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Fix GPU MPI coords device pointer bug #186

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Merged
awvwgk merged 1 commit into from
Mar 16, 2026
Merged

Fix GPU MPI coords device pointer bug #186

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10 changes: 9 additions & 1 deletion src/xc_integrator/replicated/device/incore_replicated_xc_device_integrator_onedft.hpp
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Original file line number Diff line number Diff line change
Expand Up @@ -193,14 +193,22 @@ eval_exc_vxc_onedft_( int64_t m, int64_t n,
(is_gga || is_mgga) ? dden_eval.data() : nullptr,
is_mgga ? tau.data() : nullptr,
grid_coords.data(), grid_weights.data() );
// Build host coords from molecule (avoids passing GPU pointer with CPU TensorOptions)
std::vector<double> host_coords(natoms * 3);
for (size_t i = 0; i < natoms; i++) {
host_coords[3*i] = mol[i].x;
host_coords[3*i+1] = mol[i].y;
host_coords[3*i+2] = mol[i].z;
}

int total_npts_sum = mpi_gather_onedft_inputs_gpu(den_eval, dden_eval, tau, grid_coords, grid_weights,
total_npts, world_rank, world_size, recvcounts, displs);
if (world_rank == 0) {
auto options = torch::TensorOptions().dtype(torch::kFloat64).device(torch::kCPU);
features_dict = prepare_onedft_features(
natoms, total_npts_sum, ndm, options, feature_keys, den_eval.data(),
dden_eval.data(), tau.data(), grid_coords.data(), grid_weights.data(),
device_data_ptr->coords_device_data()
host_coords.data()
);
}
}
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