Enums#

group Enums

Enums

enum cuestResultsType_t#

Provides unique identifiers for each of the opaque handles to result structures.

Values:

enumerator CUEST_PCM_RESULTS#

Alias for cuestPCMResults_t.

enum cuestPCMResultAttributes_t#

List of attributes that may be queried from a cuEST PCM result object.

For each attribute, the expected return type is given:

  • CUEST_PCMRESULT_PCM_DIELECTRIC_ENERGY : double

  • CUEST_PCMRESULT_CONVERGED_RESIDUAL : double

  • CUEST_PCMRESULT_NUM_ITERATIONS_TAKEN : uint64_t

  • CUEST_PCMRESULT_CONVERGED : int32_t

Values:

enumerator CUEST_PCMRESULT_PCM_DIELECTRIC_ENERGY#

PCM dielectric energy.

enumerator CUEST_PCMRESULT_CONVERGED_RESIDUAL#

Maximum absolute value of the residual at the last iteration.

enumerator CUEST_PCMRESULT_NUM_ITERATIONS_TAKEN#

Number of iterations taken to converge to the converged residual.

enumerator CUEST_PCMRESULT_CONVERGED#

Whether the PCM charges converged.

enum cuestStatus_t#

Enum containing all possible cuEST API return status codes.

Most API functions return one of these values to indicate error or success state.

Values:

enumerator CUEST_STATUS_SUCCESS#

Success: Operation completed with no error.

enumerator CUEST_STATUS_EXCEPTION#

An exception was thrown during the operation.

enumerator CUEST_STATUS_NULL_POINTER#

One or more required input pointers were NULL.

enumerator CUEST_STATUS_INVALID_ARGUMENT#

One or more arguments were invalid (e.g., out-of-range, zero-length)

enumerator CUEST_STATUS_INVALID_SIZE#

Input buffer/argument size did not match expected size.

enumerator CUEST_STATUS_INVALID_TYPE#

The specified cuEST type does not exist.

enumerator CUEST_STATUS_INVALID_PARAMETER#

The parameter being queried/set is invalid.

enumerator CUEST_STATUS_INVALID_ATTRIBUTE#

The attribute being queried is invalid.

enumerator CUEST_STATUS_INVALID_HANDLE#

The cuEST handle passed to the function is invalid.

enumerator CUEST_STATUS_UNKNOWN_ERROR#

Unspecified error: unknown or unexpected condition.

enumerator CUEST_STATUS_UNSUPPORTED_ARGUMENT#

One or more arguments are not supported by cuEST.

enumerator CUEST_STATUS_UNSUPPORTED_ARCHITECTURE#

The device architecture is not supported by cuEST.

enum cuestType_t#

Enum that provides unique identifiers for each of the opaque handles.

Values:

enumerator CUEST_HANDLE#

Alias for cuestHandle_t.

enumerator CUEST_AOSHELL#

Alias for cuestAOShell_t.

enumerator CUEST_AOBASIS#

Alias for cuestAOBasis_t.

enumerator CUEST_AOPAIRLIST#

Alias for cuestAOPairList_t.

enumerator CUEST_OEINTPLAN#

Alias for cuestOEIntPlan_t.

enumerator CUEST_DFINTPLAN#

Alias for cuestDFIntPlan_t.

enumerator CUEST_ATOMGRID#

Alias for cuestAtomGrid_t.

enumerator CUEST_MOLECULARGRID#

Alias for cuestMolecularGrid_t.

enumerator CUEST_XCINTPLAN#

Alias for cuestXCIntPlan_t.

enumerator CUEST_PCMINTPLAN#

Alias for cuestPCMIntPlan_t.

enumerator CUEST_ECPSHELL#

Alias for cuestECPShell_t.

enumerator CUEST_ECPATOM#

Alias for cuestECPAtom_t.

enumerator CUEST_ECPINTPLAN#

Alias for cuestECPIntPlan_t.

enum cuestHandleAttributes_t#

List of attributes that may be queried from a cuEST handle object.

For each attribute, the expected return type is given:

  • CUEST_HANDLE_NONE : uint64_t

Values:

enumerator CUEST_HANDLE_NONE#

Reserved for future use.

enum cuestAOShellAttributes_t#

List of attributes that may be queried from an AO shell object.

For each attribute, the expected return type is given:

  • CUEST_AOSHELL_IS_PURE : int32_t

  • CUEST_AOSHELL_L : uint64_t

  • CUEST_AOSHELL_NUM_PRIMITIVE : uint64_t

  • CUEST_AOSHELL_NUM_AO : uint64_t

  • CUEST_AOSHELL_NUM_PURE : uint64_t

  • CUEST_AOSHELL_NUM_CART : uint64_t

Values:

enumerator CUEST_AOSHELL_IS_PURE#

Whether shell uses pure (spherical) functions (nonzero if true)

enumerator CUEST_AOSHELL_L#

Angular momentum quantum number (L)

enumerator CUEST_AOSHELL_NUM_PRIMITIVE#

Number of primitive Gaussians.

enumerator CUEST_AOSHELL_NUM_AO#

Number of basis functions (AOs, either pure or cartesian as set)

enumerator CUEST_AOSHELL_NUM_PURE#

Number of pure (spherical) AOs.

enumerator CUEST_AOSHELL_NUM_CART#

Number of cartesian AOs.

enum cuestAOBasisAttributes_t#

Enumerates properties that can be queried from an AO basis set object.

For each attribute, the expected type is:

  • CUEST_AOBASIS_IS_PURE : int32_t

  • CUEST_AOBASIS_IS_CART : int32_t

  • CUEST_AOBASIS_IS_MIXED : int32_t

  • CUEST_AOBASIS_NUM_ATOM : uint64_t

  • CUEST_AOBASIS_NUM_SHELL : uint64_t

  • CUEST_AOBASIS_NUM_AO : uint64_t

  • CUEST_AOBASIS_NUM_CART : uint64_t

  • CUEST_AOBASIS_NUM_PRIMITIVE : uint64_t

  • CUEST_AOBASIS_MAX_L : uint64_t

Values:

enumerator CUEST_AOBASIS_IS_PURE#

Nonzero if all shells are pure (spherical), zero otherwise.

enumerator CUEST_AOBASIS_IS_CART#

Nonzero if all shells are cartesian, zero otherwise.

enumerator CUEST_AOBASIS_IS_MIXED#

Nonzero if shells are mixed spherical/cartesian, zero otherwise.

enumerator CUEST_AOBASIS_NUM_ATOM#

Number of basis function centers.

enumerator CUEST_AOBASIS_NUM_SHELL#

Total number of AO shells.

enumerator CUEST_AOBASIS_NUM_AO#

Total number of basis functions (AOs)

enumerator CUEST_AOBASIS_NUM_CART#

Total number of Cartesian basis functions.

enumerator CUEST_AOBASIS_NUM_PRIMITIVE#

Total number of Gaussian primitives.

enumerator CUEST_AOBASIS_MAX_L#

Maximum angular momentum (L) among shells.

enum cuestAOPairListAttributes_t#

List of attributes that may be queried from a cuEST AO pair list object.

For each attribute, the expected return type is given:

  • CUEST_AOPAIRLIST_NONE : uint64_t

Values:

enumerator CUEST_AOPAIRLIST_NONE#

Reserved for future use.

enum cuestECPShellAttributes_t#

List of attributes that may be queried from an ECP shell object.

For each attribute, the expected return type is given:

  • CUEST_ECPSHELL_L : uint64_t

  • CUEST_ECPSHELL_NUM_PRIMITIVE : uint64_t

Values:

enumerator CUEST_ECPSHELL_L#

Angular momentum quantum number (L)

enumerator CUEST_ECPSHELL_NUM_PRIMITIVE#

Number of primitives.

enum cuestECPAtomAttributes_t#

List of attributes that may be queried from an ECP atom object.

For each attribute, the expected return type is given:

  • CUEST_ECPATOM_MAX_L : uint64_t

  • CUEST_ECPATOM_NUM_ELECTRON : uint64_t

Values:

enumerator CUEST_ECPATOM_MAX_L#

Max angular momentum quantum number (L)

enumerator CUEST_ECPATOM_NUM_ELECTRON#

Number of electrons.

enum cuestOEIntPlanAttributes_t#

List of attributes that may be queried from a cuEST one-electron integral plan object.

For each attribute, the expected return type is given:

  • CUEST_OEINTPLAN_NONE : uint64_t

Values:

enumerator CUEST_OEINTPLAN_NONE#

Reserved for future use.

enum cuestECPIntPlanAttributes_t#

List of attributes that may be queried from a cuEST effective core potential (ECP) integral plan object.

For each attribute, the expected return type is given:

  • CUEST_ECPINTPLAN_NUM_ACTIVE_ATOM : uint64_t

  • CUEST_ECPINTPLAN_NUM_ELECTRON : uint64_t

  • CUEST_ECPINTPLAN_MAX_L : uint64_t

  • CUEST_ECPINTPLAN_NUM_RADIAL_POINT : uint64_t

  • CUEST_ECPINTPLAN_NUM_SPHERICAL_POINT : uint64_t

  • CUEST_ECPINTPLAN_NUM_POINT : uint64_t

Values:

enumerator CUEST_ECPINTPLAN_NUM_ACTIVE_ATOM#

Number of ECP active atoms.

enumerator CUEST_ECPINTPLAN_NUM_ELECTRON#

Number of electrons modeled by ECPs.

enumerator CUEST_ECPINTPLAN_MAX_L#

Max angular momentum in ECP basis.

enumerator CUEST_ECPINTPLAN_NUM_RADIAL_POINT#

Number of radial grid points.

enumerator CUEST_ECPINTPLAN_NUM_SPHERICAL_POINT#

Number of angular grid points.

enumerator CUEST_ECPINTPLAN_NUM_POINT#

Number of grid points.

enum cuestDFIntPlanAttributes_t#

List of attributes that may be queried from a cuEST DF integral plan object.

For each attribute, the expected return type is given:

  • CUEST_DFINTPLAN_NONE : uint64_t

Values:

enumerator CUEST_DFINTPLAN_NONE#

Reserved for future use.

enum cuestAtomGridAttributes_t#

List of attributes that may be queried from a cuEST atom grid object.

For each attribute, the expected return type is given:

  • CUEST_ATOMGRID_NUM_POINT : uint64_t

  • CUEST_ATOMGRID_NUM_RADIAL_POINT : uint64_t

  • CUEST_ATOMGRID_MAX_ANGULAR_POINT : uint64_t

Values:

enumerator CUEST_ATOMGRID_NUM_POINT#

Total number of grid points.

enumerator CUEST_ATOMGRID_NUM_RADIAL_POINT#

Number of radial points.

enumerator CUEST_ATOMGRID_MAX_ANGULAR_POINT#

Maxiumum number of angular points.

enum cuestMolecularGridAttributes_t#

List of attributes that may be queried from a cuEST molecular grid object.

For each attribute, the expected return type is given:

  • CUEST_MOLECULARGRID_NUM_ATOM : uint64_t

  • CUEST_MOLECULARGRID_NUM_POINT : uint64_t

  • CUEST_MOLECULARGRID_MAX_POINT : uint64_t

  • CUEST_MOLECULARGRID_NUM_RADIAL_POINT : uint64_t

  • CUEST_MOLECULARGRID_MAX_RADIAL_POINT : uint64_t

  • CUEST_MOLECULARGRID_MAX_ANGULAR_POINT : uint64_t

Values:

enumerator CUEST_MOLECULARGRID_NUM_ATOM#

Number of atoms centers in the grid definition.

enumerator CUEST_MOLECULARGRID_NUM_POINT#

Total number of grid points.

enumerator CUEST_MOLECULARGRID_MAX_POINT#

Maximum number of points for any atom.

enumerator CUEST_MOLECULARGRID_NUM_RADIAL_POINT#

Total number of radial points.

enumerator CUEST_MOLECULARGRID_MAX_RADIAL_POINT#

Maximum number of radial points for any atom.

enumerator CUEST_MOLECULARGRID_MAX_ANGULAR_POINT#

Maximum number of angular points for any radial point.

enum cuestXCIntPlanAttributes_t#

List of attributes that may be queried from a cuEST XC integral plan object.

Note that queries involving char* attributes return a pointer to a string that must be freed by the caller, using C’s native free(), after use.

For each attribute, the expected return type is given:

  • CUEST_XCINTPLAN_EXCHANGE_SCALE : double

  • CUEST_XCINTPLAN_LRC_EXCHANGE_SCALE : double

  • CUEST_XCINTPLAN_LRC_OMEGA : double

  • CUEST_XCINTPLAN_VV10_SCALE : double

  • CUEST_XCINTPLAN_VV10_C : double

  • CUEST_XCINTPLAN_VV10_B : double

  • CUEST_XCINTPLAN_IS_HYBRID : int32_t

  • CUEST_XCINTPLAN_IS_LRC_HYBRID : int32_t

  • CUEST_XCINTPLAN_IS_VV10 : int32_t

  • CUEST_XCINTPLAN_ENGINE_DESCRIPTION : char*

  • CUEST_XCINTPLAN_ENGINE_CITATION : char*

  • CUEST_XCINTPLAN_FUNCTIONAL_CITATION : char*

  • CUEST_XCINTPLAN_FUNCTIONAL_DESCRIPTION : char*

Values:

enumerator CUEST_XCINTPLAN_EXCHANGE_SCALE#

Scaling factor for HF (exact) exchange.

enumerator CUEST_XCINTPLAN_LRC_EXCHANGE_SCALE#

Scaling factor for LRC HF exchange.

enumerator CUEST_XCINTPLAN_LRC_OMEGA#

Omega for LRC-containing functionals.

enumerator CUEST_XCINTPLAN_VV10_SCALE#

VV10 scaling factor for non-local correlation.

enumerator CUEST_XCINTPLAN_VV10_C#

VV10 C factor.

enumerator CUEST_XCINTPLAN_VV10_B#

VV10 b factor.

enumerator CUEST_XCINTPLAN_IS_HYBRID#

Is the functional hybrid (contains HF exchange)?

enumerator CUEST_XCINTPLAN_IS_LRC_HYBRID#

Is the functional LRC (contains LRC exchange)?

enumerator CUEST_XCINTPLAN_IS_VV10#

Does the functional contain non-local VV10 correlation?

enumerator CUEST_XCINTPLAN_ENGINE_DESCRIPTION#

Description of the XC evaluation engine.

enumerator CUEST_XCINTPLAN_ENGINE_CITATION#

Citation(s) for the XC evaluation engine.

enumerator CUEST_XCINTPLAN_FUNCTIONAL_CITATION#

Citation(s) for the functional.

enumerator CUEST_XCINTPLAN_FUNCTIONAL_DESCRIPTION#

Description of the functional.

enum cuestPCMIntPlanAttributes_t#

List of attributes that may be queried from a cuEST PCM integral plan object.

For each attribute, the expected return type is given:

  • CUEST_PCMINTPLAN_NUM_POINT : uint64_t

  • CUEST_PCMINTPLAN_NUM_ACTIVE_POINT : uint64_t

Values:

enumerator CUEST_PCMINTPLAN_NUM_POINT#

Total number of surface points.

enumerator CUEST_PCMINTPLAN_NUM_ACTIVE_POINT#

Total number of active surface points, i.e. those not screened out by the iSWIG switching function.

enum cuestParametersType_t#

Provides unique identifiers for each of the opaque handles to parameter structures.

Values:

enumerator CUEST_HANDLE_PARAMETERS#

Alias for cuestHandleParameters_t.

enumerator CUEST_AOSHELL_PARAMETERS#

Alias for cuestAOShellParameters_t.

enumerator CUEST_AOBASIS_PARAMETERS#

Alias for cuestAOBasisParameters_t.

enumerator CUEST_AOPAIRLIST_PARAMETERS#

Alias for cuestAOPairListParameters_t.

enumerator CUEST_OEINTPLAN_PARAMETERS#

Alias for cuestOEIntPlanParameters_t.

enumerator CUEST_DFINTPLAN_PARAMETERS#

Alias for cuestDFIntPlanParameters_t.

enumerator CUEST_ATOMGRID_PARAMETERS#

Alias for cuestAtomGridParameters_t.

enumerator CUEST_MOLECULARGRID_PARAMETERS#

Alias for cuestMolecularGridParameters_t.

enumerator CUEST_XCINTPLAN_PARAMETERS#

Alias for cuestXCIntPlanParameters_t.

enumerator CUEST_OVERLAPCOMPUTE_PARAMETERS#

Alias for cuestOverlapComputeParameters_t.

enumerator CUEST_OVERLAPDERIVATIVECOMPUTE_PARAMETERS#

Alias for cuestOverlapDerivativeComputeParameters_t.

enumerator CUEST_KINETICCOMPUTE_PARAMETERS#

Alias for cuestKineticComputeParameters_t.

enumerator CUEST_KINETICDERIVATIVECOMPUTE_PARAMETERS#

Alias for cuestKineticDerivativeComputeParameters_t.

enumerator CUEST_POTENTIALCOMPUTE_PARAMETERS#

Alias for cuestPotentialComputeParameters_t.

enumerator CUEST_POTENTIALDERIVATIVECOMPUTE_PARAMETERS#

Alias for cuestPotentialDerivativeComputeParameters_t.

enumerator CUEST_DFCOULOMBCOMPUTE_PARAMETERS#

Alias for cuestDFCoulombComputeParameters_t.

enumerator CUEST_DFSYMMETRICEXCHANGECOMPUTE_PARAMETERS#

Alias for cuestDFSymmetricExchangeComputeParameters_t.

enumerator CUEST_DFSYMMETRICDERIVATIVECOMPUTE_PARAMETERS#

Alias for cuestDFSymmetricDerivativeComputeParameters_t.

enumerator CUEST_XCPOTENTIALRKSCOMPUTE_PARAMETERS#

Alias for cuestXCPotentialRKSComputeParameters_t.

enumerator CUEST_XCPOTENTIALUKSCOMPUTE_PARAMETERS#

Alias for cuestXCPotentialUKSComputeParameters_t.

enumerator CUEST_XCDERIVATIVERKSCOMPUTE_PARAMETERS#

Alias for cuestXCDerivativeRKSComputeParameters_t.

enumerator CUEST_XCDERIVATIVEUKSCOMPUTE_PARAMETERS#

Alias for cuestXCDerivativeUKSComputeParameters_t.

enumerator CUEST_NONLOCALXCPOTENTIALRKSCOMPUTE_PARAMETERS#

Alias for cuestNonlocalXCPotentialRKSComputeParameters_t.

enumerator CUEST_NONLOCALXCPOTENTIALUKSCOMPUTE_PARAMETERS#

Alias for cuestNonlocalXCPotentialUKSComputeParameters_t.

enumerator CUEST_NONLOCALXCDERIVATIVERKSCOMPUTE_PARAMETERS#

Alias for cuestNonlocalXCDerivativeRKSComputeParameters_t.

enumerator CUEST_NONLOCALXCDERIVATIVEUKSCOMPUTE_PARAMETERS#

Alias for cuestNonlocalXCDerivativeUKSComputeParameters_t.

enumerator CUEST_XCDENSITYCOMPUTE_PARAMETERS#

Alias for cuestXCDensityComputeParameters_t.

enumerator CUEST_XCPOTENTIALCOMPUTE_PARAMETERS#

Alias for cuestXCPotentialComputeParameters_t.

enumerator CUEST_XCDERIVATIVECOMPUTE_PARAMETERS#

Alias for cuestXCDerivativeComputeParameters_t.

enumerator CUEST_XCGRIDDERIVATIVECOMPUTE_PARAMETERS#

Alias for cuestXCGridDerivativeComputeParameters_t.

enumerator CUEST_XCINTEGRATIONGRIDCOMPUTE_PARAMETERS#

Alias for cuestXCIntegrationGridComputeParameters_t.

enumerator CUEST_XCINTEGRATIONWEIGHTCOMPUTE_PARAMETERS#

Alias for cuestXCIntegrationWeightComputeParameters_t.

enumerator CUEST_PCMINTPLAN_PARAMETERS#

Alias for cuestPCMIntPlanParameters_t.

enumerator CUEST_PCMPOTENTIALCOMPUTE_PARAMETERS#

Alias for cuestPCMPotentialComputeParameters_t.

enumerator CUEST_PCMDERIVATIVECOMPUTE_PARAMETERS#

Alias for cuestPCMDerivativeComputeParameters_t.

enumerator CUEST_ECPSHELL_PARAMETERS#

Alias for cuestECPShellParameters_t.

enumerator CUEST_ECPATOM_PARAMETERS#

Alias for cuestECPAtomParameters_t.

enumerator CUEST_ECPINTPLAN_PARAMETERS#

Alias for cuestECPIntPlanParameters_t.

enumerator CUEST_ECPCOMPUTE_PARAMETERS#

Alias for cuestECPComputeParameters_t.

enumerator CUEST_ECPDERIVATIVECOMPUTE_PARAMETERS#

Alias for cuestECPDerivativeComputeParameters_t.

enum cuestHandleParametersAttributes_t#

Enumerates configurable/queryable attributes in the parameter structure.

Types expected for each attribute:

  • CUEST_HANDLE_PARAMETERS_CUDASTREAM : cudaStream_t (may be NULL)

  • CUEST_HANDLE_PARAMETERS_CUBLAS : cublasHandle_t (may be NULL)

  • CUEST_HANDLE_PARAMETERS_CUSOLVER : cusolverDnHandle_t (may be NULL)

  • CUEST_HANDLE_PARAMETERS_MAX_GAUSS_HERMITE : uint64_t

  • CUEST_HANDLE_PARAMETERS_MAX_L_SOLID_HARMONIC : uint64_t

  • CUEST_HANDLE_PARAMETERS_MAX_RYS : uint64_t

  • CUEST_HANDLE_PARAMETERS_RYS_SCHEME : cuestHandleParametersRysScheme_t (enum)

Values:

enumerator CUEST_HANDLE_PARAMETERS_CUDASTREAM#

CUDA stream handle. NULL value allocates a CUDA stream internally. Default: NULL.

enumerator CUEST_HANDLE_PARAMETERS_CUBLAS#

cuBLAS handle. NULL value allocates a cuBLAS handle internally. Default: NULL.

enumerator CUEST_HANDLE_PARAMETERS_CUSOLVER#

cuSolver handle. NULL value allocates a cuSolver handle internally. Default: NULL.

enumerator CUEST_HANDLE_PARAMETERS_MAX_GAUSS_HERMITE#

Maximum number of quadrature points. Default: 20.

enumerator CUEST_HANDLE_PARAMETERS_MAX_L_SOLID_HARMONIC#

Highest angular momentum for solid harmonics. Default: 10.

enumerator CUEST_HANDLE_PARAMETERS_MAX_RYS#

Maximum number of Rys points. (0 specifies the largest available). Default: 0.

enumerator CUEST_HANDLE_PARAMETERS_RYS_SCHEME#

Specifies which scheme should be used to build the Rys quadrature table. Default: CUEST_HANDLE_PARAMETERS_RYS_SCHEME_06_21_2025.

enum cuestHandleParametersRysScheme_t#

Specifies which Rys quadrature scheme to use for table construction.

Values:

enumerator CUEST_HANDLE_PARAMETERS_RYS_SCHEME_06_21_2025#
enum cuestMathMode_t#

Specifies what math mode should be used.

Values:

enumerator CUEST_DEFAULT_MATH_MODE#

Default math mode. Math mode is heuristically chosen on a per-function basis for maximum efficiency.

enumerator CUEST_NATIVE_FP64_MATH_MODE#

Native FP64 compute is used everywhere.

enum cuestAOShellParametersAttributes_t#

Properties supported for AO shell parameters.

  • CUEST_AOSHELL_PARAMETERS_NONE : uint64_t

Values:

enumerator CUEST_AOSHELL_PARAMETERS_NONE#

Reserved for future use.

enum cuestAOBasisParametersAttributes_t#

Properties supported for AO basis parameters.

  • CUEST_AOBASIS_PARAMETERS_NONE : uint64_t

Values:

enumerator CUEST_AOBASIS_PARAMETERS_NONE#

Reserved for future use.

enum cuestAOPairListParametersAttributes_t#

Properties supported for AO pair list parameters.

  • CUEST_AOPAIRLIST_PARAMETERS_NONE : uint64_t

Values:

enumerator CUEST_AOPAIRLIST_PARAMETERS_NONE#

Reserved for future use.

enum cuestECPShellParametersAttributes_t#

Properties supported for ECP shell parameters.

  • CUEST_ECPSHELL_PARAMETERS_NONE : uint64_t

Values:

enumerator CUEST_ECPSHELL_PARAMETERS_NONE#

Reserved for future use.

enum cuestECPAtomParametersAttributes_t#

Properties supported for ECP Atom parameters.

  • CUEST_ECPATOM_PARAMETERS_NONE : uint64_t

Values:

enumerator CUEST_ECPATOM_PARAMETERS_NONE#

Reserved for future use.

enum cuestOEIntPlanParametersAttributes_t#

Properties supported for one-electron integral plan parameters.

  • CUEST_OEINTPLAN_PARAMETERS_NONE : uint64_t

Values:

enumerator CUEST_OEINTPLAN_PARAMETERS_NONE#

Reserved for future use.

enum cuestECPIntPlanParametersAttributes_t#

Properties supported for effective core potential (ECP) integral plan parameters.

  • CUEST_ECPINTPLAN_PARAMETERS_THRESHOLD_COLLOCATION : double

  • CUEST_ECPINTPLAN_PARAMETERS_ECP_CUTOFF : double

  • CUEST_ECPINTPLAN_PARAMETERS_R0 : double

  • CUEST_ECPINTPLAN_PARAMETERS_MULTIPLIER : double

  • CUEST_ECPINTPLAN_PARAMETERS_RADIAL_NUM_POINT : uint64_t

  • CUEST_ECPINTPLAN_PARAMETERS_SPHERICAL_NUM_POINT : uint64_t

Values:

enumerator CUEST_ECPINTPLAN_PARAMETERS_THRESHOLD_COLLOCATION#

Grid collocation threshold. Default: 1.0e-18.

enumerator CUEST_ECPINTPLAN_PARAMETERS_ECP_CUTOFF#

Grid cutoff. Default: 1.0e-14.

enumerator CUEST_ECPINTPLAN_PARAMETERS_R0#

Grid R0. Default: 6.0.

enumerator CUEST_ECPINTPLAN_PARAMETERS_MULTIPLIER#

Grid multiplier. Default: 1.1.

enumerator CUEST_ECPINTPLAN_PARAMETERS_RADIAL_NUM_POINT#

Number radial grid points. Default: 80.

enumerator CUEST_ECPINTPLAN_PARAMETERS_SPHERICAL_NUM_POINT#

Number spherical grid points. Default: 302.

enum cuestECPComputeParametersAttributes_t#

Properties supported for effective core potential (ECP) integral compute parameters.

  • CUEST_ECPCOMPUTE_PARAMETERS_NONE : uint64_t

Values:

enumerator CUEST_ECPCOMPUTE_PARAMETERS_NONE#

Reserved for future use.

enum cuestECPDerivativeComputeParametersAttributes_t#

Properties supported for effective core potential (ECP) integral derivative compute parameters.

  • CUEST_ECPDERIVATIVECOMPUTE_PARAMETERS_NONE : uint64_t

Values:

enumerator CUEST_ECPDERIVATIVECOMPUTE_PARAMETERS_NONE#

Reserved for future use.

enum cuestDFIntPlanParametersAttributes_t#

Properties supported for DF integral plan parameters.

  • CUEST_DFINTPLAN_PARAMETERS_FITTING_CUTOFF : double

  • CUEST_DFINTPLAN_PARAMETERS_FITTING_RELATIVE_CONDITIONING : int32_t

  • CUEST_DFINTPLAN_PARAMETERS_EXCHANGE_FRACTION : double

  • CUEST_DFINTPLAN_PARAMETERS_FITTING_ALGORITHM : cuestDFIntPlanParametersFittingAlgorithm_t

Values:

enumerator CUEST_DFINTPLAN_PARAMETERS_FITTING_CUTOFF#

Value below which metric eigenvalues are discarded during fitting. Default: 1.0e-12.

enumerator CUEST_DFINTPLAN_PARAMETERS_FITTING_RELATIVE_CONDITIONING#

Should the fitting cutoff be determined in a relative or absolute sense? 0 is absolute. non-zero is relative. Default: 1.

enumerator CUEST_DFINTPLAN_PARAMETERS_EXCHANGE_FRACTION#

Fraction of HF exchange: respected in DF exchange and DF derivative compute routines. Default: 1.0.

enumerator CUEST_DFINTPLAN_PARAMETERS_FITTING_ALGORITHM#

Algorithm to use when inverting the DF metric. Default: CUEST_DFINTPLAN_PARAMETERS_FITTING_ALGORITHM_QR.

enum cuestDFIntPlanParametersFittingAlgorithm_t#

Specifies how the DF metric should be inverted.

Values:

enumerator CUEST_DFINTPLAN_PARAMETERS_FITTING_ALGORITHM_QR#

Use a QR-based metric inverse.

enumerator CUEST_DFINTPLAN_PARAMETERS_FITTING_ALGORITHM_MATRIXPOWER#

Use a conditioned matrix power.

enum cuestAtomGridParametersAttributes_t#

Properties supported for atom grid parameters.

  • CUEST_ATOMGRID_PARAMETERS_NONE : uint64_t

Values:

enumerator CUEST_ATOMGRID_PARAMETERS_NONE#

Reserved for future use.

enum cuestMolecularGridParametersAttributes_t#

Properties supported for molecular grid parameters.

  • CUEST_MOLECULARGRID_PARAMETERS_NONE : uint64_t

Values:

enumerator CUEST_MOLECULARGRID_PARAMETERS_NONE#

Reserved for future use.

enum cuestXCIntPlanParametersAttributes_t#

Properties supported for exchange-correlation integral plan parameters.

  • CUEST_XCINTPLAN_PARAMETERS_THRESHOLD_COLLOCATION : double

  • CUEST_XCINTPLAN_PARAMETERS_DERIVATIVE_LEVEL : int32_t

  • CUEST_XCINTPLAN_PARAMETERS_NUM_THREADS : int32_t

Values:

enumerator CUEST_XCINTPLAN_PARAMETERS_THRESHOLD_COLLOCATION#

XC collocation threshold. Default: 1.0e-18.

enumerator CUEST_XCINTPLAN_PARAMETERS_DERIVATIVE_LEVEL#

Maximum derivative level supported. Default: 1.

enumerator CUEST_XCINTPLAN_PARAMETERS_NUM_THREADS#

How many CPU threads to use when computing Vxc. Default: 12.

enum cuestXCIntPlanParametersFunctional_t#

Specifies which XC functional should be used.

Values:

enumerator CUEST_XCINTPLAN_PARAMETERS_FUNCTIONAL_HF#
enumerator CUEST_XCINTPLAN_PARAMETERS_FUNCTIONAL_B3LYP1#
enumerator CUEST_XCINTPLAN_PARAMETERS_FUNCTIONAL_B3LYP5#
enumerator CUEST_XCINTPLAN_PARAMETERS_FUNCTIONAL_B97#
enumerator CUEST_XCINTPLAN_PARAMETERS_FUNCTIONAL_BLYP#
enumerator CUEST_XCINTPLAN_PARAMETERS_FUNCTIONAL_M06L#
enumerator CUEST_XCINTPLAN_PARAMETERS_FUNCTIONAL_PBE#
enumerator CUEST_XCINTPLAN_PARAMETERS_FUNCTIONAL_PBE0#
enumerator CUEST_XCINTPLAN_PARAMETERS_FUNCTIONAL_R2SCAN#
enumerator CUEST_XCINTPLAN_PARAMETERS_FUNCTIONAL_SVWN5#
enumerator CUEST_XCINTPLAN_PARAMETERS_FUNCTIONAL_B97MV#
enum cuestOverlapComputeParametersAttributes_t#

Properties supported for overlap compute parameters.

  • CUEST_OVERLAPCOMPUTE_PARAMETERS_NONE : uint64_t

Values:

enumerator CUEST_OVERLAPCOMPUTE_PARAMETERS_NONE#

Reserved for future use.

enum cuestOverlapDerivativeComputeParametersAttributes_t#

Properties supported for overlap derivative compute parameters.

  • CUEST_OVERLAPDERIVATIVECOMPUTE_PARAMETERS_NONE : uint64_t

Values:

enumerator CUEST_OVERLAPDERIVATIVECOMPUTE_PARAMETERS_NONE#

Reserved for future use.

enum cuestKineticComputeParametersAttributes_t#

Properties supported for kinetic compute parameters.

  • CUEST_KINETICCOMPUTE_PARAMETERS_NONE : uint64_t

Values:

enumerator CUEST_KINETICCOMPUTE_PARAMETERS_NONE#

Reserved for future use.

enum cuestKineticDerivativeComputeParametersAttributes_t#

Properties supported for kinetic derivative compute parameters.

  • CUEST_KINETICDERIVATIVECOMPUTE_PARAMETERS_NONE : uint64_t

Values:

enumerator CUEST_KINETICDERIVATIVECOMPUTE_PARAMETERS_NONE#

Reserved for future use.

enum cuestPotentialComputeParametersAttributes_t#

Properties supported for potential compute parameters.

  • CUEST_POTENTIALCOMPUTE_PARAMETERS_NONE : uint64_t

Values:

enumerator CUEST_POTENTIALCOMPUTE_PARAMETERS_NONE#

Reserved for future use.

enum cuestPotentialDerivativeComputeParametersAttributes_t#

Properties supported for potential derivative compute parameters.

  • CUEST_POTENTIALDERIVATIVECOMPUTE_PARAMETERS_NONE : uint64_t

Values:

enumerator CUEST_POTENTIALDERIVATIVECOMPUTE_PARAMETERS_NONE#

Reserved for future use.

enum cuestDFCoulombComputeParametersAttributes_t#

Properties supported for DF Coulomb compute parameters.

  • CUEST_DFCOULOMBCOMPUTE_PARAMETERS_NONE : uint64_t

Values:

enumerator CUEST_DFCOULOMBCOMPUTE_PARAMETERS_NONE#

Reserved for future use.

enum cuestDFSymmetricExchangeComputeParametersAttributes_t#

Properties supported for DF symmetric exchange compute parameters.

  • CUEST_DFSYMMETRICEXCHANGECOMPUTE_PARAMETERS_INT8_SLICE_COUNT : uint64_t

  • CUEST_DFSYMMETRICEXCHANGECOMPUTE_PARAMETERS_INT8_MODULUS_COUNT : uint64_t

Values:

enumerator CUEST_DFSYMMETRICEXCHANGECOMPUTE_PARAMETERS_INT8_SLICE_COUNT#

Number of slices used in cuBLAS emulated GEMMs. Mantissa bit count = 8 * slices - 1. Default: 5.

enumerator CUEST_DFSYMMETRICEXCHANGECOMPUTE_PARAMETERS_INT8_MODULUS_COUNT#

Number of moduli used in custom Ozaki-II emulated GEMMs. Default: 8.

enum cuestDFSymmetricDerivativeComputeParametersAttributes_t#

Properties supported for DF symmetric derivative compute parameters.

Values:

enumerator CUEST_DFSYMMETRICDERIVATIVECOMPUTE_PARAMETERS_MEMORY_POLICY#

Specifies how memory should be used used during the derivative evaluation. Default: CUEST_DFSYMMETRICDERIVATIVECOMPUTE_MEMORY_POLICY_FULL.

enum cuestDFSymmetricDerivativeComputeMemoryPolicy_t#

Specifies what memory policy should be used.

Values:

enumerator CUEST_DFSYMMETRICDERIVATIVECOMPUTE_MEMORY_POLICY_FULL#

Certain intermediates are assumed to fit in device memory, can be more efficient.

enumerator CUEST_DFSYMMETRICDERIVATIVECOMPUTE_MEMORY_POLICY_BLOCKED#

Certain contributions are blocked to reduce memory usage, more scalable.

enum cuestXCPotentialRKSComputeParametersAttributes_t#

Properties supported for XC potential RKS compute parameters.

  • CUEST_XCPOTENTIALRKSCOMPUTE_PARAMETERS_NONE : uint64_t

Values:

enumerator CUEST_XCPOTENTIALRKSCOMPUTE_PARAMETERS_NONE#

Reserved for future use.

enum cuestXCPotentialUKSComputeParametersAttributes_t#

Properties supported for XC potential UKS compute parameters.

  • CUEST_XCPOTENTIALUKSCOMPUTE_PARAMETERS_NONE : uint64_t

Values:

enumerator CUEST_XCPOTENTIALUKSCOMPUTE_PARAMETERS_NONE#

Reserved for future use.

enum cuestXCDerivativeRKSComputeParametersAttributes_t#

Properties supported for XC derivative RKS compute parameters.

  • CUEST_XCDERIVATIVERKSCOMPUTE_PARAMETERS_NONE : uint64_t

Values:

enumerator CUEST_XCDERIVATIVERKSCOMPUTE_PARAMETERS_NONE#

Reserved for future use.

enum cuestXCDerivativeUKSComputeParametersAttributes_t#

Properties supported for XC derivative UKS compute parameters.

  • CUEST_XCDERIVATIVEUKSCOMPUTE_PARAMETERS_NONE : uint64_t

Values:

enumerator CUEST_XCDERIVATIVEUKSCOMPUTE_PARAMETERS_NONE#

Reserved for future use.

enum cuestNonlocalXCPotentialRKSComputeParametersAttributes_t#

Properties supported for nonlocal XC potential RKS compute parameters.

  • CUEST_NONLOCALXCPOTENTIALRKSCOMPUTE_PARAMETERS_VV10_SCALE : double

  • CUEST_NONLOCALXCPOTENTIALRKSCOMPUTE_PARAMETERS_VV10_C : double

  • CUEST_NONLOCALXCPOTENTIALRKSCOMPUTE_PARAMETERS_VV10_B : double

Values:

enumerator CUEST_NONLOCALXCPOTENTIALRKSCOMPUTE_PARAMETERS_VV10_SCALE#

Global scaling for VV10 nonlocal correlation. Default: 0.0.

enumerator CUEST_NONLOCALXCPOTENTIALRKSCOMPUTE_PARAMETERS_VV10_C#

VV10 C parameter. Default: 0.0.

enumerator CUEST_NONLOCALXCPOTENTIALRKSCOMPUTE_PARAMETERS_VV10_B#

VV10 b parameter. Default: 0.0.

enum cuestNonlocalXCPotentialUKSComputeParametersAttributes_t#

Properties supported for nonlocal XC potential UKS compute parameters.

  • CUEST_NONLOCALXCPOTENTIALUKSCOMPUTE_PARAMETERS_VV10_SCALE : double

  • CUEST_NONLOCALXCPOTENTIALUKSCOMPUTE_PARAMETERS_VV10_C : double

  • CUEST_NONLOCALXCPOTENTIALUKSCOMPUTE_PARAMETERS_VV10_B : double

Values:

enumerator CUEST_NONLOCALXCPOTENTIALUKSCOMPUTE_PARAMETERS_VV10_SCALE#

Global scaling for VV10 nonlocal correlation. Default: 0.0.

enumerator CUEST_NONLOCALXCPOTENTIALUKSCOMPUTE_PARAMETERS_VV10_C#

VV10 C parameter. Default: 0.0.

enumerator CUEST_NONLOCALXCPOTENTIALUKSCOMPUTE_PARAMETERS_VV10_B#

VV10 b parameter. Default: 0.0.

enum cuestNonlocalXCDerivativeRKSComputeParametersAttributes_t#

Properties supported for nonlocal XC derivative RKS compute parameters.

  • CUEST_NONLOCALXCDERIVATIVERKSCOMPUTE_PARAMETERS_VV10_SCALE : double

  • CUEST_NONLOCALXCDERIVATIVERKSCOMPUTE_PARAMETERS_VV10_C : double

  • CUEST_NONLOCALXCDERIVATIVERKSCOMPUTE_PARAMETERS_VV10_B : double

Values:

enumerator CUEST_NONLOCALXCDERIVATIVERKSCOMPUTE_PARAMETERS_VV10_SCALE#

Global scaling for VV10 nonlocal correlation. Default: 0.0.

enumerator CUEST_NONLOCALXCDERIVATIVERKSCOMPUTE_PARAMETERS_VV10_C#

VV10 C parameter. Default: 0.0.

enumerator CUEST_NONLOCALXCDERIVATIVERKSCOMPUTE_PARAMETERS_VV10_B#

VV10 b parameter. Default: 0.0.

enum cuestNonlocalXCDerivativeUKSComputeParametersAttributes_t#

Properties supported for nonlocal XC derivative UKS compute parameters.

  • CUEST_NONLOCALXCDERIVATIVEUKSCOMPUTE_PARAMETERS_VV10_SCALE : double

  • CUEST_NONLOCALXCDERIVATIVEUKSCOMPUTE_PARAMETERS_VV10_C : double

  • CUEST_NONLOCALXCDERIVATIVEUKSCOMPUTE_PARAMETERS_VV10_B : double

Values:

enumerator CUEST_NONLOCALXCDERIVATIVEUKSCOMPUTE_PARAMETERS_VV10_SCALE#

Global scaling for VV10 nonlocal correlation. Default: 0.0.

enumerator CUEST_NONLOCALXCDERIVATIVEUKSCOMPUTE_PARAMETERS_VV10_C#

VV10 C parameter. Default: 0.0.

enumerator CUEST_NONLOCALXCDERIVATIVEUKSCOMPUTE_PARAMETERS_VV10_B#

VV10 b parameter. Default: 0.0.

enum cuestXCDensityComputeParametersAttributes_t#

Properties supported for XC density compute parameters.

  • CUEST_XCDENSITYCOMPUTE_PARAMETERS_NONE : uint64_t

Values:

enumerator CUEST_XCDENSITYCOMPUTE_PARAMETERS_NONE#

Reserved for future use.

enum cuestXCPotentialComputeParametersAttributes_t#

Properties supported for XC potential compute parameters.

  • CUEST_XCPOTENTIALCOMPUTE_PARAMETERS_NONE : uint64_t

Values:

enumerator CUEST_XCPOTENTIALCOMPUTE_PARAMETERS_NONE#

Reserved for future use.

enum cuestXCDerivativeComputeParametersAttributes_t#

Properties supported for XC derivative compute parameters.

  • CUEST_XCDERIVATIVECOMPUTE_PARAMETERS_NONE : uint64_t

Values:

enumerator CUEST_XCDERIVATIVECOMPUTE_PARAMETERS_NONE#

Reserved for future use.

enum cuestXCGridDerivativeComputeParametersAttributes_t#

Properties supported for XC grid derivative compute parameters.

  • CUEST_XCGRIDDERIVATIVECOMPUTE_PARAMETERS_NONE : uint64_t

Values:

enumerator CUEST_XCGRIDDERIVATIVECOMPUTE_PARAMETERS_NONE#

Reserved for future use.

enum cuestXCIntegrationGridComputeParametersAttributes_t#

Properties supported for XC integration grid compute parameters.

  • CUEST_XCINTEGRATIONGRIDCOMPUTE_PARAMETERS_NONE : uint64_t

Values:

enumerator CUEST_XCINTEGRATIONGRIDCOMPUTE_PARAMETERS_NONE#

Reserved for future use.

enum cuestXCIntegrationWeightComputeParametersAttributes_t#

Properties supported for XC integration weight compute parameters.

  • CUEST_XCINTEGRATIONWEIGHTCOMPUTE_PARAMETERS_NONE : uint64_t

Values:

enumerator CUEST_XCINTEGRATIONWEIGHTCOMPUTE_PARAMETERS_NONE#

Reserved for future use.

enum cuestXCIntegrationWeightComputeParametersWeightType_t#

Specifies which integration weights to compute.

Values:

enumerator CUEST_XCINTEGRATIONWEIGHT_PARAMETERS_WEIGHTTYPE_TOTAL#

The total integration weight. Angular x radial x Becke.

enumerator CUEST_XCINTEGRATIONWEIGHT_PARAMETERS_WEIGHTTYPE_BECKE#

The Becke integration weight.

enumerator CUEST_XCINTEGRATIONWEIGHT_PARAMETERS_WEIGHTTYPE_QUADRATURE#

The integration weights from angular and radial quadratures.

enum cuestXCAdvancedComputeParametersApproximation_t#

Specifies what local approximation is desired.

This parameter changes the expected dimension of the density/potential arrays used for input/output:

LDA dimension: [ number of grid points, 1] GGA dimension: [ number of grid points, 4] meta-GGA dimension: [ number of grid points, 5]

For each row, LDA expects: \( [ \rho ] \) For each row, GGA expects: \( [ \rho, \nabla_{x}\rho, \nabla_{y}\rho, \nabla_{z}\rho ] \) For each row, meta-GGA expects: \( [ \rho, \nabla_{x}\rho, \nabla_{y}\rho, \nabla_{z}\rho, \tau ] \)

Values:

enumerator CUEST_XCADVANCED_PARAMETERS_APPROXIMATION_LDA#

LDA approximation: depends only on the density.

enumerator CUEST_XCADVANCED_PARAMETERS_APPROXIMATION_GGA#

GGA approximation: depends on the density and derivatives of the density.

enumerator CUEST_XCADVANCED_PARAMETERS_APPROXIMATION_METAGGA#

meta-GGA approximation: depends on the density, derivatives of the density, and tau.

enum cuestPCMIntPlanParametersAttributes_t#

Properties supported for PCM integral plan parameters.

  • CUEST_PCMINTPLAN_PARAMETERS_CUTOFF : double

  • CUEST_PCMINTPLAN_PARAMETERS_X_PREFACTOR : double

Values:

enumerator CUEST_PCMINTPLAN_PARAMETERS_CUTOFF#

Cutoff for surface points’ iSWIG switching function, below which the point is considered inactive. Default: 1e-12.

enumerator CUEST_PCMINTPLAN_PARAMETERS_X_PREFACTOR#

PCM prefactor \( f = (\epsilon - 1)/(\epsilon + x) \) , where \( x==0.0 \) gives CPCM and \( x==1/2\) corresponds to COSMO. Default: 0.0.

enum cuestPCMPotentialComputeParametersAttributes_t#

Properties supported for PCM potential compute parameters.

  • CUEST_PCMPOTENTIALCOMPUTE_PARAMETERS_CONVERGENCE_THRESHOLD : double

  • CUEST_PCMPOTENTIALCOMPUTE_PARAMETERS_MAX_ITERATIONS : uint64_t

Values:

enumerator CUEST_PCMPOTENTIALCOMPUTE_PARAMETERS_CONVERGENCE_THRESHOLD#

Convergence threshold (max absolute residual value) for PCM charges computation. Default: 1e-10.

enumerator CUEST_PCMPOTENTIALCOMPUTE_PARAMETERS_MAX_ITERATIONS#

Maximum number of preconditioned conjugate gradient iterations for PCM charges computation. Default: 200.

enum cuestPCMDerivativeComputeParametersAttributes_t#

Properties supported for PCM derivative compute parameters.

  • CUEST_PCMDERIVATIVECOMPUTE_PARAMETERS_CONVERGENCE_THRESHOLD : double

  • CUEST_PCMDERIVATIVECOMPUTE_PARAMETERS_MAX_ITERATIONS : uint64_t

Values:

enumerator CUEST_PCMDERIVATIVECOMPUTE_PARAMETERS_CONVERGENCE_THRESHOLD#

Convergence threshold (max absolute residual value) for PCM charges computation. Default: 1e-10.

enumerator CUEST_PCMDERIVATIVECOMPUTE_PARAMETERS_MAX_ITERATIONS#

Maximum number of preconditioned conjugate gradient iterations for PCM charges computation. Default: 200.

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