Basis#

cuest.bindings.cuestAOShellCreate( *, handle: cuest.bindings.cuest.cuestHandle, isPure: bool, L: int, numPrimitive: int, exponents: list[float], coefficients: list[float], parameters: cuest.bindings.cuest.Parameters, outShell: cuest.bindings.cuest.cuestAOShellHandle, ) → cuest.bindings.cuest.CuestStatus#

Creates an AO shell object with specified parameters.

Parameters#

handle[in]cuestHandle: cuEST handle. Must not be NULL.
isPure[in]int: Whether the shell uses pure (spherical) functions (any nonzero value is interpreted as true).
L[in]int: Angular momentum quantum number (s=0, p=1, d=2, etc).
numPrimitive[in]int: Number of Gaussian primitives; must be greater than zero.
exponents[in]List[float]: Pointer to array of length numPrimitive containing primitive exponents. Must not be NULL.
coefficients[in]List[float]: Pointer to array of length numPrimitive containing contraction coefficients. Must not be NULL.
parameters[in]cuestAOShellParameters: Handle to cuestAOShellParameters. Must not be NULL.
outShell[out]cuestAOShellHandle: Pointer to output shell object; receives opaque handle on success. Must not be NULL. Modified in place.

Returns#

status[out]cuestStatus_t

CUEST_STATUS_SUCCESS on success;
CUEST_STATUS_INVALID_HANDLE if the cuEST handle is NULL;
CUEST_STATUS_NULL_POINTER if any required pointer is NULL;
CUEST_STATUS_INVALID_TYPE if the cuEST handle or parameters are not of the correct type;
CUEST_STATUS_INVALID_ARGUMENT if numPrimitive is zero;
CUEST_STATUS_EXCEPTION for unexpected error;
CUEST_STATUS_UNKNOWN_ERROR for non-std exceptions.

cuest.bindings.cuestAOShellDestroy( *, handle: cuest.bindings.cuest.cuestAOShellHandle, ) → cuest.bindings.cuest.CuestStatus#

Destroy/free an AO shell object created with cuestAOShellCreate.

Parameters#

handle[in]cuestAOShellHandle: Opaque AO shell handle to destroy. Must not be NULL.

Returns#

status: cuestStatus_t

CUEST_STATUS_SUCCESS on success;
CUEST_STATUS_INVALID_HANDLE if the cuEST handle is NULL;
CUEST_STATUS_NULL_POINTER if any required pointer is NULL;

cuest.bindings.cuestAOBasisCreateWorkspaceQuery( *, handle: cuest.bindings.cuest.cuestHandle, numAtoms: int, numShellsPerAtom: list[int], shells: list[cuest.bindings.cuest.cuestAOShellHandle], parameters: cuest.bindings.cuest.Parameters, persistentWorkspaceDescriptor: int, temporaryWorkspaceDescriptor: int, outBasis: cuest.bindings.cuest.cuestAOBasisHandle, ) → cuest.bindings.cuest.CuestStatus#

Query workspace requirements for creating an AO basis object.

Parameters#

handle[in]cuestHandle: cuEST handle. Must not be NULL.
numAtoms[in]int: Total number of atoms/centers; must be greater than zero.
numShellsPerAtom[in]int: Array of length numAtoms specifying number of shells per center; each must be greater than zero.
shells[in]List[cuestAOShellHandle]: Flat array of shell handles (cuestAOShellHandle), length is sum of numShellsPerAtom. Must not be NULL.
parameters[in]cuestAOBasisParameters: Handle to cuestAOBasisParameters. Must not be NULL.
persistentWorkspaceDescriptor[out]WorkspaceDescriptor: Output descriptor for persistent buffer sizing. Must not be NULL. Modified in place.
temporaryWorkspaceDescriptor[out]WorkspaceDescriptor: Output descriptor for temporary buffer sizing. Must not be NULL. Modified in place.
outBasis[in]cuestAOBasisHandle: Pointer to output basis handle. May be NULL.

Returns#

status[out]cuestStatus_t

CUEST_STATUS_SUCCESS on success;
CUEST_STATUS_INVALID_HANDLE if the cuEST handle is NULL;
CUEST_STATUS_NULL_POINTER if any required pointer is NULL;
CUEST_STATUS_INVALID_TYPE if the cuEST handle is not of type cuestHandle_t.
CUEST_STATUS_INVALID_ARGUMENT if numAtoms == 0 or any numShellsPerAtom [i] == 0;
CUEST_STATUS_EXCEPTION or CUEST_STATUS_UNKNOWN_ERROR for other errors.

cuest.bindings.cuestAOBasisCreate( *, handle: cuest.bindings.cuest.cuestHandle, numAtoms: int, numShellsPerAtom: list[int], shells: list[cuest.bindings.cuest.cuestAOShellHandle], parameters: cuest.bindings.cuest.Parameters, persistentWorkspace: int, temporaryWorkspace: int, outBasis: cuest.bindings.cuest.cuestAOBasisHandle, ) → cuest.bindings.cuest.CuestStatus#

Create an atomic orbital basis set object (AO basis).

Parameters#

handle[in]cuestHandle: cuEST handle. Must not be NULL.
numAtoms[in]int: Total number of distinct atoms/centers; must be greater than zero.
numShellsPerAtom[in]List[int]: Array of length numAtoms specifying number of shells per center; each must be greater than zero.
shells[in]List[cuestAOShellHandle]: Flat array of shell handles (cuestAOShell_t), length is sum of numShellsPerAtom.
parameters[in]cuestAOBasisParameters: Handle to cuestAOBasisParameters. Must not be NULL.
persistentWorkspace[in]Workspace: Pointer to preallocated workspace for persistent buffers. Must not be NULL.
temporaryWorkspace[in]Workspace: Pointer to preallocated workspace for temporary buffers. Must not be NULL.
outBasis[out]cuestAOBasisHandle: Pointer for output basis handle. Must not be NULL. Modified in place.

Returns#

status[out]cuestStatus_t

CUEST_STATUS_SUCCESS on success;
CUEST_STATUS_INVALID_HANDLE if the cuEST handle is NULL;
CUEST_STATUS_NULL_POINTER if any required pointer is NULL;
CUEST_STATUS_INVALID_TYPE if the cuEST handle is not of type cuestHandle_t.
CUEST_STATUS_INVALID_ARGUMENT if numAtoms == 0 or any numShellsPerAtom [i] == 0;
CUEST_STATUS_EXCEPTION or CUEST_STATUS_UNKNOWN_ERROR for other errors.

cuest.bindings.cuestAOBasisDestroy( *, handle: cuest.bindings.cuest.cuestAOBasisHandle, ) → cuest.bindings.cuest.CuestStatus#

Destroy/free an AO basis set object and all associated resources.

Parameters#

handle[in]cuestAOBasisHandle: AO basis set handle to destroy; must not be NULL.

Returns#

status[out]cuestStatus_t

CUEST_STATUS_SUCCESS on success;
CUEST_STATUS_NULL_POINTER if basis is NULL;
CUEST_STATUS_INVALID_TYPE if the cuEST AO basis handle is not of type cuestAOBasisHandle;
CUEST_STATUS_EXCEPTION or CUEST_STATUS_UNKNOWN_ERROR for other errors.

cuest.bindings.cuestAOPairListCreateWorkspaceQuery( *, handle: cuest.bindings.cuest.cuestHandle, basis: cuest.bindings.cuest.cuestAOBasisHandle, numAtoms: int, xyz: list[float], thresholdPQ: float, parameters: cuest.bindings.cuest.Parameters, persistentWorkspaceDescriptor: int, temporaryWorkspaceDescriptor: int, outPairList: cuest.bindings.cuest.cuestAOPairListHandle, ) → cuest.bindings.cuest.CuestStatus#

Query workspace requirements for AO pair list construction.

Parameters#

handle[in]cuestHandle: cuEST handle. Must not be NULL.
basis[in]cuestAOBasisHandle: AO basis set handle (object describing basis for the atoms); must not be NULL.
numAtoms[in]int: Number of atoms. Must be greater than zero.
xyz[in]List[float]: Array of atomic Cartesian coordinates (size numAtoms * 3) on the CPU. Data is expected to be row-ordered: \([x_0,y_0,z_0,...]\). Must not be NULL.
thresholdPQ[in]float: Sparsity threshold for pair sieve.
parameters[in]cuestAOPairListParameters: AO pair list parameters structure. Must not be NULL.
persistentWorkspaceDescriptor[out]WorkspaceDescriptor: Output workspace descriptor for persistent buffer sizing. Must not be NULL. Modified in place.
temporaryWorkspaceDescriptor[out]WorkspaceDescriptor: Output workspace descriptor for temporary buffer sizing. Must not be NULL. Modified in place.
outPairList[in]cuestAOPairListHandle: Output pointer for AO pair list handle. May be NULL.

Returns#

status[out]cuestStatus_t

CUEST_STATUS_SUCCESS on success;
CUEST_STATUS_INVALID_HANDLE if the cuEST handle is NULL;
CUEST_STATUS_NULL_POINTER if any required pointer is NULL;
CUEST_STATUS_INVALID_TYPE if opaque handles are not the correct type.
CUEST_STATUS_INVALID_ARGUMENT if numAtoms == 0;
CUEST_STATUS_EXCEPTION or CUEST_STATUS_UNKNOWN_ERROR for other errors.

cuest.bindings.cuestAOPairListCreate( *, handle: cuest.bindings.cuest.cuestHandle, basis: cuest.bindings.cuest.cuestAOBasisHandle, numAtoms: int, xyz: list[float], thresholdPQ: float, parameters: cuest.bindings.cuest.Parameters, persistentWorkspace: int, temporaryWorkspace: int, outPairList: cuest.bindings.cuest.cuestAOPairListHandle, ) → cuest.bindings.cuest.CuestStatus#

Build an AO pair list structure.

Parameters#

handle[in]cuestHandle: cuEST handle. Must not be NULL.
basis[in]cuestAOBasisHandle: AO basis set handle (object describing basis for the atoms). Must not be NULL.
numAtoms[in]int: Number of atoms in molecule or fragment. Must be greater than zero.
xyz[in]List[float]: Array of atomic Cartesian coordinates (size: numAtoms * 3) on the CPU. Data is expected to be row-ordered: \([x_0,y_0,z_0,...]\). Must not be NULL.
thresholdPQ[in]float: Sparsity threshold for pair sieve (e.g., 1e-10).
parameters[in]cuestAOPairListParameters: AO pair list parameters structure. Must not be NULL.
persistentWorkspace[in]Workspace: Pointer to persistent workspace (preallocated). Must not be NULL.
temporaryWorkspace[in]Workspace: Pointer to temporary workspace (preallocated). Must not be NULL.
outPairList[out]cuestAOPairListHandle: Output pointer for AO pair list handle. Must not be NULL. Modified in place.

Returns#

status[out]cuestStatus_t

CUEST_STATUS_SUCCESS on success;
CUEST_STATUS_INVALID_HANDLE if the cuEST handle is NULL;
CUEST_STATUS_NULL_POINTER if any pointer is NULL;
CUEST_STATUS_INVALID_TYPE if opaque handles are not the correct type.
CUEST_STATUS_INVALID_ARGUMENT if numAtoms == 0 or thresholdPQ is negative;
CUEST_STATUS_EXCEPTION or CUEST_STATUS_UNKNOWN_ERROR for other errors.

cuest.bindings.cuestAOPairListDestroy( *, handle: cuest.bindings.cuest.cuestAOPairListHandle, ) → cuest.bindings.cuest.CuestStatus#

Destroy/free an AO pair list object and its resources.

The AO pair list handle and associated resources must not be used after this call.

Parameters#

handle[in]cuestAOPairListHandle: AO pair list handle to destroy. Must not be NULL.

Returns#

status[out]cuestStatus_t

CUEST_STATUS_SUCCESS on success;
CUEST_STATUS_NULL_POINTER if pairList is NULL;
CUEST_STATUS_INVALID_TYPE if the cuEST AOPairList handle is not of type cuestAOPairListHandle;
CUEST_STATUS_EXCEPTION or CUEST_STATUS_UNKNOWN_ERROR for other errors.