pub unsafe fn cuestXCIntegrationGridComputeWorkspaceQuery(
handle: cuestHandle_t,
plan: cuestXCIntPlan_t,
parameters: cuestXCIntegrationGridComputeParameters_t,
temporaryWorkspaceDescriptor: *mut cuestWorkspaceDescriptor_t,
outGridPoints: *mut f64,
) -> cuestStatus_tExpand description
@brief Query temporary workspace requirements for grid coordinate computation. @ingroup ExchangeCorrelationAdvanced
Determines the GPU memory workspace needed to generate the coordinates of molecular integration grid points defined by the provided XC integral plan. This function must be called before \c cuestXCIntegrationGridCompute to ensure sufficient allocation.
Only workspace sizes are computed; input and output pointers may be NULL.
@param[in] handle cuEST handle. Must not be NULL. @param[in] plan XC integral plan (opaque handle) constructed with \c cuestXCIntPlanCreate. Must not be NULL. @param[in] parameters Compute parameters (\c cuestXCIntegrationGridComputeParameters_t) Must not be NULL @param[out] temporaryWorkspaceDescriptor Output descriptor for required workspace sizes (in bytes). Must not be NULL. @param outGridPoints Output array for grid point coordinates. May be NULL.
@return
- \c CUEST_STATUS_SUCCESS on success;
- \c CUEST_STATUS_INVALID_HANDLE if the cuEST handle is NULL;
- \c CUEST_STATUS_NULL_POINTER if any required pointer is NULL;
- \c CUEST_STATUS_INVALID_TYPE if handles are of incorrect type;
- \c CUEST_STATUS_EXCEPTION on device or internal error;
- \c CUEST_STATUS_UNKNOWN_ERROR otherwise.