From 6ea82da104212ae2bf79c53dcc13e7814424e346 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Jean-S=C3=A9bastien=20Caux?= Date: Fri, 7 Apr 2023 09:57:54 +0200 Subject: [PATCH] Fix uncommitted changes from previously --- Makefile | 4 +- include/ABACUS_Scan.h | 30 +++++++--- include/ABACUS_Utils.h | 6 ++ scripts/Histograms.py | 2 +- src/SCAN/General_Scan.cc | 72 +++++++++++++++++------- src/SCAN/Scan_Info.cc | 12 ++-- src/UTILS/Data_File_Name.cc | 109 ++++++++++++++++++++++++++++++++++++ src/UTILS/State_Label.cc | 2 +- 8 files changed, 198 insertions(+), 39 deletions(-) diff --git a/Makefile b/Makefile index abd5016..75f052d 100644 --- a/Makefile +++ b/Makefile @@ -26,7 +26,7 @@ BIN_DIR = $(BASE_DIR)/bin SRC_EXT = cc # Compiler choice -CXX = g++-11.2 +CXX = g++ CXXFLAGS = -fopenmp LDFLAGS = -O3 -w -fopenmp # Compilation command @@ -85,7 +85,7 @@ $(LIB_DIR)/lib$(VERSION).a : $(OBJECTS) ########################################### # Parallel version -.PHONE: parallel +.PHONY: parallel parallel : $(EXECUTABLES_PAR) $(EXECUTABLES_PAR): $(BIN_DIR)/%: $(SRC_DIR)/EXECS/%.$(SRC_EXT) $(LIB_DIR)/lib$(VERSION).a diff --git a/include/ABACUS_Scan.h b/include/ABACUS_Scan.h index ca17c9b..2a4af94 100644 --- a/include/ABACUS_Scan.h +++ b/include/ABACUS_Scan.h @@ -25,12 +25,20 @@ namespace ABACUS { // Functions in src/UTILS/Data_File_Name.cc: void Data_File_Name (std::stringstream& name, char whichDSF, DP c_int, DP L, int N, int iKmin, int iKmax, DP kBT, DP L2, std::string defaultname); + std::string Data_Filename (char whichDSF, DP c_int, DP L, int N, + int iKmin, int iKmax, DP kBT, DP L2, std::string defaultname); void Data_File_Name (std::stringstream& name, char whichDSF, int iKmin, int iKmax, DP kBT, LiebLin_Bethe_State& State, LiebLin_Bethe_State& RefScanState, std::string defaultname); + std::string Data_Filename (char whichDSF, int iKmin, int iKmax, DP kBT, + LiebLin_Bethe_State& State, LiebLin_Bethe_State& RefScanState, std::string defaultname); void Data_File_Name (std::stringstream& name, char whichDSF, DP Delta, int N, int M, int iKmin, int iKmax, DP kBT, int N2, std::string defaultname); + std::string Data_Filename (char whichDSF, DP Delta, int N, int M, int iKmin, int iKmax, + DP kBT, int N2, std::string defaultname); void Data_File_Name (std::stringstream& name, char whichDSF, int iKmin, int iKmax, DP kBT, Heis_Bethe_State& State, Heis_Bethe_State& RefScanState, std::string defaultname); + std::string Data_Filename (char whichDSF, int iKmin, int iKmax, DP kBT, + Heis_Bethe_State& State, Heis_Bethe_State& RefScanState, std::string defaultname); void ODSLF_Data_File_Name (std::stringstream& name, char whichDSF, DP Delta, int N, int M, int iKmin, int iKmax, DP kBT, int N2, std::string defaultname); void Data_File_Name (std::stringstream& name, char whichDSF, int iKmin, int iKmax, DP kBT, @@ -149,8 +157,10 @@ namespace ABACUS { Scan_Info(); // constructor, puts everything to zero Scan_Info (DP sr, DP Nf, long long int Ni, long long int Nd, long long int Ndc, long long int Ndc0, double t); - void Save (const char* outfile_Cstr); - void Load (const char* infile_Cstr); + // void Save (const char* outfile_Cstr); + // void Load (const char* infile_Cstr); + void Save (std::string outfile_str); + void Load (std::string infile_str); inline Scan_Info& operator = (const Scan_Info& ref_info) { @@ -409,8 +419,10 @@ namespace ABACUS { inline void Raise_Scanning_Flags (DP threshold); // checks whether base/type should be scanned based on simpler base/type combinations inline void Order_in_SRC (); - inline void Save_Info (const char* sumfile_Cstr); - inline void Load_Info (const char* sumfile_Cstr); + // inline void Save_Info (const char* sumfile_Cstr); + // inline void Load_Info (const char* sumfile_Cstr); + inline void Save_Info (std::string sumfile_str); + inline void Load_Info (std::string sumfile_str); }; // Do the explicit class specializations: @@ -775,11 +787,11 @@ namespace ABACUS { } template - inline void Scan_State_List::Save_Info (const char* sumfile_Cstr) + inline void Scan_State_List::Save_Info (std::string sumfile_str) { std::ofstream outfile; - outfile.open(sumfile_Cstr); + outfile.open(sumfile_str); if (outfile.fail()) ABACUSerror("Could not open outfile... "); outfile.setf(std::ios::fixed); @@ -803,12 +815,12 @@ namespace ABACUS { } template - inline void Scan_State_List::Load_Info (const char* sumfile_Cstr) + inline void Scan_State_List::Load_Info (std::string sumfile_str) { std::ifstream infile; - infile.open(sumfile_Cstr); + infile.open(sumfile_str); if(infile.fail()) { - std::cout << std::endl << sumfile_Cstr << std::endl; + std::cout << std::endl << sumfile_str << std::endl; ABACUSerror("Could not open input file in Scan_State_List::Load_Info."); } diff --git a/include/ABACUS_Utils.h b/include/ABACUS_Utils.h index 0194849..05f75eb 100644 --- a/include/ABACUS_Utils.h +++ b/include/ABACUS_Utils.h @@ -39,6 +39,12 @@ namespace ABACUS { // Inexplicably missing string functions in standard library: + inline std::string DP_to_string (DP value) { + std::stringstream s; + s << std::setprecision(16) << value; + return s.str(); + } + inline std::string replace(const std::string& str, const std::string& from, const std::string& to) { diff --git a/scripts/Histograms.py b/scripts/Histograms.py index de575dd..bf08095 100755 --- a/scripts/Histograms.py +++ b/scripts/Histograms.py @@ -15,6 +15,6 @@ fig = go.Figure() for datafilename in args.filenames: data = numpy.loadtxt(datafilename, delimiter="\t", usecols=[0,1,2,3]) x = [line[0] for line in data] - y = [line[3] for line in data] + y = [line[2] for line in data] fig.add_trace(go.Bar(x=x, y=y)) fig.show() diff --git a/src/SCAN/General_Scan.cc b/src/SCAN/General_Scan.cc index ae27290..74b5267 100644 --- a/src/SCAN/General_Scan.cc +++ b/src/SCAN/General_Scan.cc @@ -230,6 +230,7 @@ namespace ABACUS { int Max_Secs_used = int(0.9 * Max_Secs); // we don't start any new ithread loop beyond this point int Max_Secs_alert = int(0.95 * Max_Secs); // we break any ongoing ithread loop beyond this point + /* TO_STR stringstream filenameprefix; Data_File_Name (filenameprefix, whichDSF, iKmin, iKmax, kBT, AveragingState, SeedScanState, defaultScanStatename); @@ -239,7 +240,14 @@ namespace ABACUS { filenameprefix << "_" << rank[r] << "_" << nr_processors[r]; string prefix = filenameprefix.str(); + */ + string prefix = Data_Filename(whichDSF, iKmin, iKmax, kBT, + AveragingState, SeedScanState, defaultScanStatename); + if (in_parallel) + for (int r = 0; r < paralevel; ++r) + prefix += "_" + to_string(rank[r]) + "_" + to_string(nr_processors[r]); + /* TO_STR stringstream filenameprefix_prevparalevel; // without the rank and nr_processors of the highest paralevel @@ -249,7 +257,15 @@ namespace ABACUS { filenameprefix << "_" << rank[r] << "_" << nr_processors[r]; string prefix_prevparalevel = filenameprefix_prevparalevel.str(); + */ + // without the rank and nr_processors of the highest paralevel + string prefix_prevparalevel = Data_Filename(whichDSF, iKmin, iKmax, kBT, + AveragingState, SeedScanState, defaultScanStatename); + if (in_parallel) + for (int r = 0; r < paralevel - 1; ++r) + prefix_prevparalevel += "_" + to_string(rank[r]) + "_" + to_string(nr_processors[r]); + /* TO_STR stringstream RAW_stringstream; string RAW_string; stringstream INADM_stringstream; string INADM_string; stringstream CONV0_stringstream; string CONV0_string; @@ -280,55 +296,66 @@ namespace ABACUS { SUM_string = SUM_stringstream.str(); const char* SUM_Cstr = SUM_string.c_str(); THRDIR_string = THRDIR_stringstream.str(); + */ + string RAW_str = prefix + ".raw"; + string INADM_str = prefix + ".inadm"; + string CONV0_str = prefix + ".conv0"; + string STAT_str = prefix + ".stat"; + string LOG_str = prefix + ".log"; + string THR_str = prefix + ".thr"; + string THRDIR_str = prefix + "_thrdir"; + string SRC_str = prefix + ".src"; + string SUM_str = prefix + ".sum"; + fstream RAW_outfile; - if (!refine || in_parallel) RAW_outfile.open(RAW_Cstr, fstream::out | fstream::trunc); - else RAW_outfile.open(RAW_Cstr, fstream::out | fstream::app); + if (!refine || in_parallel) RAW_outfile.open(RAW_str, fstream::out | fstream::trunc); + else RAW_outfile.open(RAW_str, fstream::out | fstream::app); if (RAW_outfile.fail()) { - cout << RAW_Cstr << endl; + cout << RAW_str << endl; ABACUSerror("Could not open RAW_outfile... "); } RAW_outfile.precision(16); fstream INADM_outfile; - if (!refine || in_parallel) INADM_outfile.open(INADM_Cstr, fstream::out | fstream::trunc); - else INADM_outfile.open(INADM_Cstr, fstream::out | fstream::app); + if (!refine || in_parallel) INADM_outfile.open(INADM_str, fstream::out | fstream::trunc); + else INADM_outfile.open(INADM_str, fstream::out | fstream::app); if (INADM_outfile.fail()) ABACUSerror("Could not open INADM_outfile... "); INADM_outfile.precision(16); fstream CONV0_outfile; - if (!refine || in_parallel) CONV0_outfile.open(CONV0_Cstr, fstream::out | fstream::trunc); - else CONV0_outfile.open(CONV0_Cstr, fstream::out | fstream::app); + if (!refine || in_parallel) CONV0_outfile.open(CONV0_str, fstream::out | fstream::trunc); + else CONV0_outfile.open(CONV0_str, fstream::out | fstream::app); if (CONV0_outfile.fail()) ABACUSerror("Could not open CONV0_outfile... "); CONV0_outfile.precision(16); fstream STAT_outfile; - if (!refine || in_parallel) STAT_outfile.open(STAT_Cstr, fstream::out | fstream::trunc); - else STAT_outfile.open(STAT_Cstr, fstream::out | fstream::app); + if (!refine || in_parallel) STAT_outfile.open(STAT_str, fstream::out | fstream::trunc); + else STAT_outfile.open(STAT_str, fstream::out | fstream::app); if (STAT_outfile.fail()) ABACUSerror("Could not open STAT_outfile... "); STAT_outfile.precision(8); ofstream LOG_outfile; if (!in_parallel) { - if (!refine) LOG_outfile.open(LOG_Cstr, fstream::out | fstream::trunc); - else LOG_outfile.open(LOG_Cstr, fstream::out | fstream::app); + if (!refine) LOG_outfile.open(LOG_str, fstream::out | fstream::trunc); + else LOG_outfile.open(LOG_str, fstream::out | fstream::app); if (LOG_outfile.fail()) ABACUSerror("Could not open LOG_outfile... "); LOG_outfile.precision(16); } else { // in_parallel - LOG_outfile.open(LOG_Cstr, fstream::out | fstream::trunc); + LOG_outfile.open(LOG_str, fstream::out | fstream::trunc); if (LOG_outfile.fail()) ABACUSerror("Could not open LOG_outfile... "); LOG_outfile.precision(16); } Scan_Info scan_info; - if (!refine) mkdir(THRDIR_string.c_str(), S_IRWXU | S_IRWXG | S_IRWXO); - Scan_Thread_Data paused_thread_data (THRDIR_string, refine); + if (!refine) mkdir(THRDIR_str.c_str(), S_IRWXU | S_IRWXG | S_IRWXO); + Scan_Thread_Data paused_thread_data (THRDIR_str, refine); if (refine) { paused_thread_data.Load(); - if (!in_parallel) scan_info.Load(SRC_Cstr); + if (!in_parallel) scan_info.Load(SRC_str); } Scan_Info scan_info_before = scan_info; // for LOG file @@ -338,7 +365,7 @@ namespace ABACUS { Scan_State_List ScanStateList (whichDSF, SeedScanState); ScanStateList.Populate_List(whichDSF, SeedScanState); - if (refine && !in_parallel) ScanStateList.Load_Info (SUM_Cstr); + if (refine && !in_parallel) ScanStateList.Load_Info (SUM_str); else if (in_parallel && rank.sum() == 0) {}; // do nothing, keep info in the higher .sum file! DP Chem_Pot = Chemical_Potential (AveragingState); @@ -807,7 +834,7 @@ namespace ABACUS { CONV0_outfile.close(); STAT_outfile.close(); - scan_info.Save(SRC_Cstr); + scan_info.Save(SRC_str); Scan_Info scan_info_refine = scan_info; scan_info_refine -= scan_info_before; @@ -850,7 +877,7 @@ namespace ABACUS { ScanStateList.Order_in_SRC (); - ScanStateList.Save_Info (SUM_Cstr); + ScanStateList.Save_Info (SUM_str); // Evaluate f-sumrule: @@ -890,16 +917,19 @@ namespace ABACUS { // Construct the finite-size saddle-point state: // if we refine, read the quantum numbers of the saddle point state (and seed sps) from the sps file: + /* TO_STR stringstream SPS_stringstream; string SPS_string; Data_File_Name (SPS_stringstream, whichDSF, c_int, L, N, iKmin, iKmax, kBT, 0.0, ""); SPS_stringstream << ".sps"; SPS_string = SPS_stringstream.str(); const char* SPS_Cstr = SPS_string.c_str(); + */ + string SPS_str = Data_Filename (whichDSF, c_int, L, N, iKmin, iKmax, kBT, 0.0, "") + ".sps"; fstream spsfile; - if (refine) spsfile.open(SPS_Cstr, fstream::in); - else spsfile.open(SPS_Cstr, fstream::out | fstream::trunc); + if (refine) spsfile.open(SPS_str, fstream::in); + else spsfile.open(SPS_str, fstream::out | fstream::trunc); if (spsfile.fail()) { - cout << SPS_Cstr << endl; ABACUSerror("Could not open spsfile."); + cout << SPS_str << endl; ABACUSerror("Could not open spsfile."); } LiebLin_Bethe_State spstate; diff --git a/src/SCAN/Scan_Info.cc b/src/SCAN/Scan_Info.cc index a554eb1..8ff57a3 100644 --- a/src/SCAN/Scan_Info.cc +++ b/src/SCAN/Scan_Info.cc @@ -25,11 +25,12 @@ namespace ABACUS { Scan_Info::Scan_Info (DP sr, DP Nf, long long int Ni, long long int Nd, long long int Ndc, long long int Ndc0, double t) : sumrule_obtained(sr), Nfull(Nf), Ninadm(Ni), Ndata(Nd), Ndata_conv(Ndc), Ndata_conv0(Ndc0), TT(t) {} - void Scan_Info::Save (const char* outfile_Cstr) + //void Scan_Info::Save (const char* outfile_Cstr) + void Scan_Info::Save (string outfile_str) { ofstream outfile; - outfile.open(outfile_Cstr); + outfile.open(outfile_str); if (outfile.fail()) ABACUSerror("Could not open outfile... "); outfile.precision(16); @@ -48,12 +49,13 @@ namespace ABACUS { return; } - void Scan_Info::Load (const char* infile_Cstr) + //void Scan_Info::Load (const char* infile_Cstr) + void Scan_Info::Load (string infile_str) { ifstream infile; - infile.open(infile_Cstr); + infile.open(infile_str); if(infile.fail()) { - cout << endl << infile_Cstr << endl; + cout << endl << infile_str << endl; ABACUSerror("Could not open input file in Scan_Info::Load."); } diff --git a/src/UTILS/Data_File_Name.cc b/src/UTILS/Data_File_Name.cc index d45a230..f02c060 100644 --- a/src/UTILS/Data_File_Name.cc +++ b/src/UTILS/Data_File_Name.cc @@ -53,6 +53,32 @@ namespace ABACUS { return; } + string Data_Filename (char whichDSF, DP c_int, DP L, int N, int iKmin, int iKmax, + DP kBT, DP L2, string defaultScanStatename) + { + string name = "LiebLin_"; + if (whichDSF == 'Z') name += "Z"; + else if (whichDSF == 'd') name += "rho-rho"; + else if (whichDSF == 'g') name += "psi-psidag"; + else if (whichDSF == 'o') name += "psidag-psi"; + else if (whichDSF == 'q') name += "GeomQuench"; + else if (whichDSF == '1') name += "Type_I_Exp_Data"; + else if (whichDSF == 'B') name += "BECg2"; + else if (whichDSF == 'C') name += "BECoverlap"; + else ABACUSerror("Option not implemented in Data_File_Name"); + + name += "_c_" + DP_to_string(c_int) + "_L_" + DP_to_string(L) + "_N_" + to_string(N); + if (defaultScanStatename == "") name += "_" + to_string(N) + "_0_"; // simulates label of ground state + else name += "_" + defaultScanStatename; + if (iKmin == iKmax) name += "_iK_" + to_string(iKmin); + else name += "_iKmin_" + to_string(iKmin) + "_iKmax_" + to_string(iKmax); + if (kBT > 0.0) name += "_kBT_" + DP_to_string(kBT); + if (whichDSF == 'q') name += "_L2_" + DP_to_string(L2); + + return(name); + } + + void Data_File_Name (stringstream& name, char whichDSF, int iKmin, int iKmax, DP kBT, LiebLin_Bethe_State& State, LiebLin_Bethe_State& RefScanState, string defaultScanStatename) { @@ -77,6 +103,32 @@ namespace ABACUS { return; } + string Data_Filename (char whichDSF, int iKmin, int iKmax, DP kBT, + LiebLin_Bethe_State& State, LiebLin_Bethe_State& RefScanState, + string defaultScanStatename) + { + string name = "LiebLin_"; + if (whichDSF == 'Z') name += "Z"; + else if (whichDSF == 'd') name += "rho-rho"; + else if (whichDSF == 'g') name += "psi-psidag"; + else if (whichDSF == 'o') name += "psidag-psi"; + else if (whichDSF == 'q') name += "GeomQuench"; + else if (whichDSF == '1') name += "Type_I_Exp_Data"; + else if (whichDSF == 'B') name += "BECg2"; + else if (whichDSF == 'C') name += "BECoverlap"; + else ABACUSerror("Option not implemented in Data_File_Name"); + + name += "_c_" + DP_to_string(State.c_int) + "_L_" + DP_to_string(State.L) + "_N_" + to_string(State.N); + if (defaultScanStatename == "") name += "_" + State.label; + else name += "_" + defaultScanStatename; + if (iKmin == iKmax) name += "_iK_" + to_string(iKmin); + else name += "_iKmin_" + to_string(iKmin) + "_iKmax_" + to_string(iKmax); + if (kBT > 0.0) name += "_kBT_" + DP_to_string(kBT); + if (whichDSF == 'q') name += "_L2_" + DP_to_string(RefScanState.L); + + return(name); + } + // Heisenberg: @@ -109,6 +161,35 @@ namespace ABACUS { return; } + string Data_Filename (char whichDSF, DP Delta, int N, int M, int iKmin, int iKmax, + DP kBT, int N2, string defaultScanStatename) + { + string name = "HEIS_"; + if (whichDSF == 'Z') name += "Z"; + else if (whichDSF == 'm') name += "Smp"; + else if (whichDSF == 'z') name += "Szz"; + else if (whichDSF == 'p') name += "Spm"; + else if (whichDSF == 'a') name += "SzSz"; + else if (whichDSF == 'b') name += "SzSm"; + else if (whichDSF == 'c') name += "SmSm"; + else if (whichDSF == 'q') name += "GeomQuench"; + else { + cout << "Option tried (1): " << whichDSF << endl; + ABACUSerror("Option not implemented in Data_File_Name"); + } + + name += "_D_" + to_string(Delta) + "_N_" + to_string(N) + "_M_"; + for (int i = 0; i < int(log10(DP(N/2))) - int(log10(DP(M))); ++i) name += "0"; + name += to_string(M); + if (defaultScanStatename == "") name += "_" + to_string(M) + "_0_"; // simulates label of ground state + else name += "_" + defaultScanStatename; + + if (kBT > 0.0) name += "_kBT_" + to_string(kBT); + if (whichDSF == 'q') name += "_N2_" + to_string(N2); + + return(name); + } + void Data_File_Name (stringstream& name, char whichDSF, int iKmin, int iKmax, DP kBT, Heis_Bethe_State& State, Heis_Bethe_State& RefScanState, string defaultScanStatename) { @@ -137,6 +218,34 @@ namespace ABACUS { return; } + string Data_Filename (char whichDSF, int iKmin, int iKmax, DP kBT, + Heis_Bethe_State& State, Heis_Bethe_State& RefScanState, string defaultScanStatename) + { + string name = "HEIS_"; + if (whichDSF == 'Z') name += "Z"; + else if (whichDSF == 'm') name += "Smp"; + else if (whichDSF == 'z') name += "Szz"; + else if (whichDSF == 'p') name += "Spm"; + else if (whichDSF == 'a') name += "SzSz"; + else if (whichDSF == 'b') name += "SzSm"; + else if (whichDSF == 'c') name += "SmSm"; + else if (whichDSF == 'q') name += "GeomQuench"; + else { + cout << "Option tried (2): " << whichDSF << endl; + ABACUSerror("Option not implemented in Data_File_Name"); + } + + name += "_D_" + to_string(State.chain.Delta) + "_N_" + to_string(State.chain.Nsites) + "_M_"; + for (int i = 0; i < int(log10(DP(State.chain.Nsites/2))) - int(log10(DP(State.base.Mdown))); ++i) name += "0"; + name += to_string(State.base.Mdown); + if (defaultScanStatename == "") name += "_" + State.label; + else name += "_" + defaultScanStatename; + if (kBT > 0.0) name += "_kBT_" + to_string(kBT); + if (whichDSF == 'q') name += "_N2_" + to_string(RefScanState.chain.Nsites); + + return(name); + } + // One-D spinless fermions: IN DEVELOPMENT /* diff --git a/src/UTILS/State_Label.cc b/src/UTILS/State_Label.cc index f6eaaf7..30399a1 100644 --- a/src/UTILS/State_Label.cc +++ b/src/UTILS/State_Label.cc @@ -23,7 +23,7 @@ namespace ABACUS { // M0[|type1:M1|type2:M2...]_nexc0[|nexc1|nexc2...]_type0Ix2old@type0Ix2new[:...][|type1Ix2old@type1Ix2new...] - // A label is always relative to another label reference state, in practise + // A label is always relative to another label reference state, in practice // the seed state used in the scanning for correlations (or otherwise by default: the ground state). // The first part of the label (before the first _ ) labels the particle content (the "base").