 Version 6.00
bug fixes:
* DmrgSerializer: bug fix in write
* CorrelationsSkeleton: bug fix when ket != bra
user interface:
* SolverOptions=correctionvectorimagonly added (Alberto Nocera)
* SolverOptions=wftstacksondisk added, but cannot
restart or observe if this features is on
* InputCheck: Work in progress to define all Ainur variables
* TSPOperatorMultiplier is now announced
* TridiagOptions now understands printritz (Shi Feng)
scripts:
* ritz.pl script for processing Ritz eigenvalues (Shi Feng)
* fourleg.pl for processing 2+2 ladders.
observe:
* observe: Printing for two-points now can output
a number, vector, or matrix (Bradraj Pandey)
* observe: ManyPointAction in separate file
* OnePointCorrelations: keep legacy bugs to be consistent
with other correlations
* TwoPointCorrelations: actions implemented
new models:
* HeisenbergAncillaC spin = 1 work in progress
* SpinOrbitalModel added (Nitin Kaushal)
* SU(3) model added (Alberto N.)
* KondoEx2: same as KondoEx but with four more
connections (Jacek Herbrych)
TestSuite:
* ci 1610 for KondoEx (Jacek H.)
* ci 1305: dynamics for spin orbit
* ci 20 and 21: time evolution of the Heisenberg model
* ci 61: observes <Q0|c?0';c?1'|Q1> (Alberto N.)
Engine:
* ModelBase: in debug mode now checks
order of one site basis
2020-12-02 Version 5.76
* ScalingInputFeature: For FiniteLoops, for
Target quantum numbers, for TSPSites
* HeisenbergMix: new model: spin 1/2 on the border sites
* HubbardHolstein supports OneSiteTruncation now
* HeisenbergAncillaC: spin > 1/2 bug fix, but
Entangler still wrong in paper and pencil
* procOmegas: When undefined value for site, file
is also printed for better debugging
* procOmegas: supports missing P3
* ci: 4702-4706 HubbardHolstein one site trunc.
* SDHS: two point observe supported
(SDHS means site-dependent Hilbert spaces or models
with different kinds of atoms)
* SDHS: one point observations supported
* SDHS: in-situ measurements supported
* OneSiteTruncation in Engine
* ModelBase::postCtor now reentrant
* Model terms can now be cloned
* Model Hilbert size now cached
* FiniteLoop now a class proper and FiniteLoop.cpp deleted
* Entangler.h deleted
* Changes due to boost serialization headers deleted
2020-10-27 Version 5.74
User interface:
* hd5 file not created when minimizeDisk is in SolverOptions
* SolverOptions=h5dontPrint disables
hd5 debugging messages in debug mode
* operator -B -s site
now prints more information about basis
and operators, including names and dofs
* operator -H
now prints Hamiltonian terms
Model Specific:
* Kitaev has splus and sminus now (Shi Feng)
* Heisenberg: operator maximal added (Pontus)
* HolsteinThin: bug fix for operator n (Alberto)
Scripts:
* outSpaceToDos.pl: sort frequencies numerically (Pontus)
* procOmegas.pl: only warn if TSPSite is not center (Alberto)
* procOmegas.pl -c "" for use with manyOmegas C++ driver
* ProcOmegas.h added for cincuenta
* pgfPlot2Sum.pl added: adds two or more
.pgfplots files
* Pgfplot2max.pl added: For each k, prints
the omega for which spectrum is maximal.
* vonNeumann.pl to extract entropies from cout file (Shi Feng)
Drivers:
* ManyOmegas added, and MPI support added for it
Engine work:
* Trackable operators refactored
* DmrgRunner.h
* Statics cleared for cincuenta; DMRG++ is reentrant
(but not yet for observe)
TestSuite and rigs
* kompile rig compiles cincuenta
* tests 4 and 121 fixed
2020-07-31 Version 5.72
Interface changes:
* observe warns if run didn't set first bit of last triplet.
* libdmrgpp.a is a very light library that is now used
by cincuenta
Model Specific:
* HubbardAncilla: na operator
* tjOneOrbital was deleted: use TjMultiOrb with Orbitals=1
* Kondo symmetries (Thanks to Jacek H.)
* Heisenberg: Aklt.h added
New Features:
* TargetingExpression (Thanks to Shi F. and Oscar A.)
* Include input blob in Recovery files
Scripts:
* hd5ToTime.pl: gives real time of hd5 file
* honeycomb.pl: armchair mode support periodicx
* honeycomb.pl script: better interface
* manyOmegas.pl: jobid no longer needed
* script for Fourier space AND time
* betterTimeObs.pl: sort times numerically (Thanks to Pontus)
* pgfplot: Do not overwrite palette.tex or sample.tex
* omegaCuts.pl script added
* sumRule.pl script added for dynamics
* sq.pl script added (static correlations in k-space)
TestSuite
* test 1955 fixed Awesome Predicates
* test 5504 fixed for Chebyshev dynamics (Thanks to Alberto)
2020-03-13 Version 5.70
Bug fixes:
* BatchedGemm: compilation update
* CorrectionVectorAction with complex correction vector
* TST: Extreme operator application
* observe: Undef variable and tiny memory leak fixed
* observe: fixed rightmost site (Thanks to Max)
* observe 3-point bug fix (Thanks to Max)
* procOmegas.pl: read time only if Cheby (Thanks to Pontus)
Refactoring:
* gemmR replaces GEMM everywhere (Thanks to Ed)
GemmRnb= is available but disabled
New features:
* Compilation: addto basics available in psiTags now
* Support changing TSPTau from one run to next
(Thanks to Pontus)
* observe: special operators use ! (Thanks to Jacek)
* RecoverySave= awesome predicate now (Thanks to Pontus)
* toolboxdmrg can take cout file as input
* SolverOptions= addPidToOutputName is now available (Thanks to Joel)
* ThreadsLevelTwo= now available for nested parallelism
* outSpaceToDos.pl added (Thanks to Bradraj and Rahul)
2020-01-14 Version 5.68
Bug fixes:
* SEVERE bug corrected in observe; see mailing list for details;
in BlockOffDiag.h::toSparse (Thanks to Max, Jacek, Ed)
* HubbardAncilla: c <---> cdagger
* Recovery: modalStruct restart fix
* Precision -p flag is now honored by all output (Thanks to Bradraj)
Scripts
* procOmegas will NOT do Fourier if -X is given to it. (Thanks to Rahul)
TestSuite
* 3511 is now shorter
* postCi can compare complex matrices
New features:
* Custom operators can now be defined in input file;
operators starting with _ are tracked
* Cheby: can now correct vectors, and accepts
ChebyshevCorrectVector= awesome predicate to
control when to correct (Thanks to Alberto)
* ChemicalH work, but not working yet (Alberto)
* CorrectionVectorAction supports complex correction vector
when useComplex is in use; we need to make sure this
does not interfere with RIXS KrylovTime experimental feature...
(Rahul, Alberto)
New Models
* GaugeSpin model to test ChemicalH features (not ready yet)
Engine work
* ModelLinks --> term.push modified API
* OperatorsCache class added, and transposed operators in
their own class
* BasisWithOperators templated on Basis now.
* ReducedOperators deleted
* Apply Factors deleted, along with other SU(2) stuff
* KroneckerDumper has been unhooked (is anyone using it?)
2019-12-09 Version 5.66
User facing
* 3rd number of the finite loop triplet: only one bit
of bit 1, bit 2, and bit 3 may be set
* TSPApplyTo= input line to deal with Sectors and Excited
in NGSTs.
Engine changes
* Changes by Ed due to changes in CrsMatrix regarding performance
* Diagonalization: Quantum symmetry sector before excited level.
* TargetingGroundState: The guess for diagonalization sums
over all excited states.
* Site-dependent Hilbert spaces (SDHS): only ground state
and in-situ measurements for now. See HolsteinThin model.
* ModelHelperLocal and HamiltonianConnection no
longer depend on symmetry sector
* Eigs of density matrix sorted only once (thanks to Alberto)
New features and models:
* HubbardAncilla supports hot mode
* Braket actions for observe; only for 4-points for now
* HolsteinThin to showcase site dependent Hilbert spaces (SDHS)
Scripts
* Work by Pontus on procOmegas for Excited
* betterTimeObs.pl script by Bradraj
TestSuite
* 5800.ain with complex numbers and Ainur
* manyOmegas supports Ainur inputs
* procOmegas supports Ainur inputs
2019-11-08 Version 5.64
* MultiExcited implemented
but changes are needed
* Multiple sectors implemented,
TargetingMultiQ no longer needed
* Bug fix for Ancilla (bug introduced in March 2019)
* Graphene model implemented
* SolverOptions now a class
2019-09-23 Version 5.62
User facing:
* -S command line option overrides Threads=
* PrintHamiltonianAverage= predicate awesome
* SaveDensityMatrixEigenvalues= predicate awesome
Scripts:
* OmegaUtils: asks if repeated keys found
* honeycomb lattice scripts
performance:
* Basis::setToProduct parallelized
features:
* Model=Heisenberg supports magnetic field in x direction
2019-08-13 Version 5.60
bug fix:
* reducedOperator is now thread safe
* Operators.h: There was a trailing / in hdf5 file
* Ainur: complex matrices need more work
* AUTHORS file added
performance:
* NotReallySort.h now gone, and algorithm should perform way better
* ArrayOfMatStruct allocates only if number of non-zeroes is
greater than zero
* externalProduct now permutes rows and cols on-the-fly
* OperatorStorage.h : shim for CrsMatrix.h for now, but
will make operator storage more performant in the future
scripts:
* OmegaUtils: support -N or non-negative intensities only
new features
* Entanglers: exact energy written to cout now
* t-J anisotropic model added (Nirav)
* added SolverOptions
noPrintHamiltonianAverage for ancilla evolution runs
2019-06-25 Version 5.58
Scripts:
* procOmegas writes out.space
* OmegaUtils supports open boundary condition
* fromOutSpace performs Fourier transform from out.space
New features:
* TargetingMultQ added
* KondoEx added
* RestartStruct takes new input lines
* RecoverySave and Load supported only by loop
* ./observe -f data.hd5
can now be used instead of ./observe -f input.inp
2019-05-20 Version 5.56
Scripts:
* correlations.pl6 added
* delta delta read and write scripts
* pgfplot.pl: various improvements
* procOmegas: supports Chebyshev
User Interface:
* OuputFile= can now be omitted from input
Bug fixes:
* RashbaSOC: bug fixes
New Features
* Chebyshev non-RIXS now works
* RixsDynamics: supports Chebyshev (more testing needed)
Refactor:
* OneOperatorSpec moved to PsimagLite so Lanczos++ can use it
* KrylovHelper added
* Wft Helper added
TestSuite:
* ci: 4804 and 4808 for RashbaSOC
* ci: 3510-3511 and 3530-3532 for Chebyshev non-RIXS
* ci and postCi now can verify out.spectrum files
2019-04-02 Version 5.54
Scripts:
* fromOutSpectrum.pl: redoes *pgfplots from out.spectrum
* spectrumSum.pl to sum out.spectrum files
User Interface:
* Params for Lanczos for each loop
* MaxMatrixRankStored is now suggested when Lanczos fails
* ChebyshevTransform as a vector of c and d
* OperatorsChangeAll option now at runtime
New Features:
* HubbardOneBandRashbaSOC implemented
* observe for NGSTs: observe p-vectors if saveoption bit set
* multi-site expressions (work in progress)
TestSuite
* test 4800 for HubbardOneBandRashbaSOC
* test 150 for testing input formats
* test 130 for multi-site expressions
Refactoring
* isCanonical is now a model property
* Targeting printNormsAndWeights now in TargetingCommon
* Checkpoint no longer depends on Targeting
* TargetingSelector
* enum class in ProgramGlobals replaces enum
* ObserverHelper: pointer to CoO no longer a member,
but passed to member functions instead
* ObserverHelper: bra and ket no longer members,
but passed to member functions instead
2019-03-07 Version 5.52
Compilation:
* DMRG++ compiles on MacOS
Refactoring:
* Target selection now in TargetSelector
* procOmegas: no longer writes .space and .sq files
Performance:
* WftAccelBlocks improved by Ed
* BlockDiagWf improved by Ed
New Features:
* pgfplot.pl and TeX templates added
* procOmegas: cheby support
* Multi-site Expressions In-Situ: work started
* Intent input line: work started
TestSuite:
* ci: prefer Ainur inputs
* inp2ain to help convert to Ainur inputs
2019-01-31 Version 5.50
Bug fixes:
* Kitaev: bug fix when using gammas
* OperatorSpec: bug fixes for bracketed sites
User interface:
* openblas used by default
* observe: onepoint no longer supported
* bare operator-specs no longer supported
(except for RixsDynamic)
New features:
* CorrectionVector can restart from a previous
CorrectionVector run
* TargetingRixDynamic: cocoon for Cheby
(contributed by Alberto)
Refactoring:
* TargetingCommon: legacy cocoons deleted
* PreOperator classes deleted
* Stages of Targeting now in StageEnum
2019-01-22 Version 5.48
New features:
* TargetingChebyshev: needs cocoon
* Model KitaevWithGammas
* InfiniteLoopeptStates= can be used for restarts
* <bra|ket> with empty op-spec now accepted
* coutAnalysis: prints max and average of each item
Engine:
* TargeParams* clean up
* Targeting* clean up
2019-01-03 Version 5.46
Compilation:
* C++11 required
Model Interface
* LinkProduct* removal and addition of
fillModelLinks with its documentation
Engine
* Operator has fermionOrBoson member
instead of fermionSign
TestSuite:
* ci accepts -e regex
* sanityRig started
2018-12-19 Version 5.44
Developer's interface:
* Changes to Model interface; see the manual for details
User visible:
* Hubbard and related models: sz has correct 0.5 factor now
New features:
* ChebyshevTargeting added but not yet ready (Alberto)
Documentation:
* Operator Expressions now documented in manual
(only canonical ones supported for now)
Build system:
* boost-devel is now a dependency. Only header
files are used; the boost runtime(s) aren't used
2018-12-10 Version 5.42
Bug fixes:
* WARNs about unsupported movements
Features
* Echoes input file in base64 and cmd line
* ModelHeisenberg: anisotropyE added
* Model instrospection via operator executable
Docs
* documentation updated
Scripts
* getInSitu.pl script added
* OmegaUtils: prints also pgfplots
Build System
* configure.pl: can use default config via env
2018-10-25 Version 5.40
Bug fixes:
* minimizeDisk is incompatible with RecoverySave
(reported by Wael)
Performance:
* CorrectionVectorSkeleton: better calR (contributed by Ed)
* coutAnalysis improvements
* timing matrixVectorKron
New defaults:
* KrylovNoAbridge SolverOptions added (KrylovAbridge now the default)
New features:
* shinkStacksOnDisk SolverOptions feature to reduce RAM usage
(requested by Nivav)
* deltaEnergies script added to help convergence studies
2018-09-27 Version 5.38
Bug fixes: