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Added print to show % of wfn in core dets in ASCI search
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include/macis/asci/determinant_search.hpp

Lines changed: 3 additions & 0 deletions
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@@ -453,6 +453,9 @@ std::vector<wfn_t<N>> asci_search(
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ncdets, ndets_max, asci_settings.h_el_tol, asci_settings.rv_prune_tol);
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logger->info(" MAX_RV_SIZE = {}, JUST_SINGLES = {}",
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asci_settings.pair_size_max, asci_settings.just_singles);
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logger->info(" CDET_SUM = {:.2e}",
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std::accumulate(C.begin(),C.begin() + ncdets, 0.0,
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[](auto s, auto c){ return s + c*c; }));
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MACIS_MPI_CODE(MPI_Barrier(comm);)
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auto asci_search_st = clock_type::now();

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