Effective Core Potentials#

cuest.bindings.cuestECPShellCreate( *, handle: cuest.bindings.cuest.cuestHandle, L: int, numPrimitive: int, radialPowers: list[int], coefficients: list[float], exponents: list[float], parameters: cuest.bindings.cuest.Parameters, outECPShell: cuest.bindings.cuest.cuestECPShellHandle, ) → cuest.bindings.cuest.CuestStatus#

Create an ECP shell object with specified parameters.

Parameters#

handle[in]cuestHandle: cuEST handle. Must not be NULL.
L[in]int: Angular momentum quantum number (s=0, p=1, d=2, etc).
numPrimitive[in]int: Number of primitives; must be greater than zero.
radialPowers[in]List[int]: Pointer to array (size: numPrimitive) on the CPU containing radial powers. Must not be NULL.
coefficients[in]List[float]: Pointer to array (size: numPrimitive) on the CPU containing coefficients. Must not be NULL.
exponents[in]List[float]: Pointer to array (size: numPrimitive) on the CPU containing exponents. Must not be NULL.
parameters[in]cuestECPShellParameters: Handle to cuestECPShellParameters. Must not be NULL.
outECPShell[out]cuestECPShellHandle: Pointer to output shell object; receives opaque handle on success. Must not be NULL.

All objects on CPU.

Returns#

status[out]CuestStatus

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 the cuEST handle or parameters are not of the correct type;
CUEST_STATUS_INVALID_ARGUMENT if numPrimitive is zero;
CUEST_STATUS_EXCEPTION for unexpected error;
CUEST_STATUS_UNKNOWN_ERROR for non-std exceptions.

cuest.bindings.cuestECPShellDestroy( *, handle: cuest.bindings.cuest.cuestECPShellHandle, ) → cuest.bindings.cuest.CuestStatus#

Destroy an ECP shell object.

Parameters#

handle[in]cuestECPShellHandle: Pointer to ECP shell object to destroy. Must not be NULL.

Returns#

status[out]CuestStatus

CUEST_STATUS_SUCCESS on success;
CUEST_STATUS_NULL_POINTER if the ECP shell handle is NULL;
CUEST_STATUS_INVALID_TYPE if the ECP shell handle is not of the correct type;
CUEST_STATUS_EXCEPTION for unexpected error;
CUEST_STATUS_UNKNOWN_ERROR for non-std exceptions.

cuest.bindings.cuestECPAtomCreate( *, handle: cuest.bindings.cuest.cuestHandle, numElectrons: int, numShells: int, shells: list[cuest.bindings.cuest.cuestECPShellHandle], topShell: cuest.bindings.cuest.cuestECPShellHandle, parameters: cuest.bindings.cuest.Parameters, outECPAtom: cuest.bindings.cuest.cuestECPAtomHandle, ) → cuest.bindings.cuest.CuestStatus#

Create an ECP atom object with specified parameters.

Parameters#

handle[in]cuestHandle: cuEST handle. Must not be NULL.
numElectrons[in]int: Number of electrons.
numShells[in]int: Number of shells.
shells[in]List[cuestECPShellHandle]: List of ECP shell handles.
topShell[in]cuestECPShellHandle: ECP shell handle for the top shell.
parameters[in]cuestECPAtomParameters: Handle to cuestECPAtomParameters. Must not be NULL.
outECPAtom[out]cuestECPAtomHandle: Pointer to output ECP atom object; receives opaque handle on success. Must not be NULL.

Returns#

status[out]CuestStatus

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 the cuEST handle or parameters are not of the correct type;
CUEST_STATUS_INVALID_ARGUMENT if numElectrons is zero;
CUEST_STATUS_EXCEPTION for unexpected error;
CUEST_STATUS_UNKNOWN_ERROR for non-std exceptions.

cuest.bindings.cuestECPAtomDestroy( *, handle: cuest.bindings.cuest.cuestECPAtomHandle, ) → cuest.bindings.cuest.CuestStatus#

Destroy an ECP atom object.

Parameters#

handle[in]cuestECPAtomHandle: Pointer to ECP atom object to destroy. Must not be NULL.

Returns#

status[out]CuestStatus

CUEST_STATUS_SUCCESS on success;
CUEST_STATUS_NULL_POINTER if the ECP atom handle is NULL;
CUEST_STATUS_INVALID_TYPE if the ECP atom handle is not of the correct type;
CUEST_STATUS_EXCEPTION or CUEST_STATUS_UNKNOWN_ERROR on error.