├── .github └── workflows │ ├── docker.yml │ └── test.yml ├── .gitignore ├── .gitmodules ├── .readthedocs.yaml ├── CMakeLists.txt ├── Dockerfile ├── LICENSE.txt ├── QuTreeConfig.cmake.in ├── README.md ├── contrib ├── CMakeLists.txt ├── Hamiltonians │ ├── CMakeLists.txt │ ├── Hamiltonians.cpp │ ├── Hamiltonians.h │ ├── Operators │ │ ├── CH3_meanfield │ │ │ ├── CH3_meanfield.cpp │ │ │ ├── CH3_meanfield.h │ │ │ └── CMakeLists.txt │ │ ├── CH3_quasiexact │ │ │ ├── CH3_quasiexact.cpp │ │ │ ├── CH3_quasiexact.f │ │ │ ├── CH3_quasiexact.h │ │ │ ├── CH3_quasiexact.wrong.f │ │ │ ├── CMakeLists.txt │ │ │ ├── TrafoCH3Quasiexact.cpp │ │ │ ├── TrafoCH3Quasiexact.h │ │ │ └── operatoren.quasiexact.f │ │ ├── CMakeLists.txt │ │ ├── CoupledHO │ │ │ ├── CMakeLists.txt │ │ │ ├── CoupledHO.cpp │ │ │ ├── CoupledHO.h │ │ │ ├── multilayer_CHO.cpp │ │ │ └── multilayer_CHO.h │ │ ├── ElectronicStructure │ │ │ ├── ElectronicStructure.cpp │ │ │ ├── ElectronicStructure.h │ │ │ ├── FermiGas.cpp │ │ │ ├── FermiGas.h │ │ │ ├── JordanWigner.cpp │ │ │ └── JordanWigner.h │ │ ├── GateOperators │ │ │ ├── Arithmetic.cpp │ │ │ ├── Arithmetic.h │ │ │ ├── CMakeLists.txt │ │ │ ├── GateOperators.cpp │ │ │ ├── GateOperators.h │ │ │ ├── QFT.cpp │ │ │ ├── QFT.h │ │ │ ├── Register.cpp │ │ │ └── Register.h │ │ ├── IntegerFactorisation │ │ │ ├── CMakeLists.txt │ │ │ ├── IntegerFactorisation.cpp │ │ │ └── IntegerFactorisation.h │ │ ├── Ising │ │ │ ├── CMakeLists.txt │ │ │ ├── Graph.h │ │ │ ├── Ising.cpp │ │ │ ├── Ising.h │ │ │ ├── Pauli.cpp │ │ │ ├── Pauli.h │ │ │ ├── Vertex2D.cpp │ │ │ ├── Vertex2D.h │ │ │ ├── main │ │ │ └── main.cpp │ │ ├── Molecules │ │ │ ├── NOCl.cpp │ │ │ ├── NOCl.h │ │ │ └── NormalModes.h │ │ ├── NDI │ │ │ ├── NDIHamiltonian.cpp │ │ │ └── NDIHamiltonian.h │ │ ├── NOCl │ │ │ ├── CMakeLists.txt │ │ │ ├── NOCl.cpp │ │ │ └── NOCl.h │ │ ├── NumberPartitioning │ │ │ ├── CMakeLists.txt │ │ │ ├── NumberPartitioning.cpp │ │ │ ├── NumberPartitioning.h │ │ │ ├── NumberPartitioning_MLO.cpp │ │ │ └── NumberPartitioning_MLO.h │ │ ├── Operators.h │ │ ├── PhysicalSystems │ │ │ ├── SpinBoson.cpp │ │ │ ├── SpinBoson.h │ │ │ ├── StandardOperatorLibrary.cpp │ │ │ └── StandardOperatorLibrary.h │ │ ├── PortfolioOptimization │ │ │ ├── PortfolioOptimization.cpp │ │ │ └── PortfolioOptimization.h │ │ ├── StandardKEO │ │ │ ├── CMakeLists.txt │ │ │ ├── StandardKEO.cpp │ │ │ └── StandardKEO.h │ │ ├── UnsupervisedLearning │ │ │ ├── CMakeLists.txt │ │ │ ├── MNISTdata.cpp │ │ │ ├── MNISTdata.h │ │ │ ├── PictureInterface.cpp │ │ │ └── PictureInterface.h │ │ ├── scattering │ │ │ ├── CMakeLists.txt │ │ │ ├── scattering.cpp │ │ │ └── scattering.h │ │ └── schaepers │ │ │ ├── fortran │ │ │ └── schaepers.f │ │ │ ├── schaepers.cpp │ │ │ └── schaepers.h │ └── PESs │ │ ├── CDVRModelV │ │ ├── CDVRModelV.cpp │ │ ├── CDVRModelV.h │ │ └── CMakeLists.txt │ │ ├── CDVRModelV2 │ │ ├── CDVRModelV2.cpp │ │ ├── CDVRModelV2.h │ │ └── CMakeLists.txt │ │ ├── CDVRModelV3 │ │ ├── CDVRModelV.cpp │ │ ├── CDVRModelV.h │ │ └── CMakeLists.txt │ │ ├── CH3Cl │ │ ├── CMakeLists.txt │ │ ├── PES_CH3Cl.cpp │ │ ├── PES_CH3Cl.h │ │ ├── bk │ │ │ ├── CMakeLists.txt │ │ │ ├── PES_CH3Cl.cpp │ │ │ ├── PES_CH3Cl.h │ │ │ ├── Random.f │ │ │ ├── common.incl │ │ │ ├── coordToEn.f │ │ │ ├── ctrans_MeX.f │ │ │ ├── damp.incl │ │ │ ├── diag_herm.f │ │ │ ├── fort.66 │ │ │ ├── input_MeX.f │ │ │ ├── keys.incl │ │ │ ├── model_MeX.f │ │ │ ├── morse.incl │ │ │ ├── params.incl │ │ │ ├── plot.incl │ │ │ ├── ranlfg.inc │ │ │ ├── refgeomtest.f │ │ │ ├── rs.f │ │ │ ├── states.incl │ │ │ ├── vwz_MeX.f │ │ │ └── vwz_MeX.incl │ │ ├── common.incl │ │ ├── coordToEn.f │ │ ├── ctrans_MeX.f │ │ ├── damp.incl │ │ ├── fort.66 │ │ ├── model_MeX.f │ │ ├── params.incl │ │ ├── refgeomtest.f │ │ ├── rs.f │ │ ├── states.incl │ │ ├── vwz_MeX.f │ │ └── vwz_MeX.incl │ │ ├── CH3_1 │ │ ├── CH3Potential.cpp │ │ ├── CH3Potential.f │ │ ├── CH3Potential.h │ │ └── CMakeLists.txt │ │ ├── CH4_SM │ │ ├── CMakeLists.txt │ │ ├── PES_CH4SM.cpp │ │ ├── PES_CH4SM.f90 │ │ ├── PES_CH4SM.h │ │ ├── README.txt │ │ ├── ch4.cart │ │ ├── ch4_cbs-f12-hl_PES.inp │ │ ├── ch4_cbs-f12-hl_PES.out │ │ ├── ch4_cbs-f12-hl_TROVE_Pmax-14_energies.txt │ │ ├── ch4_sm.par │ │ ├── pes.ch4.yurchenko.main.f90 │ │ ├── pes.inp │ │ └── xy4_PES.f90 │ │ ├── CH4_schwenke │ │ ├── CMakeLists.txt │ │ ├── PES_CH4.cpp │ │ ├── PES_CH4.f │ │ └── PES_CH4.h │ │ ├── CH5+_Bowman │ │ ├── CMakeLists.txt │ │ ├── PES_CH5P.cpp │ │ ├── PES_CH5P.f │ │ ├── PES_CH5P.h │ │ └── fit.2.inc │ │ ├── CMakeLists.txt │ │ ├── LinearVibronicCoupling │ │ ├── CMakeLists.txt │ │ ├── LinearVibronicCoupling.cpp │ │ └── LinearVibronicCoupling.h │ │ ├── Model1 │ │ ├── CMakeLists.txt │ │ ├── Model1.cpp │ │ └── Model1.h │ │ ├── NO3_eisfeld │ │ ├── ctrans-ang.f90 │ │ ├── init.f90 │ │ ├── vpot.f90 │ │ └── vwzprec.f90 │ │ ├── NOCl │ │ ├── CMakeLists.txt │ │ ├── NOClPotential.cpp │ │ └── NOClPotential.h │ │ ├── OCSHe │ │ ├── CMakeLists.txt │ │ ├── OCSHePotential.cpp │ │ ├── OCSHePotential.h │ │ ├── ocsheextpot-bdheocs.f │ │ ├── ocsheparas.dat │ │ ├── ocsheplm.f │ │ ├── ocshepot.f │ │ └── ocshesumleg.f │ │ ├── PES_HCH4_Zhang │ │ ├── CMakeLists.txt │ │ ├── PES_HCH4_Zhang.cpp │ │ ├── PES_HCH4_Zhang.f │ │ └── PES_HCH4_Zhang.h │ │ ├── PESs.h │ │ ├── hehe │ │ ├── CMakeLists.txt │ │ ├── adiabatic_correction.mod │ │ ├── araki_sucher.mod │ │ ├── born_oppenheimer.mod │ │ ├── breit.mod │ │ ├── cowan_griffin.mod │ │ ├── darwin_1el.mod │ │ ├── darwin_2el.mod │ │ ├── he_he_potential.h │ │ ├── hehepotential.cpp │ │ ├── hehepotential.f │ │ ├── hehepotential.h │ │ ├── hehepotentials.f90 │ │ ├── potential_interface.mod │ │ ├── retardation.mod │ │ ├── total_fit.mod │ │ └── total_fit_sigma.mod │ │ └── liu_ch4cl │ │ ├── CMakeLists.txt │ │ ├── liuch4cl.cpp │ │ ├── liuch4cl.h │ │ └── pipNN │ │ ├── biases.txt │ │ ├── ch4cl-pipnn.f │ │ ├── nnparam.mod │ │ ├── potential.f │ │ └── weights.txt ├── mctdh │ ├── CMakeLists.txt │ ├── Hamiltonian_parser.cpp │ ├── Hamiltonian_parser.h │ ├── main.cpp │ ├── mctdh.cpp │ ├── mctdh.h │ ├── mctdh_state.h │ ├── yaml_extension.cpp │ └── yaml_extension.h └── qvm │ ├── CMakeLists.txt │ ├── Circuits │ ├── Arithmetic.cpp │ ├── Arithmetic.h │ ├── CMakeLists.txt │ ├── GateOperators.cpp │ ├── GateOperators.h │ ├── QFT.cpp │ ├── QFT.h │ ├── QuantumCircuits.cpp │ ├── QuantumCircuits.h │ ├── Random.cpp │ ├── Random.h │ ├── Register.cpp │ ├── Register.h │ ├── Shor.cpp │ ├── Shor.h │ ├── ShorSparsetensor.cpp │ ├── ShorSparsetensor.h │ ├── TensorOperatorTreeCircuits.cpp │ ├── TensorOperatorTreeCircuits.h │ ├── VQE.cpp │ ├── VQE.h │ ├── VQE │ │ ├── ElectronicStructure.cpp │ │ ├── ElectronicStructure.h │ │ ├── JordanWigner.cpp │ │ ├── JordanWigner.h │ │ ├── SOPexpectedvalue.cpp │ │ └── SOPexpectedvalue.h │ └── randomcircuit_depricated.cpp │ ├── ConditionalQuantumInstruction.cpp │ ├── ConditionalQuantumInstruction.h │ ├── FullRank.cpp │ ├── FullRank.h │ ├── GoTo.h │ ├── IfElse.cpp │ ├── IfElse.h │ ├── InTimeQuantumInstruction.cpp │ ├── InTimeQuantumInstruction.h │ ├── Instruction.h │ ├── Label.h │ ├── MeasurementInstruction.cpp │ ├── MeasurementInstruction.h │ ├── Measurements.cpp │ ├── Measurements.h │ ├── NumberTheory.cpp │ ├── NumberTheory.h │ ├── OutputInstruction.cpp │ ├── OutputInstruction.h │ ├── QVM.cpp │ ├── QVM.h │ ├── QVMParameters.h │ ├── QVMState.h │ ├── QuantumCircuit.cpp │ ├── QuantumCircuit.h │ ├── QuantumInstruction.cpp │ ├── QuantumInstruction.h │ ├── RandomProjectorInstruction.cpp │ ├── RandomProjectorInstruction.h │ ├── Util │ ├── OverlapUtilities.cpp │ ├── OverlapUtilities.h │ ├── QuadraticSieve.cpp │ ├── QuadraticSieve.h │ ├── filenames.cpp │ ├── filenames.h │ ├── long_integer.cpp │ ├── long_integer.h │ ├── statisticalWavefunction.cpp │ └── statisticalWavefunction.h │ └── qvm_main.cpp ├── docs ├── Makefile ├── conf.py ├── doxygen │ └── Doxyfile ├── index.rst ├── make.bat ├── requirements.txt └── sphinx │ ├── core.rst │ ├── doxygen_index.rst │ ├── example_1.rst │ ├── example_2.rst │ ├── example_3.rst │ ├── example_4.rst │ ├── example_5.rst │ ├── example_6.rst │ ├── installation.rst │ ├── treeclasses.rst │ ├── treeoperators.rst │ ├── treeshape.rst │ ├── tutorial_1.rst │ ├── tutorial_2.rst │ ├── tutorial_3.rst │ └── util.rst ├── examples ├── CMakeLists.txt ├── demo.cpp ├── example_1.cpp ├── example_2.cpp ├── example_3.cpp ├── mctdh │ ├── CoupledHarmonicOscillator.128.4.4.yaml │ ├── ch3.yaml │ ├── coupledHO.4.yaml │ ├── nocl.cdvr.yaml │ ├── nocl.sop.yaml │ ├── portfolioOptimization.nasdaq.25.yaml │ └── tickers.csv ├── multilayer_example.cpp └── qvm │ ├── 2DRandomCircuit.BalancedTree.yaml │ ├── 2DRandomCircuit.HybridTree.yaml │ ├── 2DRandomCircuit.MPS.14-13-13-14.yaml │ ├── 2DRandomCircuit.MPS.18-9-9-18.yaml │ └── 2DRandomCircuit.Tucker.yaml ├── include ├── Applications │ ├── ApplyFirstOrder.h │ ├── CMFIntegrator.h │ ├── Eigenstates.h │ ├── SCF.h │ ├── TreeApplyOperator.h │ └── TreeApplyOperatorDynamic.h ├── CMakeLists.txt ├── Core │ ├── Matrix.h │ ├── MatrixBLAS.h │ ├── Matrix_Extension.h │ ├── Matrix_Extension_Implementation.h │ ├── Matrix_Implementation.h │ ├── Tensor.h │ ├── TensorBLAS.h │ ├── TensorShape.h │ ├── Tensor_Extension.h │ ├── Tensor_Extension_Implementation.h │ ├── Tensor_Implementation.h │ ├── Vector.h │ ├── Vector_Implementation.h │ └── stdafx.h ├── DVR │ ├── CDVR.h │ ├── DeltaVTree.h │ ├── GridRepresentation.h │ ├── MatrixTensorTree.h │ ├── MatrixTensorTreeFunctions.h │ ├── SymXMatrixTrees.h │ ├── TDDVR.h │ ├── TreeGrids.h │ ├── XMatrixTrees.h │ └── cdvr_functions.h ├── QuTree.h ├── TreeClasses │ ├── Discrete │ │ ├── BlockTree.h │ │ ├── LabelTree.h │ │ ├── SymmetricSCF.h │ │ └── U1Symmetry.h │ ├── EdgeAttribute.h │ ├── EntropyTree.h │ ├── HamiltonianRepresentation.h │ ├── IntegratorInterface.h │ ├── IntegratorVariables.h │ ├── LayerInterface.h │ ├── MatrixTensorTree.h │ ├── MatrixTensorTreeFunctions.h │ ├── MatrixTree.h │ ├── MatrixTreeFunctions.h │ ├── MatrixTreeFunctions_Implementation.h │ ├── NodeAttribute.h │ ├── SOPMatrixTrees.h │ ├── SparseMatrixTree.h │ ├── SparseMatrixTreeFunctions.h │ ├── SparseMatrixTreeFunctions_Implementation.h │ ├── SparseNodeAttribute.h │ ├── SparseTensorTree.h │ ├── SparseTree.h │ ├── SpectralDecompositionTree.h │ ├── SymMatrixTree.h │ ├── SymMatrixTreeFunctions.h │ ├── SymTensorTree.h │ ├── TensorTree.h │ ├── TensorTreeFunctions.h │ ├── TensorTreeFunctions_Implementation.h │ ├── TensorTree_Implementation.h │ ├── TreeIO.h │ ├── TreeTransformation.h │ ├── TreeTransformation_Implementation.h │ └── WorkMemory.h ├── TreeOperators │ ├── ActiveCounter.h │ ├── CoordinateTransformation.h │ ├── DeltaOperator.h │ ├── FortranOperator.h │ ├── FortranSOP.h │ ├── Hamiltonian.h │ ├── LeafFunction.h │ ├── LeafMatrix.h │ ├── LeafOperator.h │ ├── MultiLeafOperator.h │ ├── Potential.h │ ├── PotentialOperator.h │ ├── SOPVector.h │ ├── SumOfProductsOperator.h │ ├── SumOfProductsOperator_Implementation.h │ ├── TensorOperators │ │ ├── TTOHoleTree.h │ │ ├── TTOMatrixTree.h │ │ ├── TTOcontraction.h │ │ ├── TTOcontraction_Implementation.h │ │ ├── TTOrepresentation.h │ │ ├── TensorOperatorRepresentation.h │ │ ├── TensorTreeOperator.h │ │ ├── contractCircuit.h │ │ └── contractSOP.h │ └── TreeStructured │ │ └── TreeSOP.h ├── TreeShape │ ├── AbstractNode.h │ ├── Edge.h │ ├── Leaf.h │ ├── LeafTypes │ │ ├── DVRBasis.h │ │ ├── FFTGrid.h │ │ ├── HO_Basis.h │ │ ├── LeafInterface.h │ │ ├── LegendrePolynomials.h │ │ └── SpinGroup.h │ ├── LinearizedLeaves.h │ ├── Node.h │ ├── NodePosition.h │ ├── Tree.h │ └── TreeFactory.h └── Util │ ├── BS_integrator.h │ ├── FFT.h │ ├── FFTCooleyTukey.h │ ├── GateOperators.h │ ├── GradientDescent.h │ ├── GradientDescent_Implementation.h │ ├── JacobiRotationFramework.h │ ├── Lanzcos.h │ ├── MultiIndex.h │ ├── Overlaps.h │ ├── QMConstants.h │ ├── RandomMatrices.h │ ├── RandomProjector.h │ ├── RandomProjector_Implementation.h │ ├── RungeKutta4.h │ ├── SimultaneousDiagonalization.h │ ├── Tree.h │ ├── TreeNode.h │ ├── WeightedSimultaneousDiagonalization.h │ ├── normal_modes.h │ ├── qutree_rng.h │ └── string_ext.h ├── src ├── Applications │ ├── ApplyFirstOrder.cpp │ ├── CMFIntegrator.cpp │ ├── Eigenstates.cpp │ ├── SCF.cpp │ ├── TreeApplyOperator.cpp │ └── TreeApplyOperatorDynamic.cpp ├── CMakeLists.txt ├── Core │ ├── JacobiRotationFramework.cpp │ ├── LA_lib.f │ ├── MatrixBLAS.cpp │ ├── Matrix_Instantiations.cpp │ ├── TensorBLAS.cpp │ ├── TensorShape.cpp │ ├── Tensor_Extension_Instantiations.cpp │ ├── Tensor_Instantiations.cpp │ ├── Vector_Instantiations.cpp │ └── stdafx.cpp ├── DVR │ ├── CDVR.cpp │ ├── DeltaVTree.cpp │ ├── GridRepresentation.cpp │ ├── MatrixTensorTree.cpp │ ├── MatrixTensorTreeFunctions.cpp │ ├── SymXMatrixTrees.cpp │ ├── TDDVR.cpp │ ├── XMatrixTrees.cpp │ └── cdvr_functions.cpp ├── TreeClasses │ ├── Discrete │ │ ├── BlockTree.cpp │ │ ├── SymmetricSCF.cpp │ │ └── U1Symmetry.cpp │ ├── EntropyTree.cpp │ ├── HamiltonianRepresentation.cpp │ ├── LayerInterface.cpp │ ├── MatrixTensorTree.cpp │ ├── MatrixTensorTreeFunctions.cpp │ ├── MatrixTree.cpp │ ├── MatrixTreeFunctions.cpp │ ├── SparseMatrixTree.cpp │ ├── SparseMatrixTreeFunctions.cpp │ ├── SparseTensorTree.cpp │ ├── SparseTree.cpp │ ├── SpectralDecompositionTree.cpp │ ├── SymTensorTree.cpp │ ├── TensorTree_Instantiation.cpp │ ├── TreeIO.cpp │ └── TreeTransformations.cpp ├── TreeOperators │ ├── CWrapper.f │ ├── FortranOperator.cpp │ ├── FortranSOP.cpp │ ├── LeafFunction.cpp │ ├── LeafMatrix.cpp │ ├── MultiLeafOperator.cpp │ ├── SumOfProductsOperator.cpp │ ├── TensorOperators │ │ ├── TTNO_instantiations.cpp │ │ ├── TTOMatrixTree.cpp │ │ ├── TTOrepresentation.cpp │ │ ├── TensorTreeOperator.cpp │ │ ├── contractCircuit.cpp │ │ └── contractSOP.cpp │ └── TreeStructured │ │ ├── MatrixListTree.cpp │ │ └── TreeSOP.cpp ├── TreeShape │ ├── Leaf.cpp │ ├── LeafTypes │ │ ├── DVRBasis.cpp │ │ ├── FFTGrid.cpp │ │ ├── HO_Basis.cpp │ │ ├── LegendrePolynomials.cpp │ │ └── SpinGroup.cpp │ ├── LinearizedLeaves.cpp │ ├── Node.cpp │ ├── NodePosition.cpp │ ├── Tree.cpp │ └── TreeFactory.cpp └── Util │ ├── FFT.cpp │ ├── GateOperators.cpp │ ├── Overlaps.cpp │ ├── RandomMatrices.cpp │ ├── SimultaneousDiagonalization.cpp │ ├── WeightedSimultaneousDiagonalization.cpp │ ├── normal_modes.cpp │ └── string_ext.cpp ├── tests ├── CMakeLists.txt ├── benchmarks │ ├── benchmark_helper.cpp │ ├── benchmark_helper.h │ ├── benchmark_tensor.cpp │ ├── benchmark_tensor.h │ ├── benchmark_tree.cpp │ ├── benchmark_tree.h │ ├── main_benchmarks.cpp │ ├── optimize_matrixtensor.cpp │ └── optimize_matrixtensor.h ├── test_GradientDescent.cpp ├── test_Integrator.cpp ├── test_Matrix.cpp ├── test_MatrixBLAS.cpp ├── test_MatrixTensorTree.cpp ├── test_MatrixTree.cpp ├── test_Node.cpp ├── test_Operators.cpp ├── test_RandomMatrices.cpp ├── test_SparseMatrixTree.cpp ├── test_SparseTree.cpp ├── test_SymTensorTree.cpp ├── test_SymmetricSCF.cpp ├── test_Tensor.cpp ├── test_TensorBLAS.cpp ├── test_TensorTree.cpp ├── test_TensorTreeBasis.cpp ├── test_TensorTreeOperator.cpp ├── test_U1Symmetry.cpp └── tests.cpp └── vectorization.cmake 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