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cuestKineticComputeWorkspaceQuery

Function cuestKineticComputeWorkspaceQuery 

Source
pub unsafe fn cuestKineticComputeWorkspaceQuery(
    handle: cuestHandle_t,
    plan: cuestOEIntPlan_t,
    parameters: cuestKineticComputeParameters_t,
    temporaryWorkspaceDescriptor: *mut cuestWorkspaceDescriptor_t,
    outTMatrix: *mut f64,
) -> cuestStatus_t
Expand description

@brief Query the temporary workspace required (in bytes) for kinetic energy matrix calculation. @ingroup Kinetic

This function determines the workspace requirements for a kinetic energy matrix evaluation (such as buffer sizes), given a particular plan. The output descriptor is filled on success. User matrix buffer may be NULL.

@param[in] handle cuEST handle. Must not be NULL. @param[in] plan One-electron integral computation plan (opaque handle). Must not be NULL. @param[in] parameters Compute parameters (\c cuestKineticComputeParameters_t). Must not be NULL @param[out] temporaryWorkspaceDescriptor Output descriptor for temporary workspace sizes. Must not be NULL. @param outTMatrix Optional buffer for computed kinetic matrix (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 opaque handles are not the correct type;
  • \c CUEST_STATUS_EXCEPTION or \c CUEST_STATUS_UNKNOWN_ERROR otherwise.