CMakeLists.txt
LICENSE
MANIFEST.in
README.md
pyproject.toml
setup.cfg
setup.py
MoleKing.egg-info/PKG-INFO
MoleKing.egg-info/SOURCES.txt
MoleKing.egg-info/dependency_links.txt
MoleKing.egg-info/not-zip-safe
MoleKing.egg-info/requires.txt
MoleKing.egg-info/top_level.txt
cmake/FindEigen2.cmake
cmake/FindEigen3.cmake
include/Eigen/Cholesky
include/Eigen/CholmodSupport
include/Eigen/Core
include/Eigen/Dense
include/Eigen/Eigen
include/Eigen/Eigenvalues
include/Eigen/Geometry
include/Eigen/Householder
include/Eigen/IterativeLinearSolvers
include/Eigen/Jacobi
include/Eigen/KLUSupport
include/Eigen/LU
include/Eigen/MetisSupport
include/Eigen/OrderingMethods
include/Eigen/PaStiXSupport
include/Eigen/PardisoSupport
include/Eigen/QR
include/Eigen/QtAlignedMalloc
include/Eigen/SPQRSupport
include/Eigen/SVD
include/Eigen/Sparse
include/Eigen/SparseCholesky
include/Eigen/SparseCore
include/Eigen/SparseLU
include/Eigen/SparseQR
include/Eigen/StdDeque
include/Eigen/StdList
include/Eigen/StdVector
include/Eigen/SuperLUSupport
include/Eigen/UmfPackSupport
include/Eigen/src/Cholesky/LDLT.h
include/Eigen/src/Cholesky/LLT.h
include/Eigen/src/Cholesky/LLT_LAPACKE.h
include/Eigen/src/CholmodSupport/CholmodSupport.h
include/Eigen/src/Core/ArithmeticSequence.h
include/Eigen/src/Core/Array.h
include/Eigen/src/Core/ArrayBase.h
include/Eigen/src/Core/ArrayWrapper.h
include/Eigen/src/Core/Assign.h
include/Eigen/src/Core/AssignEvaluator.h
include/Eigen/src/Core/Assign_MKL.h
include/Eigen/src/Core/BandMatrix.h
include/Eigen/src/Core/Block.h
include/Eigen/src/Core/BooleanRedux.h
include/Eigen/src/Core/CommaInitializer.h
include/Eigen/src/Core/ConditionEstimator.h
include/Eigen/src/Core/CoreEvaluators.h
include/Eigen/src/Core/CoreIterators.h
include/Eigen/src/Core/CwiseBinaryOp.h
include/Eigen/src/Core/CwiseNullaryOp.h
include/Eigen/src/Core/CwiseTernaryOp.h
include/Eigen/src/Core/CwiseUnaryOp.h
include/Eigen/src/Core/CwiseUnaryView.h
include/Eigen/src/Core/DenseBase.h
include/Eigen/src/Core/DenseCoeffsBase.h
include/Eigen/src/Core/DenseStorage.h
include/Eigen/src/Core/Diagonal.h
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include/Eigen/src/Core/DiagonalProduct.h
include/Eigen/src/Core/Dot.h
include/Eigen/src/Core/EigenBase.h
include/Eigen/src/Core/ForceAlignedAccess.h
include/Eigen/src/Core/Fuzzy.h
include/Eigen/src/Core/GeneralProduct.h
include/Eigen/src/Core/GenericPacketMath.h
include/Eigen/src/Core/GlobalFunctions.h
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include/Eigen/src/Core/NestByValue.h
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include/Eigen/src/Core/SelfAdjointView.h
include/Eigen/src/Core/SelfCwiseBinaryOp.h
include/Eigen/src/Core/Solve.h
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include/Eigen/src/Core/SolverBase.h
include/Eigen/src/Core/StableNorm.h
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include/Eigen/src/Core/Stride.h
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include/Eigen/src/Core/TriangularMatrix.h
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include/Eigen/src/Core/arch/GPU/TypeCasting.h
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include/Eigen/src/Core/arch/MSA/Complex.h
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include/Eigen/src/Core/arch/MSA/PacketMath.h
include/Eigen/src/Core/arch/NEON/Complex.h
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include/Eigen/src/Core/arch/SSE/Complex.h
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include/Eigen/src/Core/arch/ZVector/Complex.h
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include/Eigen/src/Core/arch/ZVector/PacketMath.h
include/Eigen/src/Core/functors/AssignmentFunctors.h
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include/Eigen/src/Core/functors/NullaryFunctors.h
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include/Eigen/src/Core/products/GeneralBlockPanelKernel.h
include/Eigen/src/Core/products/GeneralMatrixMatrix.h
include/Eigen/src/Core/products/GeneralMatrixMatrixTriangular.h
include/Eigen/src/Core/products/GeneralMatrixMatrixTriangular_BLAS.h
include/Eigen/src/Core/products/GeneralMatrixMatrix_BLAS.h
include/Eigen/src/Core/products/GeneralMatrixVector.h
include/Eigen/src/Core/products/GeneralMatrixVector_BLAS.h
include/Eigen/src/Core/products/Parallelizer.h
include/Eigen/src/Core/products/SelfadjointMatrixMatrix.h
include/Eigen/src/Core/products/SelfadjointMatrixMatrix_BLAS.h
include/Eigen/src/Core/products/SelfadjointMatrixVector.h
include/Eigen/src/Core/products/SelfadjointMatrixVector_BLAS.h
include/Eigen/src/Core/products/SelfadjointProduct.h
include/Eigen/src/Core/products/SelfadjointRank2Update.h
include/Eigen/src/Core/products/TriangularMatrixMatrix.h
include/Eigen/src/Core/products/TriangularMatrixMatrix_BLAS.h
include/Eigen/src/Core/products/TriangularMatrixVector.h
include/Eigen/src/Core/products/TriangularMatrixVector_BLAS.h
include/Eigen/src/Core/products/TriangularSolverMatrix.h
include/Eigen/src/Core/products/TriangularSolverMatrix_BLAS.h
include/Eigen/src/Core/products/TriangularSolverVector.h
include/Eigen/src/Core/util/BlasUtil.h
include/Eigen/src/Core/util/ConfigureVectorization.h
include/Eigen/src/Core/util/Constants.h
include/Eigen/src/Core/util/DisableStupidWarnings.h
include/Eigen/src/Core/util/ForwardDeclarations.h
include/Eigen/src/Core/util/IndexedViewHelper.h
include/Eigen/src/Core/util/IntegralConstant.h
include/Eigen/src/Core/util/MKL_support.h
include/Eigen/src/Core/util/Macros.h
include/Eigen/src/Core/util/Memory.h
include/Eigen/src/Core/util/Meta.h
include/Eigen/src/Core/util/NonMPL2.h
include/Eigen/src/Core/util/ReenableStupidWarnings.h
include/Eigen/src/Core/util/ReshapedHelper.h
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include/Eigen/src/Core/util/SymbolicIndex.h
include/Eigen/src/Core/util/XprHelper.h
include/Eigen/src/Eigenvalues/ComplexEigenSolver.h
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include/Eigen/src/Eigenvalues/RealSchur_LAPACKE.h
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include/Eigen/src/Eigenvalues/Tridiagonalization.h
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include/Eigen/src/Geometry/AngleAxis.h
include/Eigen/src/Geometry/EulerAngles.h
include/Eigen/src/Geometry/Homogeneous.h
include/Eigen/src/Geometry/Hyperplane.h
include/Eigen/src/Geometry/OrthoMethods.h
include/Eigen/src/Geometry/ParametrizedLine.h
include/Eigen/src/Geometry/Quaternion.h
include/Eigen/src/Geometry/Rotation2D.h
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include/Eigen/src/Geometry/Transform.h
include/Eigen/src/Geometry/Translation.h
include/Eigen/src/Geometry/Umeyama.h
include/Eigen/src/Geometry/arch/Geometry_SIMD.h
include/Eigen/src/Householder/BlockHouseholder.h
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include/Eigen/src/IterativeLinearSolvers/BasicPreconditioners.h
include/Eigen/src/IterativeLinearSolvers/BiCGSTAB.h
include/Eigen/src/IterativeLinearSolvers/ConjugateGradient.h
include/Eigen/src/IterativeLinearSolvers/IncompleteCholesky.h
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include/Eigen/src/IterativeLinearSolvers/IterativeSolverBase.h
include/Eigen/src/IterativeLinearSolvers/LeastSquareConjugateGradient.h
include/Eigen/src/IterativeLinearSolvers/SolveWithGuess.h
include/Eigen/src/Jacobi/Jacobi.h
include/Eigen/src/KLUSupport/KLUSupport.h
include/Eigen/src/LU/Determinant.h
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include/Eigen/src/LU/PartialPivLU_LAPACKE.h
include/Eigen/src/LU/arch/InverseSize4.h
include/Eigen/src/MetisSupport/MetisSupport.h
include/Eigen/src/OrderingMethods/Amd.h
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include/Eigen/src/PaStiXSupport/PaStiXSupport.h
include/Eigen/src/PardisoSupport/PardisoSupport.h
include/Eigen/src/QR/ColPivHouseholderQR.h
include/Eigen/src/QR/ColPivHouseholderQR_LAPACKE.h
include/Eigen/src/QR/CompleteOrthogonalDecomposition.h
include/Eigen/src/QR/FullPivHouseholderQR.h
include/Eigen/src/QR/HouseholderQR.h
include/Eigen/src/QR/HouseholderQR_LAPACKE.h
include/Eigen/src/SPQRSupport/SuiteSparseQRSupport.h
include/Eigen/src/SVD/BDCSVD.h
include/Eigen/src/SVD/JacobiSVD.h
include/Eigen/src/SVD/JacobiSVD_LAPACKE.h
include/Eigen/src/SVD/SVDBase.h
include/Eigen/src/SVD/UpperBidiagonalization.h
include/Eigen/src/SparseCholesky/SimplicialCholesky.h
include/Eigen/src/SparseCholesky/SimplicialCholesky_impl.h
include/Eigen/src/SparseCore/AmbiVector.h
include/Eigen/src/SparseCore/CompressedStorage.h
include/Eigen/src/SparseCore/ConservativeSparseSparseProduct.h
include/Eigen/src/SparseCore/MappedSparseMatrix.h
include/Eigen/src/SparseCore/SparseAssign.h
include/Eigen/src/SparseCore/SparseBlock.h
include/Eigen/src/SparseCore/SparseColEtree.h
include/Eigen/src/SparseCore/SparseCompressedBase.h
include/Eigen/src/SparseCore/SparseCwiseBinaryOp.h
include/Eigen/src/SparseCore/SparseCwiseUnaryOp.h
include/Eigen/src/SparseCore/SparseDenseProduct.h
include/Eigen/src/SparseCore/SparseDiagonalProduct.h
include/Eigen/src/SparseCore/SparseDot.h
include/Eigen/src/SparseCore/SparseFuzzy.h
include/Eigen/src/SparseCore/SparseMap.h
include/Eigen/src/SparseCore/SparseMatrix.h
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include/Eigen/src/SparseCore/SparseTranspose.h
include/Eigen/src/SparseCore/SparseTriangularView.h
include/Eigen/src/SparseCore/SparseUtil.h
include/Eigen/src/SparseCore/SparseVector.h
include/Eigen/src/SparseCore/SparseView.h
include/Eigen/src/SparseCore/TriangularSolver.h
include/Eigen/src/SparseLU/SparseLU.h
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include/Eigen/src/SparseLU/SparseLU_SupernodalMatrix.h
include/Eigen/src/SparseLU/SparseLU_Utils.h
include/Eigen/src/SparseLU/SparseLU_column_bmod.h
include/Eigen/src/SparseLU/SparseLU_column_dfs.h
include/Eigen/src/SparseLU/SparseLU_copy_to_ucol.h
include/Eigen/src/SparseLU/SparseLU_gemm_kernel.h
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include/Eigen/src/SparseLU/SparseLU_panel_dfs.h
include/Eigen/src/SparseLU/SparseLU_pivotL.h
include/Eigen/src/SparseLU/SparseLU_pruneL.h
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include/Eigen/src/SparseQR/SparseQR.h
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include/Eigen/src/SuperLUSupport/SuperLUSupport.h
include/Eigen/src/UmfPackSupport/UmfPackSupport.h
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include/Eigen/src/misc/RealSvd2x2.h
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include/Eigen/src/plugins/MatrixCwiseBinaryOps.h
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pybind11/CMakeLists.txt
pybind11/LICENSE
pybind11/include/pybind11/attr.h
pybind11/include/pybind11/buffer_info.h
pybind11/include/pybind11/cast.h
pybind11/include/pybind11/chrono.h
pybind11/include/pybind11/common.h
pybind11/include/pybind11/complex.h
pybind11/include/pybind11/eigen.h
pybind11/include/pybind11/embed.h
pybind11/include/pybind11/eval.h
pybind11/include/pybind11/functional.h
pybind11/include/pybind11/gil.h
pybind11/include/pybind11/iostream.h
pybind11/include/pybind11/numpy.h
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pybind11/include/pybind11/options.h
pybind11/include/pybind11/pybind11.h
pybind11/include/pybind11/pytypes.h
pybind11/include/pybind11/stl.h
pybind11/include/pybind11/stl_bind.h
pybind11/include/pybind11/detail/class.h
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pybind11/include/pybind11/detail/descr.h
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pybind11/include/pybind11/detail/internals.h
pybind11/include/pybind11/detail/type_caster_base.h
pybind11/include/pybind11/detail/typeid.h
pybind11/include/pybind11/eigen/matrix.h
pybind11/include/pybind11/eigen/tensor.h
pybind11/include/pybind11/stl/filesystem.h
pybind11/tests/CMakeLists.txt
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pybind11/tests/test_cmake_build/subdirectory_target/CMakeLists.txt
pybind11/tests/test_embed/CMakeLists.txt
pybind11/tools/FindCatch.cmake
pybind11/tools/FindEigen3.cmake
pybind11/tools/FindPythonLibsNew.cmake
pybind11/tools/JoinPaths.cmake
pybind11/tools/check-style.sh
pybind11/tools/cmake_uninstall.cmake.in
pybind11/tools/codespell_ignore_lines_from_errors.py
pybind11/tools/libsize.py
pybind11/tools/make_changelog.py
pybind11/tools/pybind11.pc.in
pybind11/tools/pybind11Common.cmake
pybind11/tools/pybind11Config.cmake.in
pybind11/tools/pybind11NewTools.cmake
pybind11/tools/pybind11Tools.cmake
pybind11/tools/pyproject.toml
pybind11/tools/setup_global.py.in
pybind11/tools/setup_main.py.in
src/CMakeLists.txt
src/MoleKingConfig.hpp.in
src/__init__.py
src/main.cpp
src/main2.cpp
src/berny/CMakeLists.txt
src/berny/Hessian.cpp
src/berny/Hessian.hpp
src/chemicalUnits/AtomicScale.cpp
src/chemicalUnits/AtomicScale.hpp
src/chemicalUnits/CMakeLists.txt
src/chemicalUnits/Field.hpp
src/chemicalUnits/Molecule.cpp
src/chemicalUnits/Molecule.hpp
src/chemicalUnits/OPLSff.cpp
src/chemicalUnits/OPLSff.hpp
src/chemicalUnits/PeriodicTable.cpp
src/chemicalUnits/PeriodicTable.hpp
src/chemicalUnits/SupraMolecule.cpp
src/chemicalUnits/SupraMolecule.hpp
src/chemicalUnits/pov.cpp
src/chemicalUnits/pov.hpp
src/myMath/CMakeLists.txt
src/myMath/Geometry.cpp
src/myMath/Geometry.hpp
src/myMath/MassCenter.cpp
src/myMath/MassCenter.hpp
src/myMath/Matrix.cpp
src/myMath/Matrix.hpp
src/myMath/Vectors.cpp
src/myMath/Vectors.hpp
src/outputProcess/CMakeLists.txt
src/outputProcess/G16Process.cpp
src/outputProcess/G16Process.hpp
src/outputProcess/Psi4Process.cpp
src/outputProcess/Psi4Process.hpp
tests/MK_Test.out
tests/MK_link.log
tests/MK_link2.log
tests/MK_orbitals.log
tests/MK_polar.log
tests/MK_test1.log
tests/test_molecule.py
tests/test_output.py