cuEST Methods

cuEST Methods

• Overlap
  • cuestOverlapComputeWorkspaceQuery()
  • cuestOverlapCompute()
  • cuestOverlapDerivativeComputeWorkspaceQuery()
  • cuestOverlapDerivativeCompute()
• Kinetic
  • cuestKineticComputeWorkspaceQuery()
  • cuestKineticCompute()
  • cuestKineticDerivativeComputeWorkspaceQuery()
  • cuestKineticDerivativeCompute()
• Potential
  • cuestPotentialComputeWorkspaceQuery()
  • cuestPotentialCompute()
  • cuestPotentialDerivativeComputeWorkspaceQuery()
  • cuestPotentialDerivativeCompute()
• Coulomb
  • cuestDFCoulombComputeWorkspaceQuery()
  • cuestDFCoulombCompute()
• Exchange
  • cuestDFSymmetricExchangeComputeWorkspaceQuery()
  • cuestDFSymmetricExchangeCompute()
• Unified Coulomb/Exchange Gradient
  • cuestDFSymmetricDerivativeCompute()
  • cuestDFSymmetricDerivativeComputeWorkspaceQuery()
• Exchange/Correlation
  • XC Potential
  • XC Derivative
  • Advanced XC Functions
• Nonlocal Correlation
  • cuestNonlocalXCPotentialRKSCompute()
  • cuestNonlocalXCPotentialRKSComputeWorkspaceQuery()
  • cuestNonlocalXCPotentialUKSCompute()
  • cuestNonlocalXCPotentialUKSComputeWorkspaceQuery()
  • cuestNonlocalXCDerivativeRKSCompute()
  • cuestNonlocalXCDerivativeRKSComputeWorkspaceQuery()
  • cuestNonlocalXCDerivativeUKSCompute()
  • cuestNonlocalXCDerivativeUKSComputeWorkspaceQuery()
• Polarizable Continuum Models
  • cuestPCMPotentialCompute()
  • cuestPCMPotentialComputeWorkspaceQuery()
  • cuestPCMDerivativeCompute()
  • cuestPCMDerivativeComputeWorkspaceQuery()
• Effective Core Potential
  • cuestECPCompute()
  • cuestECPComputeWorkspaceQuery()
  • cuestECPDerivativeCompute()
  • cuestECPDerivativeComputeWorkspaceQuery()