Overlap#

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

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

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

Parameters#

handle[in]cuestHandle

cuEST handle. Must not be NULL.

plan[in]cuestOEIntPlanHandle

One-electron integral computation plan (opaque handle).

parameters[in]cuestOverlapComputeParameters_t

Parameters object. Must not be NULL.

temporaryWorkspaceDescriptor[out]cuestWorkspaceDescriptor

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

outSMatrix[in]Pointer

Optional buffer for computed overlap matrix

Returns#

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

Compute the atomic orbital overlap matrix (S) using the provided overlap plan.

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 cuestOverlapComputeWorkspaceQuery().

Parameters#

handle[in]cuestHandle

cuEST handle. Must not be NULL.

plan[in]cuestOEIntPlanHandle

One-electron integral computation plan (opaque handle).

parameters[in]cuestOverlapComputeParameters_t

Parameters object. Must not be NULL.

temporaryWorkspace[in]Workspace

Temporary workspace buffers for computation (preallocated).

outSMatrix[out]Pointer

Output buffer for computed overlap 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.cuestOverlapDerivativeComputeWorkspaceQuery(
*,
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 overlap matrix 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.

Parameters#

handle[in]cuestHandle

cuEST handle. Must not be NULL.

plan[in]cuestOEIntPlanHandle

One-electron integral computation plan (opaque handle).

parameters[in]cuestOverlapDerivativeComputeParameters_t

Parameters object. Must not be NULL.

temporaryWorkspaceDescriptor[out]cuestWorkspaceDescriptor

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

densityMatrix[in]Pointer

Optional density matrix

outGradient[in]Pointer

Optional output gradient

Returns#

status[out]cuestStatus_t
cuest.bindings.cuestOverlapDerivativeCompute(
*,
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 electronic gradient (derivative) of the atomic orbital overlap 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.

Parameters#

handle[in]cuestHandle

cuEST handle. Must not be NULL.

plan[in]cuestOEIntPlanHandle

One-electron integral computation plan (opaque handle).

parameters[in]cuestOverlapDerivativeComputeParameters_t

Parameters object. Must not be NULL.

temporaryWorkspace[in]Workspace

Temporary workspace buffers (preallocated for this operation).

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