Angular Momentum#

cuest.bindings.cuestAngularMomentumComputeWorkspaceQuery(
*,
handle: cuest.bindings.cuest.cuestHandle,
plan: cuest.bindings.cuest.cuestOEIntPlanHandle,
parameters: cuest.bindings.cuest.Parameters,
temporaryWorkspaceDescriptor: int,
component: int,
origin: collections.abc.Sequence[float],
outMatrix: cuest.bindings.cuest.Pointer,
) → cuest.bindings.cuest.CuestStatus#

Query the temporary workspace required (in bytes) for angular momentum matrix calculation.

This function computes the workspace requirements for a requested angular momentum calculation. Fill the provided workspace descriptor with host and device buffer sizes required. The outMatrix pointer may be NULL.

The angular momentum operator is specified by the cuestAngularMomentumComputeParametersComponent_t enum. The operator origin may not be NULL during the WorkspaceQuery.

Parameters#

handle[in]cuestHandle

cuEST handle. Must not be NULL.

plan[in]cuestOEIntPlanHandle

One-electron integral computation plan (opaque handle). Must not be NULL.

parameters[in]cuestAngularMomentumComputeParameters_t

Parameters object. Must not be NULL.

temporaryWorkspaceDescriptor[out]cuestWorkspaceDescriptor

Output descriptor for temporary workspace sizes. Must not be NULL.

component[in]cuestAngularMomentumComputeParametersComponent

Specifies the operator: \(L_x\), \(L_y\), or \(L_z\).

origin[in]List[float]

List of length 3 specifying the cartesian coordinates of the origin, on the CPU. Must not be NULL.

outMatrixPointer

Optional buffer for computed angular momentum matrix

Returns#

status[out]cuestStatus_t
cuest.bindings.cuestAngularMomentumCompute(
*,
handle: cuest.bindings.cuest.cuestHandle,
plan: cuest.bindings.cuest.cuestOEIntPlanHandle,
parameters: cuest.bindings.cuest.Parameters,
temporaryWorkspace: int,
component: int,
origin: collections.abc.Sequence[float],
outMatrix: cuest.bindings.cuest.Pointer,
) → cuest.bindings.cuest.CuestStatus#

Compute the atomic orbital angular momentum matrix using the provided OEIntPlan.

The output buffer must be preallocated and sized for (nao × nao) elements, where nao is the number of atomic orbitals in the basis. Temporary workspace must be allocated using size returned by cuestAngularMomentumComputeWorkspaceQuery().

The angular momentum operator is specified by the cuestAngularMomentumComputeParametersComponent_t enum. The operator origin is specified via the origin argument.

Parameters#

handle[in]cuestHandle

cuEST handle. Must not be NULL.

plan[in]cuestOEIntPlanHandle

One-electron integral computation plan (opaque handle). Must not be NULL.

parameters[in]cuestAngularMomentumComputeParameters_t

Parameters object. Must not be NULL.

temporaryWorkspace[in]Workspace

Temporary workspace buffers for computation (preallocated). Must not be NULL.

component[in]cuestAngularMomentumComputeParametersComponent

Specifies the operator: \(L_x\), \(L_y\), or \(L_z\).

origin[in]List[float]

List of length 3 specifying the cartesian coordinates of the origin, on the CPU. Must not be NULL.

outMatrix[out]Pointer

Output buffer for computed angular momentum matrix elements (size: nao × nao) on the GPU. Must not be NULL. Elements of this array are overwritten by the calculation results.

Returns#

status[out]cuestStatus_t
cuest.bindings.cuestAngularMomentumDerivativeComputeWorkspaceQuery(
*,
handle: cuest.bindings.cuest.cuestHandle,
plan: cuest.bindings.cuest.cuestOEIntPlanHandle,
parameters: cuest.bindings.cuest.Parameters,
temporaryWorkspaceDescriptor: int,
component: int,
origin: collections.abc.Sequence[float],
densityMatrix: cuest.bindings.cuest.Pointer,
outGradient: cuest.bindings.cuest.Pointer,
) → cuest.bindings.cuest.CuestStatus#

Query the temporary workspace required (in bytes) for angular momentum gradient calculation.

This function computes the workspace requirements of a single gradient evaluation, based on the supplied plan and dimensions. The workspace descriptor is filled with host and device memory requirements. Output buffers may be NULL for the purposes of the query.

The angular momentum operator is specified by the cuestAngularMomentumComputeParametersComponent_t enum. The operator origin may not be NULL during the WorkspaceQuery.

Parameters#

handle[in]cuestHandle

cuEST handle. Must not be NULL.

plan[in]cuestOEIntPlanHandle

One-electron integral computation plan (opaque handle). Must not be NULL.

parameters[in]cuestAngularMomentumDerivativeComputeParameters_t

Parameters object. Must not be NULL.

temporaryWorkspaceDescriptor[out]cuestWorkspaceDescriptor

Output descriptor for temporary workspace sizes. Must not be NULL.

component[in]cuestAngularMomentumComputeParametersComponent

Specifies the operator: \(L_x\), \(L_y\), or \(L_z\).

origin[in]List[float]

List of length 3 specifying the cartesian coordinates of the origin, on the CPU. Must not be NULL.

densityMatrixPointer

Optional density matrix

outGradientPointer

Optional output gradient

Returns#

status[out]cuestStatus_t
cuest.bindings.cuestAngularMomentumDerivativeCompute(
*,
handle: cuest.bindings.cuest.cuestHandle,
plan: cuest.bindings.cuest.cuestOEIntPlanHandle,
parameters: cuest.bindings.cuest.Parameters,
temporaryWorkspace: int,
component: int,
origin: collections.abc.Sequence[float],
densityMatrix: cuest.bindings.cuest.Pointer,
outGradient: cuest.bindings.cuest.Pointer,
) → cuest.bindings.cuest.CuestStatus#

Compute the electronic gradient (derivative) of the atomic orbital angular momentum matrix using the supplied integral plan and density matrix.

Both the input density matrix and the output gradient must be preallocated. The density matrix must be a nao x nao array and the output gradient must have space for (natom x 3) elements, where nao is the number of atomic orbitals and natom the number of atoms in the system. All required temporary workspace must be allocated by the user prior to calling this function.

The angular momentum operator is specified by the cuestAngularMomentumComputeParametersComponent_t enum. The operator origin is specified via the origin argument.

Parameters#

handle[in]cuestHandle

cuEST handle. Must not be NULL.

plan[in]cuestOEIntPlanHandle

One-electron integral computation plan (opaque handle). Must not be NULL.

parameters[in]cuestAngularMomentumDerivativeComputeParameters_t

Parameters object. Must not be NULL.

temporaryWorkspace[in]Workspace

Temporary workspace buffers (preallocated for this operation). Must not be NULL.

component[in]cuestAngularMomentumComputeParametersComponent

Specifies the operator: \(L_x\), \(L_y\), or \(L_z\).

origin[in]List[float]

List of length 3 specifying the cartesian coordinates of the origin, on the CPU. Must not be NULL.

densityMatrix[in]Pointer

Input density matrix (size: nao × nao) on the GPU. Must not be NULL.

outGradient[out]Pointer

Output gradient (size: natom × 3) on the GPU. Must not be NULL. Elements of this array are overwritten by the calculation results.

Returns#

statuscuestStatus_t