Density Fitting Integral Plan#
- cuest.bindings.cuestDFIntPlanCreateWorkspaceQuery(
- *,
- handle: cuest.bindings.cuest.cuestHandle,
- primaryBasis: cuest.bindings.cuest.cuestAOBasisHandle,
- auxiliaryBasis: cuest.bindings.cuest.cuestAOBasisHandle,
- pairList: cuest.bindings.cuest.cuestAOPairListHandle,
- parameters: cuest.bindings.cuest.Parameters,
- persistentWorkspaceDescriptor: int,
- temporaryWorkspaceDescriptor: int,
- outPlan: cuest.bindings.cuest.cuestDFIntPlanHandle,
Query workspace sizes for creating a density-fitted integral plan.
Simulates all allocations for DF plan, returning size requirements. Output descriptors are filled on success.
Parameters#
- handle[in]CuestHandle
cuEST handle. Must not be NULL.
- primaryBasis[in]CuestAOBasisHandle
AO basis set for primary orbitals. Must not be NULL.
- auxiliaryBasis[in]CuestAOBasisHandle
AO basis set for auxiliary/fitting orbitals. Must not be NULL.
- pairList[in]CuestAOPairListHandle
AO pair list handle. Must not be NULL.
- parameters[in]CuestDFIntPlanParametersHandle
Density-fitting parameters 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]CuestDFIntPlanHandle
Output pointer for DF 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.cuestDFIntPlanCreate(
- *,
- handle: cuest.bindings.cuest.cuestHandle,
- primaryBasis: cuest.bindings.cuest.cuestAOBasisHandle,
- auxiliaryBasis: cuest.bindings.cuest.cuestAOBasisHandle,
- pairList: cuest.bindings.cuest.cuestAOPairListHandle,
- parameters: cuest.bindings.cuest.Parameters,
- persistentWorkspace: int,
- temporaryWorkspace: int,
- outPlan: cuest.bindings.cuest.cuestDFIntPlanHandle,
Build a density-fitted integral plan (DF) for atomic orbitals.
Constructs all needed metric arrays and three-center integrals. All handles and buffers must be valid. Workspace buffers must be preallocated using sizes from workspace query.
Parameters#
- handle[in]CuestHandle
cuEST handle. Must not be NULL.
- primaryBasis[in]CuestAOBasisHandle
AO basis set for primary orbitals. Must not be NULL.
- auxiliaryBasis[in]CuestAOBasisHandle
AO basis set for auxiliary/fitting orbitals. Must not be NULL.
- pairList[in]CuestAOPairListHandle
AO pair list handle. Must not be NULL.
- parameters[in]CuestDFIntPlanParametersHandle
Density-fitting parameters structure. Must not be NULL.
- persistentWorkspace[in]Workspace
Workspace for persistent buffers. Must not be NULL.
- temporaryWorkspace[in]Workspace
Workspace for temporary buffers. Must not be NULL.
- outPlan[out]CuestDFIntPlanHandle
Output pointer for DF 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_EXCEPTIONorCUEST_STATUS_UNKNOWN_ERRORotherwise.
- cuest.bindings.cuestDFIntPlanDestroy(
- *,
- handle: cuest.bindings.cuest.cuestDFIntPlanHandle,
Destroy/free a density-fitted integral plan and all resources.
The plan handle and its memory must not be used after destruction.
Parameters#
- handle[in]CuestDFIntPlanHandle
DF 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.