Kinetic#

cuest.bindings.cuestKineticComputeWorkspaceQuery(
*,
handle: cuest.bindings.cuest.cuestHandle,
plan: cuest.bindings.cuest.cuestOEIntPlanHandle,
parameters: cuest.bindings.cuest.Parameters,
temporaryWorkspaceDescriptor: int,
outTMatrix: cuest.bindings.cuest.Pointer,
) → cuest.bindings.cuest.CuestStatus#

Query the temporary workspace required (in bytes) for kinetic energy matrix calculation.

This function computes the workspace requirements for a kinetic energy matrix calculation. Fill the provided workspace descriptor with host and device buffer sizes required. The outTMatrix pointer may be NULL.

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]cuestKineticComputeParameters_t

Parameters object. Must not be NULL.

temporaryWorkspaceDescriptor[out]cuestWorkspaceDescriptor

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

outTMatrixPointer

Optional buffer for computed kinetic matrix

Returns#

status[out]cuestStatus_t
cuest.bindings.cuestKineticCompute(
*,
handle: cuest.bindings.cuest.cuestHandle,
plan: cuest.bindings.cuest.cuestOEIntPlanHandle,
parameters: cuest.bindings.cuest.Parameters,
temporaryWorkspace: int,
outTMatrix: cuest.bindings.cuest.Pointer,
) → cuest.bindings.cuest.CuestStatus#

Compute the atomic orbital kinetic energy matrix (T-matrix) using the supplied integral plan.

The output buffer must be preallocated by the user and have space for (nao × nao) doubles, where nao is the number of atomic orbitals in the basis. All required temporary workspace must be allocated before calling this function, using the size returned from cuestKineticComputeWorkspaceQuery(). All pointers must be valid and not NULL.

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]cuestKineticComputeParameters_t

Parameters object. Must not be NULL.

temporaryWorkspace[in]Workspace

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

outTMatrix[out]Pointer

Output buffer for computed kinetic 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.cuestKineticDerivativeComputeWorkspaceQuery(
*,
handle: cuest.bindings.cuest.cuestHandle,
plan: cuest.bindings.cuest.cuestOEIntPlanHandle,
parameters: cuest.bindings.cuest.Parameters,
temporaryWorkspaceDescriptor: int,
densityMatrix: cuest.bindings.cuest.Pointer,
outGradient: cuest.bindings.cuest.Pointer,
) → cuest.bindings.cuest.CuestStatus#

Query the temporary workspace required (in bytes) for a kinetic energy gradient computation.

This function determines the workspace required for a kinetic energy gradient evaluation with a given plan. The output descriptor is filled on success.

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]cuestKineticDerivativeComputeParameters_t

Parameters object. Must not be NULL.

temporaryWorkspaceDescriptor[out]WorkspaceDescriptor

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

densityMatrixPointer

Optional density matrix

outGradientPointer

Optional output gradient

Returns#

status[out]cuestStatus_t
cuest.bindings.cuestKineticDerivativeCompute(
*,
handle: cuest.bindings.cuest.cuestHandle,
plan: cuest.bindings.cuest.cuestOEIntPlanHandle,
parameters: cuest.bindings.cuest.Parameters,
temporaryWorkspace: int,
densityMatrix: cuest.bindings.cuest.Pointer,
outGradient: cuest.bindings.cuest.Pointer,
) → cuest.bindings.cuest.CuestStatus#

Compute the gradient (nuclear derivative) of the AO kinetic energy matrix (T) with respect to atomic positions, contracted with a density matrix.

The user must provide a preallocated density matrix (size: nao × nao) and a preallocated output gradient buffer (size: natom × 3). All required temporary workspace must be sized and allocated using the query function below.

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]cuestKineticDerivativeComputeParameters_t

Parameters object. Must not be NULL.

temporaryWorkspace[in]Workspace

Temporary workspace buffers (preallocated for this operation). 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#

status[out]cuestStatus_t