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cuestDFIntPlanCreateWorkspaceQuery

Function cuestDFIntPlanCreateWorkspaceQuery 

Source
pub unsafe fn cuestDFIntPlanCreateWorkspaceQuery(
    handle: cuestHandle_t,
    primaryBasis: cuestAOBasis_t,
    auxiliaryBasis: cuestAOBasis_t,
    pairList: cuestAOPairList_t,
    parameters: cuestDFIntPlanParameters_t,
    persistentWorkspaceDescriptor: *mut cuestWorkspaceDescriptor_t,
    temporaryWorkspaceDescriptor: *mut cuestWorkspaceDescriptor_t,
    outPlan: *mut cuestDFIntPlan_t,
) -> cuestStatus_t
Expand description

@brief Query workspace sizes for creating a density-fitted integral plan. @ingroup DensityFittingIntegralPlan

Simulates all allocations for DF plan, returning size requirements. All handles and pointers must be valid (not NULL). Output descriptors are filled on success.

@param[in] handle cuEST handle. Must not be NULL. @param[in] primaryBasis AO basis set for primary orbitals. Must not be NULL. @param[in] auxiliaryBasis AO basis set for auxiliary/fitting orbitals. The auxiliary basis set must use a pure (spherical) angular momentum representation. Must not be NULL. @param[in] pairList AO pair list handle. Must not be NULL. @param[in] parameters Density-fitting parameters structure. Must not be NULL. @param[out] persistentWorkspaceDescriptor Output descriptor for persistent buffers. Must not be NULL. @param[out] temporaryWorkspaceDescriptor Output descriptor for temporary buffers. Must not be NULL. @param outPlan Output pointer for DF 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 is NULL;
  • \c CUEST_STATUS_INVALID_TYPE if opaque handles are not the correct type;
  • \c CUEST_STATUS_INVALID_ARGUMENT if any of the \c cuestDFIntPlanParameters_t are invalid;
  • \c CUEST_STATUS_EXCEPTION if \c auxiliaryBasis is not pure;
  • \c CUEST_STATUS_EXCEPTION or \c CUEST_STATUS_UNKNOWN_ERROR otherwise.