Effective Core Potentials

cuest.bindings.cuestECPShellCreate(

*,

handle: cuest.bindings.cuest.cuestHandle,

L: int,

numPrimitive: int,

radialPowers: collections.abc.Sequence[int],

coefficients: collections.abc.Sequence[float],

exponents: collections.abc.Sequence[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. Elements must be non-negative (>= 0). 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. Elements must be strictly positive and finite (> 0). 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, or if any exponent is not strictly positive and finite (> 0);

• 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: collections.abc.Sequence[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. Must be greater than zero and even.

numShells[in]int

Number of shells for this atom with angular momentum L < L_max. Must be greater than zero. L_max is equal to numShells.

shells[in]List[cuestECPShellHandle]

List of ECP shell handles, on the CPU. None of the entries may be NULL. The list must contain exactly one shell per angular momentum in ascending order, i.e. the entry at index i must have L == i.

topShell[in]cuestECPShellHandle

ECP shell handle for the top shell (angular momentum L = L_max = numShells). Must not be NULL.

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 opaque handles are not the correct type;

• CUEST_STATUS_INVALID_ARGUMENT if numElectrons is zero or numShells is zero;

• CUEST_STATUS_EXCEPTION if numElectrons is odd, a shell is out of order (shells[i] with L != i), or topShell does not have L == numShells;

• 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.