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GQCP
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#include "Basis/BiorthogonalBasis/GLowdinPairingBasis.hpp"#include "Basis/BiorthogonalBasis/RLowdinPairingBasis.hpp"#include "Basis/BiorthogonalBasis/SimpleLowdinPairingBasis.hpp"#include "Basis/BiorthogonalBasis/ULowdinPairingBasis.hpp"#include "Basis/BiorthogonalBasis/ULowdinPairingBasisComponent.hpp"#include "Basis/Integrals/BaseOneElectronIntegralBuffer.hpp"#include "Basis/Integrals/BaseOneElectronIntegralEngine.hpp"#include "Basis/Integrals/BaseTwoElectronIntegralBuffer.hpp"#include "Basis/Integrals/BaseTwoElectronIntegralEngine.hpp"#include "Basis/Integrals/IntegralCalculator.hpp"#include "Basis/Integrals/IntegralEngine.hpp"#include "Basis/Integrals/Interfaces/LibcintInterfacer.hpp"#include "Basis/Integrals/Interfaces/LibcintOneElectronIntegralBuffer.hpp"#include "Basis/Integrals/Interfaces/LibcintOneElectronIntegralEngine.hpp"#include "Basis/Integrals/Interfaces/LibcintTwoElectronIntegralBuffer.hpp"#include "Basis/Integrals/Interfaces/LibcintTwoElectronIntegralEngine.hpp"#include "Basis/Integrals/Interfaces/LibintInterfacer.hpp"#include "Basis/Integrals/Interfaces/LibintOneElectronIntegralBuffer.hpp"#include "Basis/Integrals/Interfaces/LibintOneElectronIntegralEngine.hpp"#include "Basis/Integrals/Interfaces/LibintTwoElectronIntegralBuffer.hpp"#include "Basis/Integrals/Interfaces/LibintTwoElectronIntegralEngine.hpp"#include "Basis/Integrals/OneElectronIntegralBuffer.hpp"#include "Basis/Integrals/OneElectronIntegralEngine.hpp"#include "Basis/Integrals/Primitive/BaseMatrixPrimitiveIntegralEngine.hpp"#include "Basis/Integrals/Primitive/BaseScalarPrimitiveIntegralEngine.hpp"#include "Basis/Integrals/Primitive/BaseVectorPrimitiveIntegralEngine.hpp"#include "Basis/Integrals/Primitive/DoubleLondonHermiteCoulombIntegral.hpp"#include "Basis/Integrals/Primitive/FunctionalOneElectronPrimitiveIntegralEngine.hpp"#include "Basis/Integrals/Primitive/FunctionalTwoElectronPrimitiveIntegralEngine.hpp"#include "Basis/Integrals/Primitive/HermiteCoulombIntegral.hpp"#include "Basis/Integrals/Primitive/LondonHermiteCoulombIntegral.hpp"#include "Basis/Integrals/Primitive/McMurchieDavidsonCoefficient.hpp"#include "Basis/Integrals/Primitive/PrimitiveAngularMomentumIntegralEngine.hpp"#include "Basis/Integrals/Primitive/PrimitiveCanonicalKineticEnergyIntegralEngine.hpp"#include "Basis/Integrals/Primitive/PrimitiveCoulombRepulsionIntegralEngine.hpp"#include "Basis/Integrals/Primitive/PrimitiveElectronicDipoleIntegralEngine.hpp"#include "Basis/Integrals/Primitive/PrimitiveElectronicQuadrupoleIntegralEngine.hpp"#include "Basis/Integrals/Primitive/PrimitiveLinearMomentumIntegralEngine.hpp"#include "Basis/Integrals/Primitive/PrimitiveNuclearAttractionIntegralEngine.hpp"#include "Basis/Integrals/Primitive/PrimitiveOverlapIntegralEngine.hpp"#include "Basis/Integrals/TwoElectronIntegralBuffer.hpp"#include "Basis/Integrals/TwoElectronIntegralEngine.hpp"#include "Basis/NonOrthogonalBasis/GNonOrthogonalStateBasis.hpp"#include "Basis/NonOrthogonalBasis/RNonOrthogonalStateBasis.hpp"#include "Basis/NonOrthogonalBasis/UNonOrthogonalStateBasis.hpp"#include "Basis/ScalarBasis/GTOBasisSet.hpp"#include "Basis/ScalarBasis/GTOShell.hpp"#include "Basis/ScalarBasis/LondonGTOShell.hpp"#include "Basis/ScalarBasis/ScalarBasis.hpp"#include "Basis/ScalarBasis/ShellSet.hpp"#include "Basis/SpinorBasis/CurrentDensityMatrixElement.hpp"#include "Basis/SpinorBasis/GSpinorBasis.hpp"#include "Basis/SpinorBasis/OccupationType.hpp"#include "Basis/SpinorBasis/OrbitalSpace.hpp"#include "Basis/SpinorBasis/RSpinOrbitalBasis.hpp"#include "Basis/SpinorBasis/SimpleSpinOrbitalBasis.hpp"#include "Basis/SpinorBasis/SimpleSpinorBasis.hpp"#include "Basis/SpinorBasis/SpinResolvedOrbitalSpace.hpp"#include "Basis/SpinorBasis/Spinor.hpp"#include "Basis/SpinorBasis/USpinOrbitalBasis.hpp"#include "Basis/SpinorBasis/USpinOrbitalBasisComponent.hpp"#include "Basis/Transformations/BasisTransformable.hpp"#include "Basis/Transformations/GOrbitalRotationGenerators.hpp"#include "Basis/Transformations/GTransformation.hpp"#include "Basis/Transformations/JacobiRotatable.hpp"#include "Basis/Transformations/JacobiRotation.hpp"#include "Basis/Transformations/OrbitalRotationGeneratorTraits.hpp"#include "Basis/Transformations/ROrbitalRotationGenerators.hpp"#include "Basis/Transformations/RTransformation.hpp"#include "Basis/Transformations/SimpleOrbitalRotationGenerators.hpp"#include "Basis/Transformations/SimpleTransformation.hpp"#include "Basis/Transformations/SpinResolvedBasisTransformable.hpp"#include "Basis/Transformations/SpinResolvedJacobiRotatable.hpp"#include "Basis/Transformations/UJacobiRotation.hpp"#include "Basis/Transformations/UOrbitalRotationGenerators.hpp"#include "Basis/Transformations/UOrbitalRotationGeneratorsComponent.hpp"#include "Basis/Transformations/UTransformation.hpp"#include "Basis/Transformations/UTransformationComponent.hpp"#include "Basis/Transformations/transform.hpp"#include "DensityMatrix/DensityMatrixTraits.hpp"#include "DensityMatrix/G1DM.hpp"#include "DensityMatrix/G2DM.hpp"#include "DensityMatrix/MixedSpinResolved2DMComponent.hpp"#include "DensityMatrix/Orbital1DM.hpp"#include "DensityMatrix/Orbital2DM.hpp"#include "DensityMatrix/PureSpinResolved2DMComponent.hpp"#include "DensityMatrix/Simple1DM.hpp"#include "DensityMatrix/Simple2DM.hpp"#include "DensityMatrix/SpinDensity1DM.hpp"#include "DensityMatrix/SpinResolved1DM.hpp"#include "DensityMatrix/SpinResolved1DMComponent.hpp"#include "DensityMatrix/SpinResolved2DM.hpp"#include "Domain/DiscreteDomain.hpp"#include "Domain/HubbardDomain.hpp"#include "Domain/MullikenDomain/GMullikenDomain.hpp"#include "Domain/MullikenDomain/RMullikenDomain.hpp"#include "Domain/MullikenDomain/UMullikenDomain.hpp"#include "Domain/MullikenDomain/UMullikenDomainComponent.hpp"#include "Domain/SimpleDomain.hpp"#include "Mathematical/Algorithm/Algorithm.hpp"#include "Mathematical/Algorithm/CompoundConvergenceCriterion.hpp"#include "Mathematical/Algorithm/ConvergenceCriterion.hpp"#include "Mathematical/Algorithm/FunctionalStep.hpp"#include "Mathematical/Algorithm/IterativeAlgorithm.hpp"#include "Mathematical/Algorithm/Step.hpp"#include "Mathematical/Algorithm/StepCollection.hpp"#include "Mathematical/Functions/BoysFunction.hpp"#include "Mathematical/Functions/CartesianDirection.hpp"#include "Mathematical/Functions/CartesianExponents.hpp"#include "Mathematical/Functions/CartesianGTO.hpp"#include "Mathematical/Functions/DyadicCartesianDirection.hpp"#include "Mathematical/Functions/EvaluableLinearCombination.hpp"#include "Mathematical/Functions/Function.hpp"#include "Mathematical/Functions/VectorSpaceArithmetic.hpp"#include "Mathematical/Grid/CubicGrid.hpp"#include "Mathematical/Grid/Field.hpp"#include "Mathematical/Grid/WeightedGrid.hpp"#include "Mathematical/Optimization/Accelerator/ConstantDamper.hpp"#include "Mathematical/Optimization/Accelerator/DIIS.hpp"#include "Mathematical/Optimization/ConsecutiveIteratesNormConvergence.hpp"#include "Mathematical/Optimization/Eigenproblem/Davidson/CorrectionVectorCalculation.hpp"#include "Mathematical/Optimization/Eigenproblem/Davidson/DavidsonSolver.hpp"#include "Mathematical/Optimization/Eigenproblem/Davidson/GuessVectorUpdate.hpp"#include "Mathematical/Optimization/Eigenproblem/Davidson/MatrixVectorProductCalculation.hpp"#include "Mathematical/Optimization/Eigenproblem/Davidson/ResidualVectorCalculation.hpp"#include "Mathematical/Optimization/Eigenproblem/Davidson/ResidualVectorConvergence.hpp"#include "Mathematical/Optimization/Eigenproblem/Davidson/SubspaceMatrixCalculation.hpp"#include "Mathematical/Optimization/Eigenproblem/Davidson/SubspaceMatrixDiagonalization.hpp"#include "Mathematical/Optimization/Eigenproblem/Davidson/SubspaceUpdate.hpp"#include "Mathematical/Optimization/Eigenproblem/DenseDiagonalization.hpp"#include "Mathematical/Optimization/Eigenproblem/Eigenpair.hpp"#include "Mathematical/Optimization/Eigenproblem/EigenproblemEnvironment.hpp"#include "Mathematical/Optimization/Eigenproblem/EigenproblemSolver.hpp"#include "Mathematical/Optimization/Eigenproblem/GeneralizedDenseDiagonalization.hpp"#include "Mathematical/Optimization/Eigenproblem/GeneralizedEigenproblemEnvironment.hpp"#include "Mathematical/Optimization/Eigenproblem/GeneralizedEigenproblemSolver.hpp"#include "Mathematical/Optimization/LinearEquation/ColPivHouseholderQRSolution.hpp"#include "Mathematical/Optimization/LinearEquation/HouseholderQRSolution.hpp"#include "Mathematical/Optimization/LinearEquation/LinearEquationEnvironment.hpp"#include "Mathematical/Optimization/LinearEquation/LinearEquationSolver.hpp"#include "Mathematical/Optimization/Minimization/BaseHessianModifier.hpp"#include "Mathematical/Optimization/Minimization/IterativeIdentitiesHessianModifier.hpp"#include "Mathematical/Optimization/Minimization/MinimizationEnvironment.hpp"#include "Mathematical/Optimization/Minimization/Minimizer.hpp"#include "Mathematical/Optimization/Minimization/NewtonStepUpdate.hpp"#include "Mathematical/Optimization/Minimization/UnalteringHessianModifier.hpp"#include "Mathematical/Optimization/NonLinearEquation/NewtonStepUpdate.hpp"#include "Mathematical/Optimization/NonLinearEquation/NonLinearEquationEnvironment.hpp"#include "Mathematical/Optimization/NonLinearEquation/NonLinearEquationSolver.hpp"#include "Mathematical/Optimization/NonLinearEquation/step.hpp"#include "Mathematical/Optimization/OptimizationEnvironment.hpp"#include "Mathematical/Representation/Array.hpp"#include "Mathematical/Representation/DenseVectorizer.hpp"#include "Mathematical/Representation/ImplicitMatrixSlice.hpp"#include "Mathematical/Representation/ImplicitRankFourTensorSlice.hpp"#include "Mathematical/Representation/LeviCivitaTensor.hpp"#include "Mathematical/Representation/Matrix.hpp"#include "Mathematical/Representation/MatrixRepresentationEvaluationContainer.hpp"#include "Mathematical/Representation/SquareMatrix.hpp"#include "Mathematical/Representation/SquareRankFourTensor.hpp"#include "Mathematical/Representation/StorageArray.hpp"#include "Mathematical/Representation/Tensor.hpp"#include "Molecule/Molecule.hpp"#include "Molecule/NuclearFramework.hpp"#include "Molecule/Nucleus.hpp"#include "Molecule/elements.hpp"#include "ONVBasis/ONVPath.hpp"#include "ONVBasis/SeniorityZeroONVBasis.hpp"#include "ONVBasis/SpinResolvedONV.hpp"#include "ONVBasis/SpinResolvedONVBasis.hpp"#include "ONVBasis/SpinResolvedOperatorString.hpp"#include "ONVBasis/SpinResolvedSelectedONVBasis.hpp"#include "ONVBasis/SpinUnresolvedONV.hpp"#include "ONVBasis/SpinUnresolvedONVBasis.hpp"#include "ONVBasis/SpinUnresolvedOperatorString.hpp"#include "ONVBasis/SpinUnresolvedSelectedONVBasis.hpp"#include "Operator/FirstQuantized/AngularMomentumOperator.hpp"#include "Operator/FirstQuantized/BaseFQOperator.hpp"#include "Operator/FirstQuantized/BaseNuclearOperator.hpp"#include "Operator/FirstQuantized/BaseReferenceDependentOperator.hpp"#include "Operator/FirstQuantized/CoulombRepulsionOperator.hpp"#include "Operator/FirstQuantized/CurrentDensityOperator.hpp"#include "Operator/FirstQuantized/DiamagneticOperator.hpp"#include "Operator/FirstQuantized/ElectronicDipoleOperator.hpp"#include "Operator/FirstQuantized/ElectronicQuadrupoleOperator.hpp"#include "Operator/FirstQuantized/ElectronicSpinOperator.hpp"#include "Operator/FirstQuantized/ElectronicSpin_zOperator.hpp"#include "Operator/FirstQuantized/FQMolecularHamiltonian.hpp"#include "Operator/FirstQuantized/FQMolecularPauliHamiltonian.hpp"#include "Operator/FirstQuantized/KineticOperator.hpp"#include "Operator/FirstQuantized/LinearMomentumOperator.hpp"#include "Operator/FirstQuantized/NuclearAttractionOperator.hpp"#include "Operator/FirstQuantized/NuclearDipoleOperator.hpp"#include "Operator/FirstQuantized/NuclearRepulsionOperator.hpp"#include "Operator/FirstQuantized/OrbitalZeemanOperator.hpp"#include "Operator/FirstQuantized/OverlapOperator.hpp"#include "Operator/FirstQuantized/SpinZeemanOperator.hpp"#include "Operator/SecondQuantized/EvaluableRSQOneElectronOperator.hpp"#include "Operator/SecondQuantized/GSQOneElectronOperator.hpp"#include "Operator/SecondQuantized/GSQTwoElectronOperator.hpp"#include "Operator/SecondQuantized/MixedUSQTwoElectronOperatorComponent.hpp"#include "Operator/SecondQuantized/ModelHamiltonian/AdjacencyMatrix.hpp"#include "Operator/SecondQuantized/ModelHamiltonian/HoppingMatrix.hpp"#include "Operator/SecondQuantized/ModelHamiltonian/HubbardHamiltonian.hpp"#include "Operator/SecondQuantized/OperatorTraits.hpp"#include "Operator/SecondQuantized/PureUSQTwoElectronOperatorComponent.hpp"#include "Operator/SecondQuantized/RSQOneElectronOperator.hpp"#include "Operator/SecondQuantized/RSQTwoElectronOperator.hpp"#include "Operator/SecondQuantized/SQHamiltonian.hpp"#include "Operator/SecondQuantized/SQOperatorStorage.hpp"#include "Operator/SecondQuantized/SQOperatorStorageBase.hpp"#include "Operator/SecondQuantized/SimpleSQOneElectronOperator.hpp"#include "Operator/SecondQuantized/SimpleSQTwoElectronOperator.hpp"#include "Operator/SecondQuantized/USQOneElectronOperator.hpp"#include "Operator/SecondQuantized/USQOneElectronOperatorComponent.hpp"#include "Operator/SecondQuantized/USQTwoElectronOperator.hpp"#include "Partition/DiscreteDomainPartition.hpp"#include "Partition/DomainPartition.hpp"#include "Partition/ONVPartition.hpp"#include "Partition/PartitionTraits.hpp"#include "Partition/SimplePartition.hpp"#include "Partition/SpinResolvedElectronPartition.hpp"#include "Partition/SpinUnresolvedElectronPartition.hpp"#include "Physical/HomogeneousMagneticField.hpp"#include "Physical/units.hpp"#include "Processing/Properties/BaseElectricalResponseSolver.hpp"#include "Processing/Properties/CIElectricalResponseSolver.hpp"#include "Processing/Properties/DysonOrbital.hpp"#include "Processing/Properties/RHFElectricalResponseSolver.hpp"#include "Processing/Properties/expectation_values.hpp"#include "Processing/Properties/properties.hpp"#include "Processing/Properties/vAP1roGElectricalResponseSolver.hpp"#include "QCMethod/CC/CCD.hpp"#include "QCMethod/CC/CCDAmplitudesUpdate.hpp"#include "QCMethod/CC/CCDEnergyCalculation.hpp"#include "QCMethod/CC/CCDIntermediatesUpdate.hpp"#include "QCMethod/CC/CCDSolver.hpp"#include "QCMethod/CC/CCSD.hpp"#include "QCMethod/CC/CCSDAmplitudesUpdate.hpp"#include "QCMethod/CC/CCSDEnergyCalculation.hpp"#include "QCMethod/CC/CCSDEnvironment.hpp"#include "QCMethod/CC/CCSDIntermediatesUpdate.hpp"#include "QCMethod/CC/CCSDSolver.hpp"#include "QCMethod/CC/T2DIIS.hpp"#include "QCMethod/CC/T2ErrorCalculation.hpp"#include "QCMethod/CI/CI.hpp"#include "QCMethod/CI/CIEnvironment.hpp"#include "QCMethod/CI/DOCINewtonOrbitalOptimizer.hpp"#include "QCMethod/Geminals/AP1roG.hpp"#include "QCMethod/Geminals/AP1roGJacobiOrbitalOptimizer.hpp"#include "QCMethod/Geminals/AP1roGLagrangianNewtonOrbitalOptimizer.hpp"#include "QCMethod/Geminals/PSEnvironment.hpp"#include "QCMethod/Geminals/vAP1roG.hpp"#include "QCMethod/HF/GHF/GHF.hpp"#include "QCMethod/HF/GHF/GHFDensityMatrixCalculation.hpp"#include "QCMethod/HF/GHF/GHFElectronicEnergyCalculation.hpp"#include "QCMethod/HF/GHF/GHFErrorCalculation.hpp"#include "QCMethod/HF/GHF/GHFFockMatrixCalculation.hpp"#include "QCMethod/HF/GHF/GHFFockMatrixDIIS.hpp"#include "QCMethod/HF/GHF/GHFFockMatrixDiagonalization.hpp"#include "QCMethod/HF/GHF/GHFSCFEnvironment.hpp"#include "QCMethod/HF/GHF/GHFSCFSolver.hpp"#include "QCMethod/HF/RHF/DiagonalRHFFockMatrixObjective.hpp"#include "QCMethod/HF/RHF/RHF.hpp"#include "QCMethod/HF/RHF/RHFDensityMatrixCalculation.hpp"#include "QCMethod/HF/RHF/RHFDensityMatrixDamper.hpp"#include "QCMethod/HF/RHF/RHFElectronicEnergyCalculation.hpp"#include "QCMethod/HF/RHF/RHFErrorCalculation.hpp"#include "QCMethod/HF/RHF/RHFFockMatrixCalculation.hpp"#include "QCMethod/HF/RHF/RHFFockMatrixDIIS.hpp"#include "QCMethod/HF/RHF/RHFFockMatrixDiagonalization.hpp"#include "QCMethod/HF/RHF/RHFSCFEnvironment.hpp"#include "QCMethod/HF/RHF/RHFSCFSolver.hpp"#include "QCMethod/HF/UHF/UHF.hpp"#include "QCMethod/HF/UHF/UHFDensityMatrixCalculation.hpp"#include "QCMethod/HF/UHF/UHFElectronicEnergyCalculation.hpp"#include "QCMethod/HF/UHF/UHFErrorCalculation.hpp"#include "QCMethod/HF/UHF/UHFFockMatrixCalculation.hpp"#include "QCMethod/HF/UHF/UHFFockMatrixDIIS.hpp"#include "QCMethod/HF/UHF/UHFFockMatrixDiagonalization.hpp"#include "QCMethod/HF/UHF/UHFSCFEnvironment.hpp"#include "QCMethod/HF/UHF/UHFSCFSolver.hpp"#include "QCMethod/OrbitalOptimization/BaseOrbitalOptimizer.hpp"#include "QCMethod/OrbitalOptimization/JacobiOrbitalOptimizer.hpp"#include "QCMethod/OrbitalOptimization/Localization/ERJacobiLocalizer.hpp"#include "QCMethod/OrbitalOptimization/Localization/ERNewtonLocalizer.hpp"#include "QCMethod/OrbitalOptimization/NewtonOrbitalOptimizer.hpp"#include "QCMethod/OrbitalOptimization/QCMethodNewtonOrbitalOptimizer.hpp"#include "QCMethod/QCStructure.hpp"#include "QCMethod/RMP2/RMP2.hpp"#include "QCModel/CC/CCD.hpp"#include "QCModel/CC/CCSD.hpp"#include "QCModel/CC/T1Amplitudes.hpp"#include "QCModel/CC/T2Amplitudes.hpp"#include "QCModel/CI/LinearExpansion.hpp"#include "QCModel/Geminals/AP1roG.hpp"#include "QCModel/Geminals/AP1roGGeminalCoefficients.hpp"#include "QCModel/Geminals/APIGGeminalCoefficients.hpp"#include "QCModel/Geminals/GeminalCoefficientsInterface.hpp"#include "QCModel/HF/GHF.hpp"#include "QCModel/HF/RHF.hpp"#include "QCModel/HF/StabilityMatrices/GHFStabilityMatrices.hpp"#include "QCModel/HF/StabilityMatrices/RHFStabilityMatrices.hpp"#include "QCModel/HF/StabilityMatrices/UHFStabilityMatrices.hpp"#include "QCModel/HF/UHF.hpp"#include "QuantumChemical/DoublySpinResolvedBase.hpp"#include "QuantumChemical/Spin.hpp"#include "QuantumChemical/SpinResolved.hpp"#include "QuantumChemical/SpinResolvedBase.hpp"#include "QuantumChemical/spinor_tags.hpp"#include "Utilities/CRTP.hpp"#include "Utilities/Eigen.hpp"#include "Utilities/aliases.hpp"#include "Utilities/complex.hpp"#include "Utilities/memory.hpp"#include "Utilities/miscellaneous.hpp"#include "Utilities/type_traits.hpp" 1.9.6