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cuestKineticDerivativeComputeWorkspaceQuery

Function cuestKineticDerivativeComputeWorkspaceQuery 

Source
pub unsafe fn cuestKineticDerivativeComputeWorkspaceQuery(
    handle: cuestHandle_t,
    plan: cuestOEIntPlan_t,
    parameters: cuestKineticDerivativeComputeParameters_t,
    temporaryWorkspaceDescriptor: *mut cuestWorkspaceDescriptor_t,
    densityMatrix: *const f64,
    outGradient: *mut f64,
) -> cuestStatus_t
Expand 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.