Typedefs

group TypeDefs

Typedefs

typedef void *cuestPCMResults_t

Opaque handle representing the results returned by cuEST compute routines. See cuestPCMResultAttributes_t for attributes that may be queried from this handle.

typedef void *cuestHandle_t

Opaque handle representing the cuEST library context.

typedef void *cuestAOShell_t

Opaque handle representing a single atomic orbital (AO) Gaussian shell. See cuestAOShellAttributes_t for attributes that may be queried from this handle.

typedef void *cuestAOBasis_t

Opaque handle representing an atomic orbital (AO) basis set (group of AO shells). See cuestAOBasisAttributes_t for attributes that may be queried from this handle.

typedef void *cuestAOPairList_t

Opaque handle representing a pair list of atomic orbitals. No attributes may be queried from this handle at this time.

typedef void *cuestECPShell_t

Opaque handle representing a single ECP shell. See cuestECPShellAttributes_t for attributes that may be queried from this handle.

typedef void *cuestECPAtom_t

Opaque handle representing an ECP Atom (group of ECP shells). See cuestECPAtomAttributes_t for attributes that may be queried from this handle.

typedef void *cuestOEIntPlan_t

Opaque handle for a one-electron integral computation plan (e.g., overlap integrals, kinetic integrals). No attributes may be queried from this handle at this time.

typedef void *cuestECPIntPlan_t

Opaque handle for an effective core potential (ECP) integral computation plan. See cuestECPIntPlanAttributes_t for attributes that may be queried from this handle.

typedef void *cuestDFIntPlan_t

Opaque handle for a density-fitted integral computation plan (for DF/RI approaches). No attributes may be queried from this handle at this time.

typedef void *cuestAtomGrid_t

Opaque handle representing the radial and angular grid points centered at a single atom center. See cuestAtomGridAttributes_t for attributes that may be queried from this handle.

typedef void *cuestMolecularGrid_t

Opaque handle representing the DFT integration grid for a molecule. See cuestMolecularGridAttributes_t for attributes that may be queried from this handle.

typedef void *cuestXCIntPlan_t

Opaque handle for an XC integral computation plan (e.g. XC potential and gradients). See cuestXCIntPlanAttributes_t for attributes that may be queried from this handle.

typedef void *cuestPCMIntPlan_t

Opaque handle for a PCM integral computation plan (e.g. PCM potential and gradients). See cuestPCMIntPlanAttributes_t for attributes that may be queried from this handle.

typedef void *cuestHandleParameters_t

Opaque handle representing the parameters needed for cuEST library context creation. See cuestHandleParametersAttributes_t for configurable parameters and their default values.

typedef void *cuestAOShellParameters_t

Opaque handle representing the parameters needed for atomic orbital (AO) Gaussian shell creation. There are no configurable parameters for this handle at this time.

typedef void *cuestAOBasisParameters_t

Opaque handle representing the parameters needed for atomic orbital (AO) basis set (group of AO shells) creation. There are no configurable parameters for this handle at this time.

typedef void *cuestAOPairListParameters_t

Opaque handle representing the parameters needed for pair list creation.

typedef void *cuestECPShellParameters_t

Opaque handle representing the parameters needed for effective core potential (ECP) shell creation. There are no configurable parameters for this handle at this time.

typedef void *cuestECPAtomParameters_t

Opaque handle representing the parameters needed for effective core potential (ECP) atom set (group of ECP shells) creation. There are no configurable parameters for this handle at this time.

typedef void *cuestOEIntPlanParameters_t

Opaque handle representing the parameters needed for a one-electron integral computation plan (e.g., overlap integrals, kinetic integrals) creation. There are no configurable parameters for this handle at this time.

typedef void *cuestECPIntPlanParameters_t

Opaque handle representing the parameters needed for an effective core potential (ECP) integral computation plan creation. See cuestECPIntPlanParametersAttributes_t for configurable parameters and their default values.

typedef void *cuestECPComputeParameters_t

Opaque handle representing the parameters needed for an effective core potential (ECP) integral compute. There are no configurable parameters for this handle at this time.

typedef void *cuestECPDerivativeComputeParameters_t

Opaque handle representing the parameters needed for an effective core potential (ECP) integral derivative compute. There are no configurable parameters for this handle at this time.

typedef void *cuestDFIntPlanParameters_t

Opaque handle representing the parameters needed for a density-fitted integral computation plan (for DF/RI approaches) creation. See cuestDFIntPlanParametersAttributes_t for configurable parameters and their default values.

typedef void *cuestAtomGridParameters_t

Opaque handle representing the parameters needed for atomic grid plan creation. There are no configurable parameters for this handle at this time.

typedef void *cuestMolecularGridParameters_t

Opaque handle representing the parameters needed for molecular grid plan creation. There are no configurable parameters for this handle at this time.

typedef void *cuestXCIntPlanParameters_t

Opaque handle representing the parameters needed for an exchange-correlation integral computation plan creation. See cuestXCIntPlanParametersAttributes_t for configurable parameters and their default values.

typedef void *cuestOverlapComputeParameters_t

Opaque handle representing the parameters needed for overlap matrix computation. There are no configurable parameters for this handle at this time.

typedef void *cuestOverlapDerivativeComputeParameters_t

Opaque handle representing the parameters needed for overlap gradient computation. There are no configurable parameters for this handle at this time.

typedef void *cuestKineticComputeParameters_t

Opaque handle representing the parameters needed for kinetic matrix computation. There are no configurable parameters for this handle at this time.

typedef void *cuestKineticDerivativeComputeParameters_t

Opaque handle representing the parameters needed for kinetic gradient computation.

typedef void *cuestPotentialComputeParameters_t

Opaque handle representing the parameters needed for potential matrix computation. There are no configurable parameters for this handle at this time.

typedef void *cuestPotentialDerivativeComputeParameters_t

Opaque handle representing the parameters needed for potential gradient computation. There are no configurable parameters for this handle at this time.

typedef void *cuestDFCoulombComputeParameters_t

Opaque handle representing the parameters needed for density-fitted Coulomb matrix computation. There are no configurable parameters for this handle at this time.

typedef void *cuestDFSymmetricExchangeComputeParameters_t

Opaque handle representing the parameters needed for density-fitted symmetric exchange matrix computation. See cuestDFSymmetricExchangeComputeParametersAttributes_t for configurable parameters and their default values.

typedef void *cuestDFSymmetricDerivativeComputeParameters_t

Opaque handle representing the parameters needed for density-fitted gradient computation. See cuestDFSymmetricDerivativeComputeParametersAttributes_t for configurable parameters and their default values.

typedef void *cuestXCPotentialRKSComputeParameters_t

Opaque handle representing the parameters needed for XC RKS potential computation. There are no configurable parameters for this handle at this time.

typedef void *cuestXCPotentialUKSComputeParameters_t

Opaque handle representing the parameters needed for XC UKS potential computation.

typedef void *cuestXCDerivativeRKSComputeParameters_t

Opaque handle representing the parameters needed for XC RKS gradient computation. There are no configurable parameters for this handle at this time.

typedef void *cuestXCDerivativeUKSComputeParameters_t

Opaque handle representing the parameters needed for XC UKS gradient computation. There are no configurable parameters for this handle at this time.

typedef void *cuestNonlocalXCPotentialRKSComputeParameters_t

Opaque handle representing the parameters needed for nonlocal XC RKS potential computation. See cuestNonlocalXCPotentialRKSComputeParametersAttributes_t for configurable parameters and their default values.

typedef void *cuestNonlocalXCPotentialUKSComputeParameters_t

Opaque handle representing the parameters needed for nonlocal XC UKS potential computation. See cuestNonlocalXCPotentialUKSComputeParametersAttributes_t for configurable parameters and their default values.

typedef void *cuestNonlocalXCDerivativeRKSComputeParameters_t

Opaque handle representing the parameters needed for nonlocal XC RKS gradient computation. See cuestNonlocalXCDerivativeRKSComputeParametersAttributes_t for configurable parameters and their default values.

typedef void *cuestNonlocalXCDerivativeUKSComputeParameters_t

Opaque handle representing the parameters needed for nonlocal XC UKS gradient computation. See cuestNonlocalXCDerivativeUKSComputeParametersAttributes_t for configurable parameters and their default values.

typedef void *cuestXCDensityComputeParameters_t

Opaque handle representing the parameters needed for XC density computation. There are no configurable parameters for this handle at this time.

typedef void *cuestXCPotentialComputeParameters_t

Opaque handle representing the parameters needed for XC potential computation. There are no configurable parameters for this handle at this time.

typedef void *cuestXCDerivativeComputeParameters_t

Opaque handle representing the parameters needed for XC derivative computation. There are no configurable parameters for this handle at this time.

typedef void *cuestXCGridDerivativeComputeParameters_t

Opaque handle representing the parameters needed for XC grid derivative computation. There are no configurable parameters for this handle at this time.

typedef void *cuestXCIntegrationGridComputeParameters_t

Opaque handle representing the parameters needed for XC integration grid computation. There are no configurable parameters for this handle at this time.

typedef void *cuestXCIntegrationWeightComputeParameters_t

Opaque handle representing the parameters needed for XC integration weight computation. There are no configurable parameters for this handle at this time.

typedef void *cuestPCMIntPlanParameters_t

Opaque handle representing the parameters needed for PCM potential and gradient computation. See cuestPCMIntPlanParametersAttributes_t configurable parameters and their default values.

typedef void *cuestPCMPotentialComputeParameters_t

Opaque handle representing the parameters needed for PCM potential computation. See cuestPCMPotentialComputeParametersAttributes_t configurable parameters and their default values.

typedef void *cuestPCMDerivativeComputeParameters_t

Opaque handle representing the parameters needed for PCM derivative computation. See cuestPCMDerivativeComputeParametersAttributes_t configurable parameters and their default values.