pub unsafe fn cuestKineticDerivativeComputeWorkspaceQuery(
handle: cuestHandle_t,
plan: cuestOEIntPlan_t,
parameters: cuestKineticDerivativeComputeParameters_t,
temporaryWorkspaceDescriptor: *mut cuestWorkspaceDescriptor_t,
densityMatrix: *const f64,
outGradient: *mut f64,
) -> cuestStatus_tExpand description
@brief Query the temporary workspace required (in bytes) for a kinetic energy gradient computation. @ingroup KineticGrad
This function determines the workspace required for a kinetic energy gradient evaluation with a given plan. The output descriptor is filled on success.
@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 cuestKineticDerivativeComputeParameters_t). Must not be NULL @param[out] temporaryWorkspaceDescriptor Output descriptor for temporary workspace sizes (host and device). Must not be NULL. @param densityMatrix Optional density matrix (may be NULL). @param outGradient Optional output gradient (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.