From 74702c274c646b9c7a6a94240a745686f8b7cbc4 Mon Sep 17 00:00:00 2001 From: Clang Robot Date: Mon, 11 Sep 2023 13:48:18 +0000 Subject: [PATCH] Committing clang-format changes --- include/macis/asci/determinant_search.hpp | 10 +++++----- include/macis/asci/grow.hpp | 2 +- include/macis/gf/bandlan.hpp | 14 +++++++------- 3 files changed, 13 insertions(+), 13 deletions(-) diff --git a/include/macis/asci/determinant_search.hpp b/include/macis/asci/determinant_search.hpp index c025469d..486aa557 100644 --- a/include/macis/asci/determinant_search.hpp +++ b/include/macis/asci/determinant_search.hpp @@ -539,12 +539,12 @@ std::vector> asci_search( // and keep only the duplicate with positive coefficient. keep_only_largest_copy_asci_pairs(asci_pairs); - //asci_pairs.erase(std::partition(asci_pairs.begin(), asci_pairs.end(), - // [](const auto& p) { return p.rv < 0.0; }), - // asci_pairs.end()); + // asci_pairs.erase(std::partition(asci_pairs.begin(), asci_pairs.end(), + // [](const auto& p) { return p.rv < 0.0; }), + // asci_pairs.end()); // Only do top-K on (ndets_max - ncdets) b/c CDETS will be added later - //const size_t top_k_elements = ndets_max - ncdets; + // const size_t top_k_elements = ndets_max - ncdets; const size_t top_k_elements = ndets_max; auto keep_large_en = clock_type::now(); @@ -651,7 +651,7 @@ std::vector> asci_search( [](auto x) { return x.state; }); // Insert the CDETS back in - //new_dets.insert(new_dets.end(), cdets_begin, cdets_end); + // new_dets.insert(new_dets.end(), cdets_begin, cdets_end); new_dets.shrink_to_fit(); logger->info(" * New Dets Mem = {:.2e} GiB", to_gib(new_dets)); diff --git a/include/macis/asci/grow.hpp b/include/macis/asci/grow.hpp index 757f17a2..5833fb39 100644 --- a/include/macis/asci/grow.hpp +++ b/include/macis/asci/grow.hpp @@ -62,7 +62,7 @@ auto asci_grow(ASCISettings asci_settings, MCSCFSettings mcscf_settings, logger->trace(" * ASCI_ITER_DUR = {:.2e} ms", ai_dur.count()); if(ndets_new > wfn.size()) logger->info("Wavefunction didn't grow enough..."); - //throw std::runtime_error("Wavefunction didn't grow enough..."); + // throw std::runtime_error("Wavefunction didn't grow enough..."); logger->info(fmt_string, iter++, E, E - E0, wfn.size()); if(asci_settings.grow_with_rot and diff --git a/include/macis/gf/bandlan.hpp b/include/macis/gf/bandlan.hpp index b03cefe3..c3603b13 100644 --- a/include/macis/gf/bandlan.hpp +++ b/include/macis/gf/bandlan.hpp @@ -214,13 +214,13 @@ void BandLan(const Functor &H, std::vector &qs, std::vector &bandH, bandH[(it - 1) * nLanIts + it + nbands - 1]; true_indx[it + nbands] = next_indx; if(std::abs(bandH[(it - 1) * nLanIts + it + nbands - 1]) < thres) { - //std::cout - // << "BAND LANCZOS STOPPED PREMATURELY DUE TO SMALL NORM! NAMELY " - // << bandH[(it - 1) * nLanIts + it + nbands - 1] - // << ", STOPPED AT ITERATION: " << it << std::endl; - //nLanIts = it; - //bandH.resize(nLanIts * nLanIts); - //break; + // std::cout + // << "BAND LANCZOS STOPPED PREMATURELY DUE TO SMALL NORM! NAMELY " + // << bandH[(it - 1) * nLanIts + it + nbands - 1] + // << ", STOPPED AT ITERATION: " << it << std::endl; + // nLanIts = it; + // bandH.resize(nLanIts * nLanIts); + // break; blas::scal(N, 0., qs.data() + true_indx[it + nbands] * N, 1); std::cout << "FOUND A ZERO VECTOR AT POSITION " << next_indx << std::endl;