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cuestXCIntPlanCreateWorkspaceQuery

Function cuestXCIntPlanCreateWorkspaceQuery 

Source
pub unsafe fn cuestXCIntPlanCreateWorkspaceQuery(
    handle: cuestHandle_t,
    basis: cuestAOBasis_t,
    grid: cuestMolecularGrid_t,
    functional: cuestXCIntPlanParametersFunctional_t,
    parameters: cuestXCIntPlanParameters_t,
    persistentWorkspaceDescriptor: *mut cuestWorkspaceDescriptor_t,
    temporaryWorkspaceDescriptor: *mut cuestWorkspaceDescriptor_t,
    outPlan: *mut cuestXCIntPlan_t,
) -> cuestStatus_t
Expand description

@brief Query workspace requirements for creating an exchange-correlation integral plan. @ingroup XCIntegralPlan

Determines persistent and temporary buffer sizes by simulating allocation logic. All handles and pointers must be valid (not NULL).

@param[in] handle cuEST handle. Must not be NULL. @param[in] basis AO basis set handle. Must not be NULL. @param[in] grid Molecular grid handle. Must not be NULL. @param[in] functional Specifies the XC functional. @param[in] parameters Plan parameters handle. Must not be NULL. @param[out] persistentWorkspaceDescriptor Output descriptor for persistent buffer sizing. Must not be NULL. @param[out] temporaryWorkspaceDescriptor Output descriptor for temporary buffer sizing. Must not be NULL. @param outPlan Output pointer for the XC integral plan handle. 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 argument is NULL;
  • \c CUEST_STATUS_INVALID_TYPE if opaque handles are not the correct type;
  • \c CUEST_STATUS_INVALID_ARGUMENT if \c functional does not exist;
  • \c CUEST_STATUS_EXCEPTION or \c CUEST_STATUS_UNKNOWN_ERROR otherwise.