Grid

cuest.bindings.cuestAtomGridCreate(

*,

handle: cuest.bindings.cuest.cuestHandle,

numRadialPoints: int,

radialNodes: list[float],

radialWeights: list[float],

numAngularPoints: list[int],

parameters: cuest.bindings.cuest.Parameters,

outAtomGrid: cuest.bindings.cuest.cuestAtomGridHandle,

) → cuest.bindings.cuest.CuestStatus

Create an atom grid object with specified parameters.

Parameters

handle[in]cuestHandle

cuEST handle. Must not be NULL.

numRadialPoints[in]int

Number of radial points. Must be greater than zero.

radialNodes[in]List[float]

Location of radial nodes from the atom center, on the CPU (size: numRadialPoints). Must not be NULL.

radialWeights[in]List[float]

Quadrature weight of a radial point, radialWeights must be positive semidefinite, on the CPU (size: numRadialPoints).

numAngularPoints[in]List[int]

Number of angular points associated with a radial point, values must be Lebedev numbers, on the CPU (size: numRadialPoints).

parameters[in]CuestAtomGridParameters

Handle to CuestAtomGridParameters. Must not be NULL.

outAtomGrid[out]CuestAtomGridHandle

Pointer to output atom grid object; receives opaque handle on success. Must not 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 numRadialPoints is zero;

• CUEST_STATUS_INVALID_SIZE if the number of radial points, radial nodes, radial weights, or angular points is not equal to numRadialPoints ;

• CUEST_STATUS_EXCEPTION for unexpected error;

• CUEST_STATUS_UNKNOWN_ERROR for non-std exceptions.

cuest.bindings.cuestAtomGridDestroy(

*,

atomGrid: cuest.bindings.cuest.cuestAtomGridHandle,

) → cuest.bindings.cuest.CuestStatus

Frees all memory associated with the atom grid. After destruction, the grid handle must not be used.

Parameters

atomGrid[in]cuestAtomGridHandle

Opaque atom grid handle to destroy. Must not be NULL.

Returns

status[out]cuestStatus_t

• CUEST_STATUS_SUCCESS on success;

• CUEST_STATUS_NULL_POINTER if the atom grid handle is NULL;

• CUEST_STATUS_INVALID_TYPE if the atom grid handle is not the correct type.

• CUEST_STATUS_EXCEPTION or CUEST_STATUS_UNKNOWN_ERROR otherwise.

cuest.bindings.cuestMolecularGridCreate(

*,

handle: cuest.bindings.cuest.cuestHandle,

numAtoms: int,

atomGrid: list[cuest.bindings.cuest.cuestAtomGridHandle],

xyz: list[float],

parameters: cuest.bindings.cuest.Parameters,

persistentWorkspace: int,

temporaryWorkspace: int,

outGrid: cuest.bindings.cuest.cuestMolecularGridHandle,

) → cuest.bindings.cuest.CuestStatus

Create a molecular grid object.

The molecular grid comprises multiple atom grids each at an atom center.

• Each shell, and each array entry, must be valid.

• The persistent and temporary workspaces must be provided and preallocated.

• The output handle is only valid after successful creation.

Parameters

handle[in]cuestHandle

cuEST handle. Must not be NULL.

numAtoms[in]int

Total number of atoms; must be greater than zero.

atomGrid[in]List[CuestAtomGridHandle]

Array of atom grid handles, length is numAtoms . Must not be NULL.

xyz[in]List[float]

Array of atomic Cartesian coordinates (size: numAtoms * 3) on the CPU. Data expected to be in row-major format: \([x_0,y_0,z_0,...]\). Must not be NULL.

parameters[in]CuestMolecularGridParameters

Handle to CuestMolecularGridParameters. 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.

outGrid[out]CuestMolecularGridHandle

Pointer for output molecular grid. Must not 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 pointer parameter is NULL;

• CUEST_STATUS_INVALID_TYPE if the cuEST handle, parameters or atom grids are not of the correct type;

• CUEST_STATUS_INVALID_ARGUMENT if numAtoms is zero;

• CUEST_STATUS_INVALID_SIZE if len( atomGrid ) != numAtoms or len( xyz ) != 3 * numAtoms ;

• CUEST_STATUS_EXCEPTION or CUEST_STATUS_UNKNOWN_ERROR otherwise.

cuest.bindings.cuestMolecularGridCreateWorkspaceQuery(

*,

handle: cuest.bindings.cuest.cuestHandle,

numAtoms: int,

atomGrid: list[cuest.bindings.cuest.cuestAtomGridHandle],

xyz: list[float],

parameters: cuest.bindings.cuest.Parameters,

persistentWorkspaceDescriptor: int,

temporaryWorkspaceDescriptor: int,

outGrid: cuest.bindings.cuest.cuestMolecularGridHandle,

) → cuest.bindings.cuest.CuestStatus

Query workspace requirements for creating a molecular grid object.

This function simulates the allocation logic to determine necessary persistent and temporary buffer sizes.

Parameters

handle[in]cuestHandle

cuEST handle. Must not be NULL.

numAtoms[in]int

Total number of atoms; must be greater than zero.

atomGrid[in]List[cuestAtomGridHandle]

Array of atom grid handles, length is numAtoms . Must not be NULL.

xyz[in]List[float]

Array of atomic Cartesian coordinates (size: numAtoms * 3) on the CPU. Data is expected to be row-major format: \([x_0,y_0,z_0,...]\). Must not be NULL.

parameters[in]CuestMolecularGridParameters

Handle to CuestMolecularGridParameters. Must not be NULL.

persistentWorkspaceDescriptor[out]WorkspaceDescriptor

Pointer to output workspace descriptor for persistent buffers. Must not be NULL.

temporaryWorkspaceDescriptor[out]WorkspaceDescriptor

Pointer to output workspace descriptor for temporary buffers. Must not be NULL.

outGrid[in]CuestMolecularGridHandle

Pointer for output molecular grid. 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, parameters or atom grids are not of the correct type;

• CUEST_STATUS_INVALID_ARGUMENT if numAtoms is zero;

• CUEST_STATUS_INVALID_SIZE if len( atomGrid ) != numAtoms or len( xyz ) != 3 * numAtoms;

• CUEST_STATUS_EXCEPTION or CUEST_STATUS_UNKNOWN_ERROR otherwise.

cuest.bindings.cuestMolecularGridDestroy(

*,

grid: cuest.bindings.cuest.cuestMolecularGridHandle,

) → cuest.bindings.cuest.CuestStatus

Destroy a molecular grid object.

Parameters

grid[in]cuestMolecularGridHandle

Molecular grid handle to destroy. Must not be NULL.

Returns

status[out]cuestStatus_t

• CUEST_STATUS_SUCCESS on success;

• CUEST_STATUS_NULL_POINTER if the molecular grid handle is NULL;

• CUEST_STATUS_INVALID_TYPE if the molecular grid handle is not the correct type.

• CUEST_STATUS_EXCEPTION or CUEST_STATUS_UNKNOWN_ERROR otherwise.