Overlap#

group Overlap

Functions

cuestStatus_t cuestOverlapCompute(
cuestHandle_t handle,
const cuestOEIntPlan_t plan,
const cuestOverlapComputeParameters_t parameters,
cuestWorkspace_t *temporaryWorkspace,
double *outSMatrix
)#

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] cuEST handle. Must not be NULL.

  • plan – [in] One-electron integral computation plan (opaque handle). Must not be NULL.

  • parameters – [in] Compute parameters (cuestOverlapComputeParameters_t). Must not be NULL

  • temporaryWorkspace – [in] Temporary workspace buffers for computation (preallocated). Must not be NULL.

  • outSMatrix – [out] Output GPU buffer for computed overlap matrix elements [size: nao × nao]. Must not be NULL. Elements of this array are overwritten by the calculation results.

Returns:

  • 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_EXCEPTION or CUEST_STATUS_UNKNOWN_ERROR otherwise.

cuestStatus_t cuestOverlapComputeWorkspaceQuery(
cuestHandle_t handle,
const cuestOEIntPlan_t plan,
const cuestOverlapComputeParameters_t parameters,
cuestWorkspaceDescriptor_t *temporaryWorkspaceDescriptor,
double *outSMatrix
)#

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] cuEST handle. Must not be NULL.

  • plan – [in] One-electron integral computation plan (opaque handle). Must not be NULL.

  • parameters – [in] Compute parameters (cuestOverlapComputeParameters_t). Must not be NULL

  • temporaryWorkspaceDescriptor – [out] Output descriptor for temporary workspace sizes. Must not be NULL.

  • outSMatrix – [in] User matrix buffer (may be NULL during the workspace query).

Returns:

  • 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_EXCEPTION or CUEST_STATUS_UNKNOWN_ERROR otherwise.

group OverlapGrad

Functions

cuestStatus_t cuestOverlapDerivativeCompute(
cuestHandle_t handle,
const cuestOEIntPlan_t plan,
const cuestOverlapDerivativeComputeParameters_t parameters,
cuestWorkspace_t *temporaryWorkspace,
const double *densityMatrix,
double *outGradient
)#

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 an (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] cuEST handle. Must not be NULL.

  • plan – [in] One-electron integral computation plan (opaque handle). Must not be NULL.

  • parameters – [in] Compute parameters (cuestOverlapDerivativeComputeParameters_t). Must not be NULL

  • temporaryWorkspace – [in] Temporary workspace buffers for computation (preallocated). Must not be NULL.

  • densityMatrix – [in] Pointer to input density matrix [size: nao × nao]. GPU array. Must not be NULL.

  • outGradient – [out] Pointer to GPU buffer for computed gradients [size: natom × 3]. Must not be NULL. Elements of this array are overwritten by the calculation results.

Returns:

  • 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_EXCEPTION or CUEST_STATUS_UNKNOWN_ERROR otherwise.

cuestStatus_t cuestOverlapDerivativeComputeWorkspaceQuery(
cuestHandle_t handle,
const cuestOEIntPlan_t plan,
const cuestOverlapDerivativeComputeParameters_t parameters,
cuestWorkspaceDescriptor_t *temporaryWorkspaceDescriptor,
const double *densityMatrix,
double *outGradient
)#

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] cuEST handle. Must not be NULL.

  • plan – [in] One-electron integral computation plan (opaque handle). Must not be NULL.

  • parameters – [in] Compute parameters (cuestOverlapDerivativeComputeParameters_t). Must not be NULL

  • temporaryWorkspaceDescriptor – [out] Output descriptor for temporary workspace sizes. Must not be NULL.

  • densityMatrix – [in] Optional density matrix pointer (may be NULL).

  • outGradient – [in] Optional buffer for computed gradient (may be NULL).

Returns:

  • 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_EXCEPTION or CUEST_STATUS_UNKNOWN_ERROR otherwise.