Exchange/Correlation Integral Plan#
- cuest.bindings.cuestXCIntPlanCreate(
- *,
- handle: cuest.bindings.cuest.cuestHandle,
- basis: cuest.bindings.cuest.cuestAOBasisHandle,
- grid: cuest.bindings.cuest.cuestMolecularGridHandle,
- functional: cuestXCIntPlanParametersFunctional_t,
- parameters: cuest.bindings.cuest.Parameters,
- persistentWorkspace: int,
- temporaryWorkspace: int,
- outPlan: cuest.bindings.cuest.cuestXCIntPlanHandle,
Build a plan for exchange-correlation integral evaluation.
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.
- grid[in]cuestMolecularGridHandle
Molecular grid handle. Must not be NULL.
- functional[in]CuestXCIntPlanParametersFunctional
XC functional. Must not be NULL.
- parameters[in]cuestXCIntPlanParameters
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]cuestXCIntPlanHandle
Output pointer for the XC integral plan handle. Must not be NULL.
Returns#
- status[out]cuestStatus_t
CUEST_STATUS_SUCCESSon success;CUEST_STATUS_INVALID_HANDLEif the cuEST handle is NULL;CUEST_STATUS_NULL_POINTERif any required pointer is NULL;CUEST_STATUS_INVALID_TYPEif opaque handles are not the correct type.CUEST_STATUS_INVALID_ARGUMENTif the functional does not exist.CUEST_STATUS_EXCEPTIONorCUEST_STATUS_UNKNOWN_ERRORotherwise.
- cuest.bindings.cuestXCIntPlanCreateWorkspaceQuery(
- *,
- handle: cuest.bindings.cuest.cuestHandle,
- basis: cuest.bindings.cuest.cuestAOBasisHandle,
- grid: cuest.bindings.cuest.cuestMolecularGridHandle,
- functional: cuestXCIntPlanParametersFunctional_t,
- parameters: cuest.bindings.cuest.Parameters,
- persistentWorkspaceDescriptor: int,
- temporaryWorkspaceDescriptor: int,
- outPlan: cuest.bindings.cuest.cuestXCIntPlanHandle,
Query workspace sizes for creating an exchange-correlation integral plan.
Determines persistent and temporary buffer sizes by simulating allocation logic Output descriptors are filled on success.
Parameters#
- handle[in]cuestHandle
cuEST handle. Must not be NULL.
- basis[in]cuestAOBasisHandle
AO basis set handle. Must not be NULL.
- grid[in]cuestMolecularGridHandle
Molecular grid handle. Must not be NULL.
- functional[in]CuestXCIntPlanParametersFunctional
XC functional. Must not be NULL.
- parameters[in]cuestXCIntPlanParameters
Plan parameter structure. Must not be NULL.
- persistentWorkspaceDescriptor [out]WorkspaceDescriptor
Output descriptor for persistent buffers. Must not be NULL.
- temporaryWorkspaceDescriptor [out]WorkspaceDescriptor
Output descriptor for temporary buffers. Must not be NULL.
- outPlan [in]CuestXCIntPlanHandle
Output pointer for the XC integral plan handle. May be NULL.
Returns#
- status[out]cuestStatus_t
CUEST_STATUS_SUCCESSon success;CUEST_STATUS_INVALID_HANDLEif the cuEST handle is NULL;CUEST_STATUS_NULL_POINTERif any required pointer is NULL;CUEST_STATUS_INVALID_TYPEif opaque handles are not the correct type.CUEST_STATUS_EXCEPTIONorCUEST_STATUS_UNKNOWN_ERRORotherwise.
- cuest.bindings.cuestXCIntPlanDestroy(
- *,
- handle: cuest.bindings.cuest.cuestXCIntPlanHandle,
Destroy/free an exchange-correlation integral plan and all resources.
The plan handle and its memory must not be used after destruction.
Parameters#
- handle[in]cuestXCIntPlanHandle
XC integral plan handle to destroy. Must not be NULL.
Returns#
- status[out]cuestStatus_t
CUEST_STATUS_SUCCESSon success;CUEST_STATUS_NULL_POINTERif the plan handle is NULL;CUEST_STATUS_INVALID_TYPEif the plan handle is not the correct type.CUEST_STATUS_EXCEPTIONorCUEST_STATUS_UNKNOWN_ERRORotherwise.