├── .gcc-flags.json ├── .gcc-flags.json~ ├── .ipynb_checkpoints └── Sherman-Morrison-Formula-checkpoint.ipynb ├── .vscode ├── settings.json └── tasks.json ├── DQMC ├── CCSD.cpp ├── CCSD.h ├── DQMCMatrixElements.cpp ├── DQMCMatrixElements.h ├── DQMCMetropolis.cpp ├── DQMCMetropolis.h ├── DQMCSampling.cpp ├── DQMCSampling.h ├── DQMCStatistics.cpp ├── DQMCStatistics.h ├── DQMCUtils.cpp ├── DQMCUtils.h ├── DQMCWalker.cpp ├── DQMCWalker.h ├── GHF.cpp ├── GHF.h ├── GHFMultislater.cpp ├── GHFMultislater.h ├── Hamiltonian.cpp ├── Hamiltonian.h ├── KSGHF.cpp ├── KSGHF.h ├── MixedEstimator.cpp ├── MixedEstimator.h ├── Multislater.cpp ├── Multislater.h ├── ProjectedMF.cpp ├── ProjectedMF.h ├── RHF.cpp ├── RHF.h ├── UCCSD.cpp ├── UCCSD.h ├── UHF.cpp ├── UHF.h ├── Wavefunction.h ├── sJastrow.cpp └── sJastrow.h ├── FCIQMC ├── dataFCIQMC.h ├── excitGen.cpp ├── excitGen.h ├── runFCIQMC.cpp ├── runFCIQMC.h ├── semiStoch.h ├── spawnFCIQMC.cpp ├── spawnFCIQMC.h ├── trivialWF.h ├── trivialWalk.h ├── utilsFCIQMC.cpp ├── utilsFCIQMC.h ├── walkersFCIQMC.cpp └── walkersFCIQMC.h ├── GFMC └── propagate.h ├── ICPT ├── BlockContract.cpp ├── BlockContract.h ├── PerturberDependentCode.cpp ├── StackArray │ ├── CxAlgebra.cpp │ ├── CxAlgebra.h │ ├── CxDefs.h │ ├── CxDiis.cpp │ ├── CxDiis.h │ ├── CxFixedSizeArray.h │ ├── CxFortranInt.h │ ├── CxIndentStream.cpp │ ├── CxIndentStream.h │ ├── CxMemoryStack.cpp │ ├── CxMemoryStack.h │ ├── CxNumpyArray.cpp │ ├── CxNumpyArray.h │ ├── CxOpenMpProxy.h │ ├── CxPodArray.h │ ├── CxStorageDevice.cpp │ ├── CxStorageDevice.h │ ├── CxTypes.h │ ├── TensorTranspose.cpp │ └── TensorTranspose.h ├── TensorExpressions │ ├── E_LCC_aavv.inl │ ├── E_LCC_acvv.inl │ ├── E_LCC_caav.inl │ ├── E_LCC_ccaa.inl │ ├── E_LCC_ccav.inl │ ├── E_LCC_ccvv.inl │ ├── E_NEV_aavv.inl │ ├── E_NEV_acvv.inl │ ├── E_NEV_caav.inl │ ├── E_NEV_ccaa.inl │ ├── E_NEV_ccav.inl │ ├── E_NEV_ccav.inl~ │ ├── E_NEV_ccvv.inl │ └── E_NEV_ccvv.inl~ ├── icpt.cpp └── icpt.h ├── Makefile ├── Makefile~ ├── NumericPotential ├── BeckeGrid │ ├── CalculateSphHarmonics.cpp │ ├── CalculateSphHarmonics.h │ ├── CxLebedevGrid.cpp │ ├── beckeInterface.cpp │ ├── fittedFunctions.cpp │ └── fittedFunctions.h ├── FMM │ └── fmmInterface.cpp ├── Makefile ├── PeriodicIntegrals │ ├── BasisShell.cpp │ ├── BasisShell.h │ ├── CxAlgebra.cpp │ ├── CxAlgebra.h │ ├── CxDefs.h │ ├── CxMemoryStack.cpp │ ├── CxMemoryStack.h │ ├── GeneratePolynomials.cpp │ ├── GeneratePolynomials.h │ ├── Integral2c_Boys.cpp │ ├── Integral2c_Boys.h │ ├── Integral3c_Boys.cpp │ ├── Integral3c_Boys.h │ ├── IrAmrr.cpp │ ├── IrAmrr.h │ ├── IrBoysFn.cpp │ ├── IrBoysFn.h │ ├── IrBoysFn.inl │ ├── IrSlmX.cpp │ ├── Kernel.cpp │ ├── Kernel.h │ ├── LatticeSum.cpp │ ├── LatticeSum.h │ ├── Makefile │ ├── interface.cpp │ ├── interface.h │ ├── main.cpp │ └── timer.h ├── SeparatedRep │ └── integrals │ │ ├── Integral2c.cpp │ │ ├── Integral2c.h │ │ ├── Integral3c.cpp │ │ ├── Integral3c.h │ │ ├── Makefile │ │ ├── coulomb.h │ │ ├── coulomb_14_14_8.cpp │ │ ├── coulomb_14_8_8.cpp │ │ ├── interface.cpp │ │ ├── interface.h │ │ ├── primitives.cpp │ │ ├── primitives.h │ │ ├── tensor.cpp │ │ ├── tensor.h │ │ ├── test.cpp │ │ ├── workArray.cpp │ │ └── workArray.h ├── basis.cpp ├── pythonInterface.cpp └── pythonInterface.h ├── README.md ├── VMC ├── ContinuousTime.h ├── Davidson.cpp ├── Davidson.h ├── Deprecated.cpp ├── Deterministic.h ├── Metropolis.h ├── amsgrad.h ├── diis.cpp ├── diis.h ├── evaluatePT.cpp ├── evaluatePT.h ├── ftrl.h ├── runVMC.h ├── sgd.h ├── sr.cpp └── sr.h ├── Wavefunctions ├── AGP.cpp ├── AGP.h ├── BFSlater.cpp ├── BFSlater.h ├── CIWavefunction.h ├── CPS.cpp ├── CPS.h ├── CorrelatedWavefunction.h ├── Correlator.cpp ├── Correlator.h ├── EOM.h ├── Gutzwiller.cpp ├── Gutzwiller.h ├── JRBM.cpp ├── JRBM.h ├── Jastrow.cpp ├── Jastrow.h ├── JastrowMultiSlater.h ├── JastrowMultiSlaterWalker.h ├── Lanczos.h ├── MRCI.h ├── MRCIWalker.h ├── MultiSlater.cpp ├── MultiSlater.h ├── NNBS.h ├── NNBSWalker.h ├── PermutedTRWalker.h ├── PermutedTRWavefunction.h ├── PermutedWalker.h ├── PermutedWavefunction.h ├── Pfaffian.cpp ├── Pfaffian.h ├── RBM.cpp ├── RBM.h ├── ResonatingTRWalker.h ├── ResonatingTRWavefunction.h ├── ResonatingWalker.h ├── ResonatingWavefunction.h ├── SCCI.h ├── SCPT.cpp ├── SCPT.h ├── SJastrow.cpp ├── SJastrow.h ├── SelectedCI.cpp ├── SelectedCI.h ├── SimpleWalker.cpp ├── SimpleWalker.h ├── Slater.cpp ├── Slater.h ├── TRWalker.h ├── TRWavefunction.h ├── Walker.h ├── WalkerHelper.h ├── evaluateE.cpp ├── evaluateE.h ├── excitationOperators.cpp ├── excitationOperators.h ├── fnn.h └── workingArray.h ├── bin └── .gitignore ├── eigen ├── Eigen │ ├── Cholesky │ ├── CholmodSupport │ ├── Core │ ├── Dense │ ├── Eigen │ ├── Eigenvalues │ ├── Geometry │ ├── Householder │ ├── IterativeLinearSolvers │ ├── Jacobi │ ├── KLUSupport │ ├── LU │ ├── MetisSupport │ ├── OrderingMethods │ ├── PaStiXSupport │ ├── PardisoSupport │ ├── QR │ ├── QtAlignedMalloc │ ├── SPQRSupport │ ├── SVD │ ├── Sparse │ ├── SparseCholesky │ ├── SparseCore │ ├── SparseLU │ ├── SparseQR │ ├── StdDeque │ ├── StdList │ ├── StdVector │ ├── SuperLUSupport │ ├── UmfPackSupport │ └── src │ │ ├── Cholesky │ │ ├── LDLT.h │ │ ├── LLT.h │ │ └── LLT_LAPACKE.h │ │ ├── CholmodSupport │ │ └── CholmodSupport.h │ │ ├── Core │ │ ├── ArithmeticSequence.h │ │ ├── Array.h │ │ ├── ArrayBase.h │ │ ├── ArrayWrapper.h │ │ ├── Assign.h │ │ ├── AssignEvaluator.h │ │ ├── Assign_MKL.h │ │ ├── BandMatrix.h │ │ ├── Block.h │ │ ├── BooleanRedux.h │ │ ├── CommaInitializer.h │ │ ├── ConditionEstimator.h │ │ ├── CoreEvaluators.h │ │ ├── CoreIterators.h │ │ ├── CwiseBinaryOp.h │ │ ├── CwiseNullaryOp.h │ │ ├── CwiseTernaryOp.h │ │ ├── CwiseUnaryOp.h │ │ ├── CwiseUnaryView.h │ │ ├── DenseBase.h │ │ ├── DenseCoeffsBase.h │ │ ├── DenseStorage.h │ │ ├── Diagonal.h │ │ ├── DiagonalMatrix.h │ │ ├── DiagonalProduct.h │ │ ├── Dot.h │ │ ├── EigenBase.h │ │ ├── ForceAlignedAccess.h │ │ ├── Fuzzy.h │ │ ├── GeneralProduct.h │ │ ├── GenericPacketMath.h │ │ ├── GlobalFunctions.h │ │ ├── IO.h │ │ ├── IndexedView.h │ │ ├── Inverse.h │ │ ├── Map.h │ │ ├── MapBase.h │ │ ├── MathFunctions.h │ │ ├── MathFunctionsImpl.h │ │ ├── Matrix.h │ │ ├── MatrixBase.h │ │ ├── NestByValue.h │ │ ├── NoAlias.h │ │ ├── NumTraits.h │ │ ├── PartialReduxEvaluator.h │ │ ├── PermutationMatrix.h │ │ ├── PlainObjectBase.h │ │ ├── Product.h │ │ ├── ProductEvaluators.h │ │ ├── Random.h │ │ ├── Redux.h │ │ ├── Ref.h │ │ ├── Replicate.h │ │ ├── Reshaped.h │ │ ├── ReturnByValue.h │ │ ├── Reverse.h │ │ ├── Select.h │ │ ├── SelfAdjointView.h │ │ ├── SelfCwiseBinaryOp.h │ │ ├── Solve.h │ │ ├── SolveTriangular.h │ │ ├── SolverBase.h │ │ ├── StableNorm.h │ │ ├── StlIterators.h │ │ ├── Stride.h │ │ ├── Swap.h │ │ ├── Transpose.h │ │ ├── Transpositions.h │ │ ├── TriangularMatrix.h │ │ ├── VectorBlock.h │ │ ├── VectorwiseOp.h │ │ ├── Visitor.h │ │ ├── arch │ │ │ ├── AVX │ │ │ │ ├── Complex.h │ │ │ │ ├── MathFunctions.h │ │ │ │ ├── PacketMath.h │ │ │ │ └── TypeCasting.h │ │ │ ├── AVX512 │ │ │ │ ├── Complex.h │ │ │ │ ├── MathFunctions.h │ │ │ │ ├── PacketMath.h │ │ │ │ └── TypeCasting.h │ │ │ ├── AltiVec │ │ │ │ ├── Complex.h │ │ │ │ ├── MathFunctions.h │ │ │ │ ├── MatrixProduct.h │ │ │ │ ├── MatrixProductCommon.h │ │ │ │ ├── MatrixProductMMA.h │ │ │ │ └── PacketMath.h │ │ │ ├── CUDA │ │ │ │ └── Complex.h │ │ │ ├── Default │ │ │ │ ├── BFloat16.h │ │ │ │ ├── ConjHelper.h │ │ │ │ ├── GenericPacketMathFunctions.h │ │ │ │ ├── GenericPacketMathFunctionsFwd.h │ │ │ │ ├── Half.h │ │ │ │ ├── Settings.h │ │ │ │ └── TypeCasting.h │ │ │ ├── GPU │ │ │ │ ├── MathFunctions.h │ │ │ │ ├── PacketMath.h │ │ │ │ └── TypeCasting.h │ │ │ ├── HIP │ │ │ │ └── hcc │ │ │ │ │ └── math_constants.h │ │ │ ├── MSA │ │ │ │ ├── Complex.h │ │ │ │ ├── MathFunctions.h │ │ │ │ └── PacketMath.h │ │ │ ├── NEON │ │ │ │ ├── Complex.h │ │ │ │ ├── GeneralBlockPanelKernel.h │ │ │ │ ├── MathFunctions.h │ │ │ │ ├── PacketMath.h │ │ │ │ └── TypeCasting.h │ │ │ ├── SSE │ │ │ │ ├── Complex.h │ │ │ │ ├── MathFunctions.h │ │ │ │ ├── PacketMath.h │ │ │ │ └── TypeCasting.h │ │ │ ├── SVE │ │ │ │ ├── MathFunctions.h │ │ │ │ ├── PacketMath.h │ │ │ │ └── TypeCasting.h │ │ │ ├── SYCL │ │ │ │ ├── InteropHeaders.h │ │ │ │ ├── MathFunctions.h │ │ │ │ ├── PacketMath.h │ │ │ │ ├── SyclMemoryModel.h │ │ │ │ └── TypeCasting.h │ │ │ └── ZVector │ │ │ │ ├── Complex.h │ │ │ │ ├── MathFunctions.h │ │ │ │ └── PacketMath.h │ │ ├── functors │ │ │ ├── AssignmentFunctors.h │ │ │ ├── BinaryFunctors.h │ │ │ ├── NullaryFunctors.h │ │ │ ├── StlFunctors.h │ │ │ ├── TernaryFunctors.h │ │ │ └── UnaryFunctors.h │ │ ├── products │ │ │ ├── GeneralBlockPanelKernel.h │ │ │ ├── GeneralMatrixMatrix.h │ │ │ ├── GeneralMatrixMatrixTriangular.h │ │ │ ├── GeneralMatrixMatrixTriangular_BLAS.h │ │ │ ├── GeneralMatrixMatrix_BLAS.h │ │ │ ├── GeneralMatrixVector.h │ │ │ ├── GeneralMatrixVector_BLAS.h │ │ │ ├── Parallelizer.h │ │ │ ├── SelfadjointMatrixMatrix.h │ │ │ ├── SelfadjointMatrixMatrix_BLAS.h │ │ │ ├── SelfadjointMatrixVector.h │ │ │ ├── SelfadjointMatrixVector_BLAS.h │ │ │ ├── SelfadjointProduct.h │ │ │ ├── SelfadjointRank2Update.h │ │ │ ├── TriangularMatrixMatrix.h │ │ │ ├── TriangularMatrixMatrix_BLAS.h │ │ │ ├── TriangularMatrixVector.h │ │ │ ├── TriangularMatrixVector_BLAS.h │ │ │ ├── TriangularSolverMatrix.h │ │ │ ├── TriangularSolverMatrix_BLAS.h │ │ │ └── TriangularSolverVector.h │ │ └── util │ │ │ ├── BlasUtil.h │ │ │ ├── ConfigureVectorization.h │ │ │ ├── Constants.h │ │ │ ├── DisableStupidWarnings.h │ │ │ ├── ForwardDeclarations.h │ │ │ ├── IndexedViewHelper.h │ │ │ ├── IntegralConstant.h │ │ │ ├── MKL_support.h │ │ │ ├── Macros.h │ │ │ ├── Memory.h │ │ │ ├── Meta.h │ │ │ ├── NonMPL2.h │ │ │ ├── ReenableStupidWarnings.h │ │ │ ├── ReshapedHelper.h │ │ │ ├── StaticAssert.h │ │ │ ├── SymbolicIndex.h │ │ │ └── XprHelper.h │ │ ├── Eigenvalues │ │ ├── ComplexEigenSolver.h │ │ ├── ComplexSchur.h │ │ ├── ComplexSchur_LAPACKE.h │ │ ├── EigenSolver.h │ │ ├── GeneralizedEigenSolver.h │ │ ├── GeneralizedSelfAdjointEigenSolver.h │ │ ├── HessenbergDecomposition.h │ │ ├── MatrixBaseEigenvalues.h │ │ ├── RealQZ.h │ │ ├── RealSchur.h │ │ ├── RealSchur_LAPACKE.h │ │ ├── SelfAdjointEigenSolver.h │ │ ├── SelfAdjointEigenSolver_LAPACKE.h │ │ └── Tridiagonalization.h │ │ ├── Geometry │ │ ├── AlignedBox.h │ │ ├── AngleAxis.h │ │ ├── EulerAngles.h │ │ ├── Homogeneous.h │ │ ├── Hyperplane.h │ │ ├── OrthoMethods.h │ │ ├── ParametrizedLine.h │ │ ├── Quaternion.h │ │ ├── Rotation2D.h │ │ ├── RotationBase.h │ │ ├── Scaling.h │ │ ├── Transform.h │ │ ├── Translation.h │ │ ├── Umeyama.h │ │ └── arch │ │ │ └── Geometry_SIMD.h │ │ ├── Householder │ │ ├── BlockHouseholder.h │ │ ├── Householder.h │ │ └── HouseholderSequence.h │ │ ├── IterativeLinearSolvers │ │ ├── BasicPreconditioners.h │ │ ├── BiCGSTAB.h │ │ ├── ConjugateGradient.h │ │ ├── IncompleteCholesky.h │ │ ├── IncompleteLUT.h │ │ ├── IterativeSolverBase.h │ │ ├── LeastSquareConjugateGradient.h │ │ └── SolveWithGuess.h │ │ ├── Jacobi │ │ └── Jacobi.h │ │ ├── KLUSupport │ │ └── KLUSupport.h │ │ ├── LU │ │ ├── Determinant.h │ │ ├── FullPivLU.h │ │ ├── InverseImpl.h │ │ ├── PartialPivLU.h │ │ ├── PartialPivLU_LAPACKE.h │ │ └── arch │ │ │ └── InverseSize4.h │ │ ├── MetisSupport │ │ └── MetisSupport.h │ │ ├── OrderingMethods │ │ ├── Amd.h │ │ ├── Eigen_Colamd.h │ │ └── Ordering.h │ │ ├── PaStiXSupport │ │ └── PaStiXSupport.h │ │ ├── PardisoSupport │ │ └── PardisoSupport.h │ │ ├── QR │ │ ├── ColPivHouseholderQR.h │ │ ├── ColPivHouseholderQR_LAPACKE.h │ │ ├── CompleteOrthogonalDecomposition.h │ │ ├── FullPivHouseholderQR.h │ │ ├── HouseholderQR.h │ │ └── HouseholderQR_LAPACKE.h │ │ ├── SPQRSupport │ │ └── SuiteSparseQRSupport.h │ │ ├── SVD │ │ ├── BDCSVD.h │ │ ├── JacobiSVD.h │ │ ├── JacobiSVD_LAPACKE.h │ │ ├── SVDBase.h │ │ └── UpperBidiagonalization.h │ │ ├── SparseCholesky │ │ ├── SimplicialCholesky.h │ │ └── SimplicialCholesky_impl.h │ │ ├── SparseCore │ │ ├── AmbiVector.h │ │ ├── CompressedStorage.h │ │ ├── ConservativeSparseSparseProduct.h │ │ ├── MappedSparseMatrix.h │ │ ├── SparseAssign.h │ │ ├── SparseBlock.h │ │ ├── SparseColEtree.h │ │ ├── SparseCompressedBase.h │ │ ├── SparseCwiseBinaryOp.h │ │ ├── SparseCwiseUnaryOp.h │ │ ├── SparseDenseProduct.h │ │ ├── SparseDiagonalProduct.h │ │ ├── SparseDot.h │ │ ├── SparseFuzzy.h │ │ ├── SparseMap.h │ │ ├── SparseMatrix.h │ │ ├── SparseMatrixBase.h │ │ ├── SparsePermutation.h │ │ ├── SparseProduct.h │ │ ├── SparseRedux.h │ │ ├── SparseRef.h │ │ ├── SparseSelfAdjointView.h │ │ ├── SparseSolverBase.h │ │ ├── SparseSparseProductWithPruning.h │ │ ├── SparseTranspose.h │ │ ├── SparseTriangularView.h │ │ ├── SparseUtil.h │ │ ├── SparseVector.h │ │ ├── SparseView.h │ │ └── TriangularSolver.h │ │ ├── SparseLU │ │ ├── SparseLU.h │ │ ├── SparseLUImpl.h │ │ ├── SparseLU_Memory.h │ │ ├── SparseLU_Structs.h │ │ ├── SparseLU_SupernodalMatrix.h │ │ ├── SparseLU_Utils.h │ │ ├── SparseLU_column_bmod.h │ │ ├── SparseLU_column_dfs.h │ │ ├── SparseLU_copy_to_ucol.h │ │ ├── SparseLU_gemm_kernel.h │ │ ├── SparseLU_heap_relax_snode.h │ │ ├── SparseLU_kernel_bmod.h │ │ ├── SparseLU_panel_bmod.h │ │ ├── SparseLU_panel_dfs.h │ │ ├── SparseLU_pivotL.h │ │ ├── SparseLU_pruneL.h │ │ └── SparseLU_relax_snode.h │ │ ├── SparseQR │ │ └── SparseQR.h │ │ ├── StlSupport │ │ ├── StdDeque.h │ │ ├── StdList.h │ │ ├── StdVector.h │ │ └── details.h │ │ ├── SuperLUSupport │ │ └── SuperLUSupport.h │ │ ├── UmfPackSupport │ │ └── UmfPackSupport.h │ │ ├── misc │ │ ├── Image.h │ │ ├── Kernel.h │ │ ├── RealSvd2x2.h │ │ ├── blas.h │ │ ├── lapack.h │ │ ├── lapacke.h │ │ └── lapacke_mangling.h │ │ └── plugins │ │ ├── ArrayCwiseBinaryOps.h │ │ ├── ArrayCwiseUnaryOps.h │ │ ├── BlockMethods.h │ │ ├── CommonCwiseBinaryOps.h │ │ ├── CommonCwiseUnaryOps.h │ │ ├── IndexedViewMethods.h │ │ ├── MatrixCwiseBinaryOps.h │ │ ├── MatrixCwiseUnaryOps.h │ │ └── ReshapedMethods.h └── unsupported │ ├── CMakeLists.txt │ └── Eigen │ ├── AdolcForward │ ├── AlignedVector3 │ ├── ArpackSupport │ ├── AutoDiff │ ├── BVH │ ├── CMakeLists.txt │ ├── CXX11 │ ├── CMakeLists.txt │ ├── Tensor │ ├── TensorSymmetry │ ├── ThreadPool │ └── src │ │ ├── Tensor │ │ ├── README.md │ │ ├── Tensor.h │ │ ├── TensorArgMax.h │ │ ├── TensorAssign.h │ │ ├── TensorBase.h │ │ ├── TensorBlock.h │ │ ├── TensorBroadcasting.h │ │ ├── TensorChipping.h │ │ ├── TensorConcatenation.h │ │ ├── TensorContraction.h │ │ ├── TensorContractionBlocking.h │ │ ├── TensorContractionCuda.h │ │ ├── TensorContractionGpu.h │ │ ├── TensorContractionMapper.h │ │ ├── TensorContractionSycl.h │ │ ├── TensorContractionThreadPool.h │ │ ├── TensorConversion.h │ │ ├── TensorConvolution.h │ │ ├── TensorConvolutionSycl.h │ │ ├── TensorCostModel.h │ │ ├── TensorCustomOp.h │ │ ├── TensorDevice.h │ │ ├── TensorDeviceCuda.h │ │ ├── TensorDeviceDefault.h │ │ ├── TensorDeviceGpu.h │ │ ├── TensorDeviceSycl.h │ │ ├── TensorDeviceThreadPool.h │ │ ├── TensorDimensionList.h │ │ ├── TensorDimensions.h │ │ ├── TensorEvalTo.h │ │ ├── TensorEvaluator.h │ │ ├── TensorExecutor.h │ │ ├── TensorExpr.h │ │ ├── TensorFFT.h │ │ ├── TensorFixedSize.h │ │ ├── TensorForcedEval.h │ │ ├── TensorForwardDeclarations.h │ │ ├── TensorFunctors.h │ │ ├── TensorGenerator.h │ │ ├── TensorGlobalFunctions.h │ │ ├── TensorGpuHipCudaDefines.h │ │ ├── TensorGpuHipCudaUndefines.h │ │ ├── TensorIO.h │ │ ├── TensorImagePatch.h │ │ ├── TensorIndexList.h │ │ ├── TensorInflation.h │ │ ├── TensorInitializer.h │ │ ├── TensorIntDiv.h │ │ ├── TensorLayoutSwap.h │ │ ├── TensorMacros.h │ │ ├── TensorMap.h │ │ ├── TensorMeta.h │ │ ├── TensorMorphing.h │ │ ├── TensorPadding.h │ │ ├── TensorPatch.h │ │ ├── TensorRandom.h │ │ ├── TensorReduction.h │ │ ├── TensorReductionCuda.h │ │ ├── TensorReductionGpu.h │ │ ├── TensorReductionSycl.h │ │ ├── TensorRef.h │ │ ├── TensorReverse.h │ │ ├── TensorScan.h │ │ ├── TensorScanSycl.h │ │ ├── TensorShuffling.h │ │ ├── TensorStorage.h │ │ ├── TensorStriding.h │ │ ├── TensorTrace.h │ │ ├── TensorTraits.h │ │ ├── TensorUInt128.h │ │ └── TensorVolumePatch.h │ │ ├── TensorSymmetry │ │ ├── DynamicSymmetry.h │ │ ├── StaticSymmetry.h │ │ ├── Symmetry.h │ │ └── util │ │ │ └── TemplateGroupTheory.h │ │ ├── ThreadPool │ │ ├── Barrier.h │ │ ├── EventCount.h │ │ ├── NonBlockingThreadPool.h │ │ ├── RunQueue.h │ │ ├── ThreadCancel.h │ │ ├── ThreadEnvironment.h │ │ ├── ThreadLocal.h │ │ ├── ThreadPoolInterface.h │ │ └── ThreadYield.h │ │ └── util │ │ ├── CXX11Meta.h │ │ ├── CXX11Workarounds.h │ │ ├── EmulateArray.h │ │ └── MaxSizeVector.h │ ├── EulerAngles │ ├── FFT │ ├── IterativeSolvers │ ├── KroneckerProduct │ ├── LevenbergMarquardt │ ├── MPRealSupport │ ├── MatrixFunctions │ ├── MoreVectorization │ ├── NonLinearOptimization │ ├── NumericalDiff │ ├── OpenGLSupport │ ├── Polynomials │ ├── Skyline │ ├── SparseExtra │ ├── SpecialFunctions │ ├── Splines │ └── src │ ├── AutoDiff │ ├── AutoDiffJacobian.h │ ├── AutoDiffScalar.h │ └── AutoDiffVector.h │ ├── BVH │ ├── BVAlgorithms.h │ └── KdBVH.h │ ├── Eigenvalues │ └── ArpackSelfAdjointEigenSolver.h │ ├── EulerAngles │ ├── CMakeLists.txt │ ├── EulerAngles.h │ └── EulerSystem.h │ ├── FFT │ ├── ei_fftw_impl.h │ └── ei_kissfft_impl.h │ ├── IterativeSolvers │ ├── ConstrainedConjGrad.h │ ├── DGMRES.h │ ├── GMRES.h │ ├── IDRS.h │ ├── IncompleteLU.h │ ├── IterationController.h │ ├── MINRES.h │ └── Scaling.h │ ├── KroneckerProduct │ └── KroneckerTensorProduct.h │ ├── LevenbergMarquardt │ ├── CopyrightMINPACK.txt │ ├── LMcovar.h │ ├── LMonestep.h │ ├── LMpar.h │ ├── LMqrsolv.h │ └── LevenbergMarquardt.h │ ├── MatrixFunctions │ ├── MatrixExponential.h │ ├── MatrixFunction.h │ ├── MatrixLogarithm.h │ ├── MatrixPower.h │ ├── MatrixSquareRoot.h │ └── StemFunction.h │ ├── MoreVectorization │ └── MathFunctions.h │ ├── NonLinearOptimization │ ├── HybridNonLinearSolver.h │ ├── LevenbergMarquardt.h │ ├── chkder.h │ ├── covar.h │ ├── dogleg.h │ ├── fdjac1.h │ ├── lmpar.h │ ├── qrsolv.h │ ├── r1mpyq.h │ ├── r1updt.h │ └── rwupdt.h │ ├── NumericalDiff │ └── NumericalDiff.h │ ├── Polynomials │ ├── Companion.h │ ├── PolynomialSolver.h │ └── PolynomialUtils.h │ ├── Skyline │ ├── SkylineInplaceLU.h │ ├── SkylineMatrix.h │ ├── SkylineMatrixBase.h │ ├── SkylineProduct.h │ ├── SkylineStorage.h │ └── SkylineUtil.h │ ├── SparseExtra │ ├── BlockOfDynamicSparseMatrix.h │ ├── BlockSparseMatrix.h │ ├── DynamicSparseMatrix.h │ ├── MarketIO.h │ ├── MatrixMarketIterator.h │ └── RandomSetter.h │ ├── SpecialFunctions │ ├── BesselFunctionsArrayAPI.h │ ├── BesselFunctionsBFloat16.h │ ├── BesselFunctionsFunctors.h │ ├── BesselFunctionsHalf.h │ ├── BesselFunctionsImpl.h │ ├── BesselFunctionsPacketMath.h │ ├── HipVectorCompatibility.h │ ├── SpecialFunctionsArrayAPI.h │ ├── SpecialFunctionsBFloat16.h │ ├── SpecialFunctionsFunctors.h │ ├── SpecialFunctionsHalf.h │ ├── SpecialFunctionsImpl.h │ ├── SpecialFunctionsPacketMath.h │ └── arch │ │ ├── AVX │ │ ├── BesselFunctions.h │ │ └── SpecialFunctions.h │ │ ├── AVX512 │ │ ├── BesselFunctions.h │ │ └── SpecialFunctions.h │ │ ├── GPU │ │ └── SpecialFunctions.h │ │ └── NEON │ │ ├── BesselFunctions.h │ │ └── SpecialFunctions.h │ └── Splines │ ├── Spline.h │ ├── SplineFitting.h │ └── SplineFwd.h ├── examples ├── DQMC │ ├── README.md │ ├── free_projection │ │ ├── README.md │ │ ├── h2o_dqmc │ │ │ ├── dqmc.json │ │ │ ├── exact.ene │ │ │ └── h2o.py │ │ └── n2_dqmc │ │ │ ├── dice.dat │ │ │ ├── dqmc.json │ │ │ ├── exact.ene │ │ │ └── n2.py │ ├── from_fcidump │ │ └── h2o │ │ │ ├── FCIDUMP │ │ │ ├── from_fcidump.py │ │ │ ├── h2o.out │ │ │ └── h2o.py │ ├── general_integrals │ │ ├── README.md │ │ ├── br_soc_afqmc │ │ │ ├── README │ │ │ ├── afqmc.json │ │ │ ├── afqmc.out │ │ │ ├── afqmc_1.out │ │ │ ├── blocking.out │ │ │ ├── br.py │ │ │ ├── dice_soc.dat │ │ │ ├── dice_soc.out │ │ │ └── pyscf.out │ │ ├── h2o_afqmc_gihf │ │ │ ├── README.md │ │ │ ├── h2o.out │ │ │ └── h2o.py │ │ ├── h2o_afqmc_uihf │ │ │ ├── h2o.out │ │ │ └── h2o.py │ │ └── h3_afqmc_gihf │ │ │ ├── h3.out │ │ │ └── h3.py │ ├── hci_trials │ │ ├── ethylene.out │ │ ├── ethylene.py │ │ ├── n2.out │ │ └── n2.py │ ├── mean_field_trials │ │ ├── c_rohf.out │ │ ├── c_rohf.py │ │ ├── h10_uhf.out │ │ ├── h10_uhf.py │ │ ├── h2o_rhf.out │ │ └── h2o_rhf.py │ └── old │ │ ├── c_afqmc │ │ ├── c.out │ │ └── c.py │ │ └── h10_afqmc │ │ ├── hChain.out │ │ └── hChain.py ├── FCIQMC │ ├── Ne_initiator │ │ ├── EXACT_ENERGY │ │ ├── FCIDUMP │ │ ├── fciqmc.json │ │ └── fciqmc.out │ ├── Ne_initiator_en2 │ │ ├── EXACT_ENERGY │ │ ├── FCIDUMP │ │ ├── fciqmc.json │ │ └── fciqmc.out │ └── water_vdz_hb │ │ ├── FCIDUMP │ │ ├── fciqmc.json │ │ └── fciqmc.out ├── NEVPT2 │ ├── N2 │ │ ├── n2.out │ │ └── n2nevpt.py │ └── benzene │ │ ├── benzene.out │ │ └── benzene.py ├── VMC │ ├── FCIDUMP │ ├── FCIDUMP_can │ ├── agp.txt │ ├── agp │ │ ├── FCIDUMP │ │ ├── agp.json │ │ ├── bestDet │ │ └── pairMat.txt │ ├── bestDet │ ├── ghf.txt │ ├── ghf │ │ ├── FCIDUMP │ │ ├── bestDet │ │ ├── ghf.json │ │ └── hf.txt │ ├── multiSlater │ │ ├── FCIDUMP │ │ ├── FCIDUMP_can │ │ ├── bestDet │ │ ├── dets │ │ ├── dice.dat │ │ ├── hf.txt │ │ └── multi.json │ ├── n2.py │ ├── pfaffian.txt │ ├── pfaffian │ │ ├── FCIDUMP │ │ ├── bestDet │ │ ├── pairMat.txt │ │ └── pfaffian.json │ ├── rghf.txt │ ├── rhf.txt │ ├── rhf │ │ ├── FCIDUMP │ │ ├── bestDet │ │ ├── hf.txt │ │ └── rhf.json │ ├── tr │ │ ├── FCIDUMP │ │ ├── bestDet │ │ ├── hf.txt │ │ └── tr.json │ ├── uhf.txt │ └── uhf │ │ ├── FCIDUMP │ │ ├── bestDet │ │ ├── hf.txt │ │ └── uhf.json ├── ferrocene │ ├── singlet │ │ ├── dice.dat │ │ ├── molproci.out │ │ ├── molprocic.out │ │ ├── pyscf.out │ │ └── vmc.json │ └── triplet │ │ ├── dice.dat │ │ ├── molproci.out │ │ ├── molprocic.out │ │ ├── pyscf.out │ │ └── vmc.json ├── h8_631g │ ├── FCIDUMP │ ├── dets │ ├── dice.dat │ ├── dice.out │ ├── gd.out │ ├── molpro.com │ ├── molproci.out │ ├── prepVMC.py │ ├── pyscf.out │ └── vmc.json ├── n2_tz │ ├── dets │ ├── dice.dat │ ├── dice.out │ ├── gd.out │ ├── moEne.txt │ ├── molpro.com │ ├── molproptci.out │ ├── nevpt.out │ ├── prepVMC.py │ ├── pt.json │ ├── pyscf.out │ └── vmc.json └── print_jastrow │ ├── FCIDUMP │ ├── JASTROW │ ├── bestDet │ ├── hf.txt │ ├── prepVMC.py │ ├── pyscf.out │ ├── vmc.json │ └── vmc.out ├── executables ├── ConfigurationInteraction.cpp ├── DQMC.cpp ├── FCIQMC.cpp ├── GFMC.cpp ├── ICPT.cpp ├── StochasticPT.cpp ├── VMC.cpp └── VMCwrapper.py ├── notes └── Sherman-Morrison-Formula.ipynb ├── obj └── .gitignore ├── scripts ├── NEVPT2Helper.py ├── QMCUtils.py ├── average_nevpt.py ├── blocking.py ├── detExpressions.py └── prepVMC.py ├── tests ├── DQMC │ ├── ghf_ghf_gi │ │ ├── FCIDUMP_chol │ │ ├── afqmc.json │ │ ├── afqmc.ref │ │ ├── ghf.txt │ │ ├── h3.py │ │ ├── pyscf.ref │ │ └── samples.ref │ ├── ghf_ghf_soc │ │ ├── FCIDUMP_chol │ │ ├── afqmc.json │ │ ├── afqmc.ref │ │ ├── br.py │ │ ├── ghf.txt │ │ ├── pyscf.ref │ │ └── samples.ref │ ├── multislater_ghf_gi │ │ ├── FCIDUMP_chol │ │ ├── afqmc.json │ │ ├── afqmc.ref │ │ ├── dets.bin │ │ ├── ghf.txt │ │ ├── h3.py │ │ ├── h3.ref │ │ └── samples.ref │ ├── multislater_rhf │ │ ├── FCIDUMP_chol │ │ ├── afqmc.json │ │ ├── afqmc.ref │ │ ├── dets.bin │ │ ├── n2.py │ │ ├── pyscf.ref │ │ ├── rhf.txt │ │ └── samples.ref │ ├── multislater_uhf │ │ ├── FCIDUMP_chol │ │ ├── afqmc.json │ │ ├── afqmc.ref │ │ ├── c.py │ │ ├── dets.bin │ │ ├── pyscf.ref │ │ ├── samples.ref │ │ └── uhf.txt │ ├── multislater_uhf_ui │ │ ├── FCIDUMP_chol │ │ ├── afqmc.json │ │ ├── afqmc.ref │ │ ├── dets.bin │ │ ├── h2o.py │ │ ├── pyscf.ref │ │ ├── samples.ref │ │ └── uhf.txt │ ├── rhf_rhf │ │ ├── FCIDUMP_chol │ │ ├── afqmc.json │ │ ├── afqmc.ref │ │ ├── h2o.py │ │ ├── pyscf.ref │ │ ├── rhf.txt │ │ └── samples.ref │ ├── rhf_uhf │ │ ├── FCIDUMP_chol │ │ ├── afqmc.json │ │ ├── afqmc.ref │ │ ├── hChain.py │ │ ├── pyscf.ref │ │ ├── rhf.txt │ │ ├── samples.ref │ │ └── uhf.txt │ ├── uhf_rhf │ │ ├── FCIDUMP_chol │ │ ├── afqmc.json │ │ ├── afqmc.ref │ │ ├── hChain.py │ │ ├── pyscf.ref │ │ ├── rhf.txt │ │ ├── samples.ref │ │ └── uhf.txt │ ├── uhf_uhf │ │ ├── FCIDUMP_chol │ │ ├── afqmc.json │ │ ├── afqmc.ref │ │ ├── h2o.py │ │ ├── pyscf.ref │ │ ├── samples.ref │ │ └── uhf.txt │ └── uhf_uhf_ui │ │ ├── FCIDUMP_chol │ │ ├── afqmc.json │ │ ├── afqmc.ref │ │ ├── hChain.py │ │ ├── pyscf.ref │ │ ├── samples.ref │ │ └── uhf.txt ├── FCIDUMPs │ ├── He2_FCIDUMP │ ├── N2_sto6g_FCIDUMP │ ├── Ne_AVDZ_FCIDUMP │ ├── h10_sto6g_FCIDUMP │ └── water_VDZ_FCIDUMP ├── FCIQMC │ ├── H10_free_prop │ │ ├── EXACT_ENERGY │ │ ├── FCIDUMP │ │ ├── bestDet │ │ ├── fciqmc.benchmark │ │ ├── fciqmc.json │ │ └── hf.txt │ ├── H10_partial_node │ │ ├── EXACT_ENERGY │ │ ├── FCIDUMP │ │ ├── bestDet │ │ ├── fciqmc.benchmark │ │ ├── fciqmc.json │ │ └── hf.txt │ ├── He2 │ │ ├── EXACT_ENERGY │ │ ├── FCIDUMP │ │ ├── fciqmc.benchmark │ │ └── fciqmc.json │ ├── He2_hb_uniform │ │ ├── EXACT_ENERGY │ │ ├── FCIDUMP │ │ ├── fciqmc.benchmark │ │ └── fciqmc.json │ ├── N2_fixed_node │ │ ├── EXACT_ENERGY │ │ ├── FCIDUMP │ │ ├── bestDet │ │ ├── fciqmc.benchmark │ │ ├── fciqmc.json │ │ └── hf.txt │ ├── N2_is_ss │ │ ├── EXACT_ENERGY │ │ ├── FCIDUMP │ │ ├── bestDet │ │ ├── dets │ │ ├── fciqmc.benchmark │ │ ├── fciqmc.json │ │ └── hf.txt │ ├── Ne_initiator │ │ ├── EXACT_ENERGY │ │ ├── FCIDUMP │ │ ├── fciqmc.benchmark │ │ └── fciqmc.json │ ├── Ne_initiator_en2 │ │ ├── FCIDUMP │ │ ├── fciqmc.benchmark │ │ └── fciqmc.json │ ├── Ne_initiator_en2_ss │ │ ├── EXACT_ENERGY │ │ ├── FCIDUMP │ │ ├── dets │ │ ├── fciqmc.benchmark │ │ └── fciqmc.json │ ├── Ne_initiator_replica │ │ ├── EXACT_ENERGY │ │ ├── FCIDUMP │ │ ├── fciqmc.benchmark │ │ └── fciqmc.json │ ├── Ne_plateau │ │ ├── EXACT_ENERGY │ │ ├── FCIDUMP │ │ ├── fciqmc.benchmark │ │ └── fciqmc.json │ └── water_vdz_hb │ │ ├── FCIDUMP │ │ ├── fciqmc.benchmark │ │ └── fciqmc.json ├── NEVPT2 │ ├── h4_631g │ │ ├── FCIDUMP │ │ ├── determ │ │ │ ├── FCIDUMP │ │ │ ├── dets │ │ │ ├── moEne.txt │ │ │ ├── nevpt.json │ │ │ └── nevpt.ref │ │ ├── dets │ │ └── moEne.txt │ ├── n2_vdz │ │ ├── FCIDUMP │ │ ├── continue_norms │ │ │ ├── FCIDUMP │ │ │ ├── dets │ │ │ ├── moEne.txt │ │ │ ├── nevpt_print.json │ │ │ ├── nevpt_print.ref │ │ │ ├── nevpt_read.json │ │ │ ├── nevpt_read.ref │ │ │ └── spinRDM.0.0.txt │ │ ├── dets │ │ ├── exact_energies │ │ │ ├── FCIDUMP │ │ │ ├── dets │ │ │ ├── moEne.txt │ │ │ ├── nevpt_print.json │ │ │ ├── nevpt_print.ref │ │ │ ├── nevpt_read.json │ │ │ ├── nevpt_read.ref │ │ │ └── spinRDM.0.0.txt │ │ ├── moEne.txt │ │ ├── single_perturber │ │ │ ├── FCIDUMP │ │ │ ├── dets │ │ │ ├── moEne.txt │ │ │ ├── nevpt.json │ │ │ ├── nevpt.ref │ │ │ ├── spinRDM.0.0.txt │ │ │ └── stoch_samples.ref │ │ ├── spinRDM.0.0.txt │ │ └── stoch │ │ │ ├── FCIDUMP │ │ │ ├── dets │ │ │ ├── moEne.txt │ │ │ ├── nevpt.json │ │ │ ├── nevpt.ref │ │ │ └── spinRDM.0.0.txt │ └── polyacetylene │ │ ├── FCIDUMP │ │ ├── dets │ │ ├── moEne.txt │ │ ├── spinRDM.0.0.txt │ │ └── stoch │ │ ├── FCIDUMP │ │ ├── dets │ │ ├── moEne.txt │ │ ├── nevpt.json │ │ ├── nevpt.ref │ │ └── spinRDM.0.0.txt ├── c2 │ ├── FCIDUMP │ ├── hf.txt │ ├── twosite.txt │ ├── vmc.json │ └── vmc.ref ├── clean.sh ├── clean_wo_bkp.sh ├── h10pfaff │ ├── FCIDUMP │ ├── h10.py │ ├── pairMat.txt │ ├── vmc.json │ └── vmc.ref ├── h10sr │ ├── FCIDUMP │ ├── block.txt │ ├── correlators.txt │ ├── h10.py │ ├── hf.txt │ ├── input.dat │ ├── old.ref │ ├── output.dat │ ├── vmc.dat │ └── vmc.ref ├── h20 │ ├── FCIDUMP │ ├── correlators.txt │ ├── h20.py │ ├── hf.txt │ ├── twosite.py │ ├── vmc.json │ └── vmc.ref ├── h20ghf │ ├── FCIDUMP │ ├── correlators.txt │ ├── ghf.py │ ├── ghf.txt │ ├── h20.py │ ├── hf.txt │ ├── twosite.py │ ├── uhf.txt │ ├── vmc.json │ └── vmc.ref ├── h4_ghf_complex │ ├── FCIDUMP │ ├── h4.py │ ├── hf.txt │ ├── vmc.json │ └── vmc.ref ├── h4_pfaffian_complex │ ├── FCIDUMP │ ├── ghf.txt │ ├── h4.py │ ├── pairMat.txt │ ├── vmc.json │ └── vmc.ref ├── h50 │ ├── FCIDUMP │ ├── correlators.txt │ ├── hf.txt │ └── vmc.dat ├── h6 │ ├── FCIDUMP │ ├── determinants │ ├── h6.py │ ├── hf.txt │ ├── input.dat │ ├── twosite.txt │ ├── vmc.dat │ └── vmc.ref ├── hubbard_18_tilt │ ├── FCIDUMP │ ├── correlators.txt │ ├── gfmc.json │ ├── gfmc.ref │ ├── hf.txt │ ├── makeFCIDUMP.py │ ├── vmc.json │ └── vmc.ref ├── hubbard_1x10 │ ├── FCIDUMP │ ├── correlators.txt │ ├── hf.txt │ ├── lanczos.dat │ ├── lanczos.ref │ ├── makeFCIDUMP.py │ ├── vmc.json │ └── vmc.ref ├── hubbard_1x10agp │ ├── FCIDUMP │ ├── agp.py │ ├── correlators.txt │ ├── makeFCIDUMP.py │ ├── pairMat.txt │ ├── vmc.converged │ ├── vmc.json │ └── vmc.ref ├── hubbard_1x10ghf │ ├── FCIDUMP │ ├── bestDet │ ├── correlators.txt │ ├── hf.txt │ ├── makeFCIDUMP.py │ ├── vmc.json │ └── vmc.ref ├── hubbard_1x14 │ ├── FCIDUMP │ ├── ci.json │ ├── ci.ref │ ├── hf.txt │ ├── threesite.txt │ ├── vmc.json │ └── vmc.ref ├── hubbard_1x22 │ ├── FCIDUMP │ ├── hf.txt │ ├── threesite.txt │ ├── vmc.json │ └── vmc.ref ├── hubbard_1x50 │ ├── FCIDUMP │ ├── correlators.txt │ ├── hf.txt │ ├── vmc.json │ └── vmc.ref ├── hubbard_1x6 │ ├── FCIDUMP │ ├── ci.dat │ ├── ci.ref │ ├── correlators.txt │ ├── hf.txt │ ├── makeFCIDUMP.py │ ├── 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