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Fix threading #108

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Merged
msricher merged 2 commits into from
Aug 18, 2025
Merged

Fix threading #108

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d483b99
Fix integer division in end_chunk_idx
peter-reinholdt Aug 18, 2025
8bff23b
Fix data race
peter-reinholdt Aug 18, 2025
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2 changes: 1 addition & 1 deletion pyci/src/common.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -30,7 +30,7 @@ long get_num_threads(void) {
}

long end_chunk_idx(const long thread_idx, const long num_threads, const long sideLength) {
return ceil(sqrt(thread_idx / num_threads) * sideLength);
return ceil(static_cast<double>(thread_idx) / static_cast<double>(num_threads) * sideLength);
}

void set_num_threads(const long n) {
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8 changes: 3 additions & 5 deletions pyci/src/hci.cpp
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Expand Up @@ -267,11 +267,9 @@ long add_hci(const SQuantOp &ham, WfnType &wfn, const double *coeffs, const doub
v_threads.emplace_back(&hci_thread<WfnType>, std::ref(ham), std::ref(wfn),
std::ref(v_wfns.back()), coeffs, eps, start, end);
}
long n = 0;
for (auto &thread : v_threads) {
thread.join();
wfn.add_dets_from_wfn(v_wfns[n++]);
}
for (auto &thread : v_threads) thread.join();
for (auto &wf : v_wfns) wfn.add_dets_from_wfn(wf);

return wfn.ndet - ndet_old;
}

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