One-Electron Integral Plan

group OneElectronIntegralPlan

Functions

cuestStatus_t cuestOEIntPlanCreate(

cuestHandle_t handle,

const cuestAOBasis_t basis,

const cuestAOPairList_t pairList,

const cuestOEIntPlanParameters_t parameters,

cuestWorkspace_t *persistentWorkspace,

cuestWorkspace_t *temporaryWorkspace,

cuestOEIntPlan_t *outPlan

)

Build a plan for one-electron integrals over atomic orbitals.

All object handles, workspaces, and output pointers must be valid (not NULL). Workspace buffers must be preallocated with required sizes (see workspace query).

Note

• The cuestAOBasis_t basis handle provided here must correspond to the basis handle provided when the cuestAOPairList_t pair list handle was created.

• It is the user’s responsibility to not to destroy the cuestAOBasis_t basis handle or cuestAOPairList_t pair list handle until operations involving the cuestOEIntPlan_t plan handle are complete.

• After the cuestAOBasis_t basis handle or cuestAOPairList_t pair list handle are destroyed, the cuestOEIntPlan_t plan handle is not longer valid.

• Screening of negligible integrals computed while using this cuestOEIntPlan_t plan handle is controlled by thresholdPQ set during construction of the cuestAOPairList_t pair list handle.

Parameters:

• handle – [in] cuEST handle. Must not be NULL.

• basis – [in] AO basis set handle. Must not be NULL.

• pairList – [in] AO pair list handle. Must not be NULL.

• parameters – [in] Plan parameter structure. Must not be NULL.

• persistentWorkspace – [in] Preallocated workspace for persistent buffers. Must not be NULL.

• temporaryWorkspace – [in] Preallocated workspace for temporary buffers. Must not be NULL.

• outPlan – [out] Output pointer for integral plan handle. Must not be NULL.

Returns:

• CUEST_STATUS_SUCCESS on success;

• CUEST_STATUS_INVALID_HANDLE if the cuEST handle is NULL;

• CUEST_STATUS_NULL_POINTER if any pointer argument is NULL;

• CUEST_STATUS_INVALID_TYPE if opaque handles are not the correct type.

• CUEST_STATUS_EXCEPTION or CUEST_STATUS_UNKNOWN_ERROR otherwise.

cuestStatus_t cuestOEIntPlanCreateWorkspaceQuery(

cuestHandle_t handle,

const cuestAOBasis_t basis,

const cuestAOPairList_t pairList,

const cuestOEIntPlanParameters_t parameters,

cuestWorkspaceDescriptor_t *persistentWorkspaceDescriptor,

cuestWorkspaceDescriptor_t *temporaryWorkspaceDescriptor,

cuestOEIntPlan_t *outPlan

)

Query workspace requirements for creating a one-electron integral plan.

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

Parameters:

• handle – [in] cuEST handle. Must not be NULL.

• basis – [in] AO basis set handle. Must not be NULL.

• pairList – [in] AO pair list handle. Must not be NULL.

• parameters – [in] Plan parameters handle. Must not be NULL.

• persistentWorkspaceDescriptor – [out] Output descriptor for persistent buffer sizing. Must not be NULL.

• temporaryWorkspaceDescriptor – [out] Output descriptor for temporary buffer sizing. Must not be NULL.

• outPlan – [in] Output pointer for integral plan handle. May be NULL.

Returns:

• CUEST_STATUS_SUCCESS on success;

• CUEST_STATUS_INVALID_HANDLE if the cuEST handle is NULL;

• CUEST_STATUS_NULL_POINTER if any required pointer argument is NULL;

• CUEST_STATUS_INVALID_TYPE if opaque handles are not the correct type.

• CUEST_STATUS_EXCEPTION or CUEST_STATUS_UNKNOWN_ERROR otherwise.

cuestStatus_t cuestOEIntPlanDestroy(cuestOEIntPlan_t plan)

Destroy and release a one-electron integral plan and its resources.

The plan handle and its memory must not be used after destruction.

Parameters:

plan – [in] Plan handle to destroy. Must not be NULL.

Returns:

• CUEST_STATUS_SUCCESS on success;

• CUEST_STATUS_NULL_POINTER if plan is NULL;

• CUEST_STATUS_INVALID_TYPE if opaque handles are not the correct type.

• CUEST_STATUS_EXCEPTION or CUEST_STATUS_UNKNOWN_ERROR otherwise.