cuEST Methods

cuEST Methods

• Overlap
  • cuestOverlapCompute()
  • cuestOverlapComputeWorkspaceQuery()
  • cuestOverlapDerivativeCompute()
  • cuestOverlapDerivativeComputeWorkspaceQuery()
• Kinetic
  • cuestKineticCompute()
  • cuestKineticComputeWorkspaceQuery()
  • cuestKineticDerivativeCompute()
  • cuestKineticDerivativeComputeWorkspaceQuery()
• Potential
  • cuestPotentialCompute()
  • cuestPotentialComputeWorkspaceQuery()
  • cuestPotentialDerivativeCompute()
  • cuestPotentialDerivativeComputeWorkspaceQuery()
• Multipole
  • cuestMultipoleCompute()
  • cuestMultipoleComputeWorkspaceQuery()
  • cuestMultipoleDerivativeCompute()
  • cuestMultipoleDerivativeComputeWorkspaceQuery()
• Angular Momentum
  • cuestAngularMomentumCompute()
  • cuestAngularMomentumComputeWorkspaceQuery()
  • cuestAngularMomentumDerivativeCompute()
  • cuestAngularMomentumDerivativeComputeWorkspaceQuery()
• Nabla
  • cuestNablaCompute()
  • cuestNablaComputeWorkspaceQuery()
  • cuestNablaDerivativeCompute()
  • cuestNablaDerivativeComputeWorkspaceQuery()
• Coulomb
  • cuestDFCoulombCompute()
  • cuestDFCoulombComputeWorkspaceQuery()
• Exchange
  • cuestDFSymmetricExchangeCompute()
  • cuestDFSymmetricExchangeComputeWorkspaceQuery()
  • cuestDFNonsymmetricExchangeCompute()
  • cuestDFNonsymmetricExchangeComputeWorkspaceQuery()
• Unified Coulomb/Exchange Gradient
  • cuestDFSymmetricDerivativeCompute()
  • cuestDFSymmetricDerivativeComputeWorkspaceQuery()
• MO Integrals
  • cuestDFMOIntegralsCompute()
  • cuestDFMOIntegralsComputeWorkspaceQuery()
• Exchange/Correlation
  • Potential
  • Gradient
  • Advanced Functions
• Nonlocal Correlation
  • cuestNonlocalXCPotentialRKSCompute()
  • cuestNonlocalXCPotentialRKSComputeWorkspaceQuery()
  • cuestNonlocalXCPotentialUKSCompute()
  • cuestNonlocalXCPotentialUKSComputeWorkspaceQuery()
  • cuestNonlocalXCDerivativeRKSCompute()
  • cuestNonlocalXCDerivativeRKSComputeWorkspaceQuery()
  • cuestNonlocalXCDerivativeUKSCompute()
  • cuestNonlocalXCDerivativeUKSComputeWorkspaceQuery()
• Polarizable Continuum Models
  • cuestPCMPotentialCompute()
  • cuestPCMPotentialComputeWorkspaceQuery()
  • cuestPCMDerivativeCompute()
  • cuestPCMDerivativeComputeWorkspaceQuery()
  • cuestPCMRadiiDerivativeCompute()
  • cuestPCMRadiiDerivativeComputeWorkspaceQuery()
  • cuestPCMIntegrationGridCompute()
  • cuestPCMIntegrationGridComputeWorkspaceQuery()
  • cuestPCMIntegrationWeightCompute()
  • cuestPCMIntegrationWeightComputeWorkspaceQuery()
• Effective Core Potentials
  • cuestECPCompute()
  • cuestECPComputeWorkspaceQuery()
  • cuestECPDerivativeCompute()
  • cuestECPDerivativeComputeWorkspaceQuery()