Function DP_DeepPotComputeCanonicalGraphGPU

Function DP_DeepPotComputeCanonicalGraphGPU#

Function Documentation#

void DP_DeepPotComputeCanonicalGraphGPU(DP_DeepPot *dp, double *d_atom_energy, double *d_force, double *d_atom_virial, const int64_t *d_atype, const int64_t *d_source, const float *d_edge_vec, const int64_t *d_destination_row_ptr, const int64_t *d_source_row_ptr, const int64_t *d_source_order, int nloc, int nall_nodes, int64_t edge_storage)#

Evaluate a compact canonical graph on the model device.

Since

API version 28

Parameters:

  • dp – [in] The DP to use.

  • d_atom_energy – [out] Per-local-atom energy, shape (nloc).

  • d_force – [out] Per-node force, shape (nall_nodes, 3).

  • d_atom_virial – [out] Per-node virial, shape (nall_nodes, 9).

  • d_atype – [in] Per-node atom types, shape (nall_nodes).

  • d_source – [in] Source node per edge storage slot.

  • d_edge_vec – [in] FP32 edge vectors, shape (edge_storage, 3).

  • d_destination_row_ptr – [in] Destination CSR offsets.

  • d_source_row_ptr – [in] Source CSR offsets.

  • d_source_order – [in] Source-grouped edge storage positions.

  • nloc – [in] Number of owned local nodes.

  • nall_nodes – [in] Total local-plus-halo node count.

  • edge_storage – [in] Number of edge storage slots.