One-Electron Integral Plan

cuest.bindings.cuestOEIntPlanCreate(

*,

handle: cuest.bindings.cuest.cuestHandle,

basis: cuest.bindings.cuest.cuestAOBasisHandle,

pairList: cuest.bindings.cuest.cuestAOPairListHandle,

parameters: cuest.bindings.cuest.Parameters,

persistentWorkspace: int,

temporaryWorkspace: int,

outPlan: cuest.bindings.cuest.cuestOEIntPlanHandle,

) → cuest.bindings.cuest.CuestStatus

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).

Parameters

handle[in]cuestHandle

cuEST handle. Must not be NULL.

basis[in]cuestAOBasisHandle

AO basis set handle. Must not be NULL.

pairList[in]cuestAOPairListHandle

AO pair list handle. Must not be NULL.

parameters[in]cuestOEIntPlanParameters

Plan parameter structure. Must not be NULL.

persistentWorkspace[in]Workspace

Preallocated workspace for persistent buffers. Must not be NULL.

temporaryWorkspace[in]Workspace

Preallocated workspace for temporary buffers. Must not be NULL.

outPlan[out]cuestOEIntPlanHandle

Output pointer for integral plan handle. Must not be NULL.

Returns

status[out]cuestStatus_t

• CUEST_STATUS_SUCCESS on success;

• CUEST_STATUS_INVALID_HANDLE if the cuEST handle is NULL;

• CUEST_STATUS_NULL_POINTER if any required pointer is NULL;

• CUEST_STATUS_INVALID_TYPE if opaque handles are not the correct type.

• CUEST_STATUS_EXCEPTION or CUEST_STATUS_UNKNOWN_ERROR otherwise.

cuest.bindings.cuestOEIntPlanDestroy(

*,

handle: cuest.bindings.cuest.cuestOEIntPlanHandle,

) → cuest.bindings.cuest.CuestStatus

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

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

Parameters

handle[in]cuestHandle

Plan handle to destroy. Must not be NULL.

Returns

status[out]cuestStatus_t

• CUEST_STATUS_SUCCESS on success;

• CUEST_STATUS_NULL_POINTER if the plan handle is NULL;

• CUEST_STATUS_INVALID_TYPE if the plan handle is not the correct type.

• CUEST_STATUS_EXCEPTION or CUEST_STATUS_UNKNOWN_ERROR otherwise.

cuest.bindings.cuestOEIntPlanCreateWorkspaceQuery(

*,

handle: cuest.bindings.cuest.cuestHandle,

basis: cuest.bindings.cuest.cuestAOBasisHandle,

pairList: cuest.bindings.cuest.cuestAOPairListHandle,

parameters: cuest.bindings.cuest.Parameters,

persistentWorkspaceDescriptor: int,

temporaryWorkspaceDescriptor: int,

outPlan: cuest.bindings.cuest.cuestOEIntPlanHandle,

) → cuest.bindings.cuest.CuestStatus

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

Determines persistent and temporary buffer sizes by simulating allocation logic.

Parameters

handle[in]cuestHandle

cuEST handle. Must not be NULL.

basis[in]cuestAOBasisHandle

AO basis set handle. Must not be NULL.

pairList[in]cuestAOPairListHandle

AO pair list handle. Must not be NULL.

parameters[in]cuestOEIntPlanParameters

Plan parameter structure. Must not be NULL.

persistentWorkspaceDescriptor[out]WorkspaceDescriptor

Output descriptor for persistent buffer sizing. Must not be NULL.

temporaryWorkspaceDescriptor[out]WorkspaceDescriptor

Output descriptor for temporary buffer sizing. Must not be NULL.

outPlan[in]cuestOEIntPlanHandle

Output pointer for integral plan handle. May be NULL.

Returns

status[out]cuestStatus_t

• CUEST_STATUS_SUCCESS on success;

• CUEST_STATUS_INVALID_HANDLE if the cuEST handle is NULL;

• CUEST_STATUS_NULL_POINTER if any required pointer is NULL;

• CUEST_STATUS_INVALID_TYPE if opaque handles are not the correct type.

• CUEST_STATUS_EXCEPTION or CUEST_STATUS_UNKNOWN_ERROR otherwise.