Tags give the ability to mark specific points in history as being important
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0.9.0
9d1c7f3e · ·Version 0.9.0 New functions and improvement on existing functions: Response functions A new type, DoubleTri (a double tri-diagonal form, with a valence and a conduction chain). It converts to and from all the other types, block and scalar. It works with Evaluate, printing, ToTable, Rotate, Transpose, InvertEnergy, Chop, scaling, #G, CalculateRho, ToOperator and the impurity Hamiltonians. New functions: ResponseFunction.Downfold: a subspace of the inverse. A chain is downfolded by band reduction. Method "Mesh"works on an energy grid. EffectiveHamiltonian and FromEffectiveHamiltonian. Transpose and RemovePolesInInterval. CalculateRho(G): the density matrix of a response function. Elements. Rotate with options; BlockBandDiagonalize of a response function goes through it. Read and write fields G.Mu, G.Name and G.Type. New global functions: CalculateGfromG0andSigma (Method = ListOfPolesG0, TriDiagonalG0 or AndG0) and CalculateGbathfromGandSigma. New options on existing functions: ChangeType: NTriMax, NTriMaxVal, NTriMaxCon, MinimalPoleDistance, MinimalPoleWeigth, Method. ReducePoles: Method = "Number" or "Weight". ToOperator: Nv, Nc, GvalBath, GconBath, TransformImpurity. SingularValue (the orthonormalisation threshold, now separate from Epsilon) is accepted almost everywhere. Lattice, tight binding and DMFT CalculateG: The self energy can be any response function type, a single number, or given per atom or per atom and shell. New options EnergyGrid, Method "Mesh" with Lambda, and HybridizationFunction (also returns the augmented propagator per atom). The k-points are diagonalised in parallel. CalculateBands: takes a self energy and characters, has Method "Mesh", and runs in parallel. Graphics.PlotBands: was an empty placeholder at 0.8 and now works. It has interpolation, characters, SecondColor, Transparancy and SecondTransparancy, EmptyPathWidth, Saturation and NPixelX/NPixelY. Tight-binding functions: New: TightBinding.New(Table), Copy, Chop, Derivative, ShiftOnsiteEnergy, CalculateMu, ExportCIF and SlaterKosterTable. AddSpin can now also be called as a method. A model can be called at a k-point, TB(k), with the options AsOperator and ConstantPhaseInUnitCell. Impurity spectra CreateSpectra with hybridisation functions: New options NBathExcitations, NonCrossing, NTriFull and GridPoints. New Method option: Auto, Dense, Lanczos or Mesh. A self energy can be used with Tensor = true on the sparse route. Tensor RIXS (Michelangelo): CreateResonantSpectra with a tensor result and a TensorBasis option. New spectra methods GetPowderTensor, ContractSpectraTensorWithPolarization, Conjugate and Transpose. New global functions CoupledCartesianToSphericalTensorKMatrix and CoupledSphericalTensorKToSphericalTensorYMatrix. Operators, bit masks and matrices New: AngularMomentumOperators and ShellAverage. The Basis values "Z", "K" and "jjz" of NewOperator now work. New: BitMaskAnd, BitMaskOr and BitMaskXor. Matrices (Sarah Goerlitz wrote GeneralEigensystem): GeneralEigensystem, NullSpace, HermitianPart, AntiHermitianPart, Traceand Matrix.RemoveSpin. Graphics Graphics.Plot options: ColorMap, ColorFunction (functions as options), Scale, WaterfallOffset, WaterfallShift, XTicks/YTicks, SpectraStart/SpectraStop/SpectraStep, UseResonantEnergy and Interpolate. Graphics.Plot behaviour: Automatic y range for waterfall plots and block response functions. Lists of points on any mesh. Graphics.Add: New Layer option. Bitmaps from a colour function or a matrix, with a transparent colour. New Pixelated option. New Graphics functions: Graphics.Rotate, Graphics.ToTable, Graphics.New(Table), and RelativeSize in the SVG output. Input/output and command line New: io.mkdir. io.put now also writes matrices, nested response functions, tight-binding models (which io.get reads back), graphics objects and operator restrictions. New global ScriptDirectory: the absolute directory of the input file. As well as several bug repairs. Build and CI CMake build and CI matrix jobs (Thomas Isensee). macOS: Accelerate's new LAPACK, OpenMP and -O3. Windows compatibility: uint and stpcpy removed. gcc warning fixes (Florian Goth). CI publishes to the public server and syncs tags to git.quanty.org.
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0.4
e9f9588b · ·Cpp release with many new functions -- Matrix manipulation -- Interaction with DFT -- Interpolation objects for radial functions -- Green's function objects and manipulation Response function type (work in progress) -- Post-script and plotting options (work in progress)
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0.1
1736feb7 · ·Stable release Summer 2018 This is a somewhat in-between release as it has many open functions. The core should be stable and finished though. The next release should include only finished functions.
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0.0
f5f1cb40 · ·Original Master file with work in progress of several authors. Not a stable release