Rework catalogue building

include/ABACUS_Scan.h

@@ -101,35 +101,6 @@ namespace ABACUS {
   Vect<std::string> Descendent_States_with_iK_Stepped_Down_rightIx2only
     (std::string ScanIx2_label, const Heis_Bethe_State& OriginState, bool disperse_only_current_exc, bool preserve_nexc);
 
-  // Functions in src/SCAN/General_Scan.cc:
-  void Scan_LiebLin (char whichDSF, DP c_int, DP L, int N, int iKmin, int iKmax, DP kBT,
-		     int Max_Secs, DP target_sumrule, bool refine, int paralevel, Vect<int> rank, Vect<int> nr_processors);
-  void Scan_LiebLin (char whichDSF, DP c_int, DP L, int N, int iKmin, int iKmax, DP kBT,
-		     int Max_Secs, DP target_sumrule, bool refine);
-  void Scan_LiebLin (char whichDSF, LiebLin_Bethe_State AveragingState, std::string defaultScanStatename, int iKmin, int iKmax,
-		     int Max_Secs, DP target_sumrule, bool refine, int paralevel, Vect<int> rank, Vect<int> nr_processors);
-  void Scan_LiebLin (char whichDSF, LiebLin_Bethe_State AveragingState, std::string defaultname, int iKmin, int iKmax,
-		     int Max_Secs, DP target_sumrule, bool refine);
-  void Scan_LiebLin_Geometric_Quench (DP c_int, DP L_1, int type_id_1, long long int id_1, DP L_2, int N,
-				      int iK_UL, int Max_Secs, DP target_sumrule, bool refine);
-
-  void Scan_Heis (char whichDSF, DP Delta, int N, int M, int iKmin, int iKmax,
-		  int Max_Secs, DP target_sumrule, bool refine, int paralevel, Vect<int> rank, Vect<int> nr_processors);
-  void Scan_Heis (char whichDSF, DP Delta, int N, int M, int iKmin, int iKmax,
-		  int Max_Secs, DP target_sumrule, bool refine);
-  void Scan_Heis (char whichDSF, XXZ_Bethe_State& AveragingState, std::string defaultScanStatename, int iKmin, int iKmax,
-		  int Max_Secs, DP target_sumrule, bool refine, int paralevel, Vect<int> rank, Vect<int> nr_processors);
-  void Scan_Heis (char whichDSF, XXX_Bethe_State& AveragingState, std::string defaultScanStatename, int iKmin, int iKmax,
-		  int Max_Secs, DP target_sumrule, bool refine, int paralevel, Vect<int> rank, Vect<int> nr_processors);
-  void Scan_Heis (char whichDSF, XXZ_gpd_Bethe_State& AveragingState, std::string defaultScanStatename, int iKmin, int iKmax,
-		  int Max_Secs, DP target_sumrule, bool refine, int paralevel, Vect<int> rank, Vect<int> nr_processors);
-
-  void Scan_ODSLF (char whichDSF, DP Delta, int N, int M, int iKmin, int iKmax,
-		   int Max_Secs, DP target_sumrule, bool refine, int rank, int nr_processors);
-  void Scan_ODSLF (char whichDSF, DP Delta, int N, int M, int iKmin, int iKmax, int Max_Secs, bool refine);
-  void Scan_ODSLF (char whichDSF, DP Delta, int N, int M, int iKneeded, int Max_Secs, bool refine);
-  void Scan_ODSLF (char whichDSF, DP Delta, int N, int M, int Max_Secs, bool refine);
-
   // Functions to prepare and wrapup parallel scans:
   void Prepare_Parallel_Scan_LiebLin (char whichDSF, DP c_int, DP L, int N, int iKmin, int iKmax, DP kBT,
 				      std::string defaultname, int paralevel, Vect<int> rank_lower_paralevels,
@@ -228,10 +199,50 @@ namespace ABACUS {
 
   std::ostream& operator<< (std::ostream& s, const Scan_Info& info);
 
+  // Functions in src/SCAN/General_Scan.cc:
   template<class Tstate>
     Scan_Info General_Scan (char whichDSF, int iKmin, int iKmax, int iKmod, DP kBT, Tstate& AveragingState, Tstate& SeedScanState,
 			    std::string defaultScanStatename, int Max_Secs, DP target_sumrule, bool refine, int paralevel, Vect<int> rank, Vect<int> nr_processors);
 
+  Scan_Info Scan_LiebLin (char whichDSF, DP c_int, DP L, int N, int iKmin, int iKmax, DP kBT,
+			  int Max_Secs, DP target_sumrule, bool refine,
+			  int paralevel, Vect<int> rank, Vect<int> nr_processors);
+  Scan_Info Scan_LiebLin (char whichDSF, DP c_int, DP L, int N, int iKmin, int iKmax, DP kBT,
+			  int Max_Secs, DP target_sumrule, bool refine);
+  Scan_Info Scan_LiebLin (char whichDSF, LiebLin_Bethe_State AveragingState, std::string defaultScanStatename,
+			  int iKmin, int iKmax,
+			  int Max_Secs, DP target_sumrule, bool refine,
+			  int paralevel, Vect<int> rank, Vect<int> nr_processors);
+  Scan_Info Scan_LiebLin (char whichDSF, LiebLin_Bethe_State AveragingState, std::string defaultname,
+			  int iKmin, int iKmax,
+			  int Max_Secs, DP target_sumrule, bool refine);
+  Scan_Info Scan_LiebLin_Geometric_Quench (DP c_int, DP L_1, int type_id_1, long long int id_1, DP L_2, int N,
+					   int iK_UL, int Max_Secs, DP target_sumrule, bool refine);
+
+  Scan_Info Scan_Heis (char whichDSF, DP Delta, int N, int M, int iKmin, int iKmax,
+		       int Max_Secs, DP target_sumrule, bool refine,
+		       int paralevel, Vect<int> rank, Vect<int> nr_processors);
+  Scan_Info Scan_Heis (char whichDSF, DP Delta, int N, int M, int iKmin, int iKmax,
+		       int Max_Secs, DP target_sumrule, bool refine);
+  Scan_Info Scan_Heis (char whichDSF, XXZ_Bethe_State& AveragingState, std::string defaultScanStatename,
+		       int iKmin, int iKmax,
+		       int Max_Secs, DP target_sumrule, bool refine,
+		       int paralevel, Vect<int> rank, Vect<int> nr_processors);
+  Scan_Info Scan_Heis (char whichDSF, XXX_Bethe_State& AveragingState, std::string defaultScanStatename,
+		       int iKmin, int iKmax,
+		       int Max_Secs, DP target_sumrule, bool refine,
+		       int paralevel, Vect<int> rank, Vect<int> nr_processors);
+  Scan_Info Scan_Heis (char whichDSF, XXZ_gpd_Bethe_State& AveragingState, std::string defaultScanStatename,
+		       int iKmin, int iKmax,
+		       int Max_Secs, DP target_sumrule, bool refine,
+		       int paralevel, Vect<int> rank, Vect<int> nr_processors);
+
+  Scan_Info Scan_ODSLF (char whichDSF, DP Delta, int N, int M, int iKmin, int iKmax,
+			int Max_Secs, DP target_sumrule, bool refine, int rank, int nr_processors);
+  Scan_Info Scan_ODSLF (char whichDSF, DP Delta, int N, int M, int iKmin, int iKmax, int Max_Secs, bool refine);
+  Scan_Info Scan_ODSLF (char whichDSF, DP Delta, int N, int M, int iKneeded, int Max_Secs, bool refine);
+  Scan_Info Scan_ODSLF (char whichDSF, DP Delta, int N, int M, int Max_Secs, bool refine);
+
 
   //****************************************************************************
 

scripts/build_LiebLin_catalogue_k_fixed.sh

@@ -42,7 +42,15 @@ kBT=$2
 target_sumrule=$3
 nr_minutes=$4
 
-logfile='run_'$whichDSF'_kBT_'$kBT'_sr_'$target_sumrule'_'$(date '+%Y-%m-%d-%Hh%M')'.log'
+correlator='rho-rho'
+if [[ $whichDSF == 'o' ]]; then
+    correlator='psidag-psi'
+elif [[ $whichDSF == 'g' ]]; then
+    correlator='psi-psidag'
+fi
+
+mkdir -p logs
+logfile='logs/run_'$whichDSF'_kBT_'$kBT'_sr_'$target_sumrule'_'$(date '+%Y-%m-%d-%Hh%M')'.log'
 touch $logfile
 
 clist=(1024 512 256 128 64 32 16 8 4 2 1 0.5 0.25 0.125 0.0625 0.03125 0.015625)
@@ -55,11 +63,11 @@ do
     for nk in {1..16}
     do
 	echo 'Starting run for c =' $c', kfact = '$nk | tee -a $logfile
-	dir='c_'$c'/kBT_'$kBT'/k_fixed/k_'${(l:2::0:)nk}'kFo4/sr_'$target_sumrule
+	dir='Lieb-Liniger/'$correlator'/T_'$kBT'/c_'$c'/k_fixed/k_'${(l:2::0:)nk}'kFo4/sr_'$target_sumrule'/prelim'
 	mkdir -p $dir
 	cd $dir
 	LiebLin_Catalogue_Fixed_c_k_Nscaling $whichDSF $c $nk $kBT $target_sumrule 0 $nr_minutes | tee -a $basedir/$logfile
 	cd $basedir
-	echo ' Successfully completed run for c =' $c', kfact = '$nk'\n' | tee -a $logfile
+	echo 'Successfully completed run for c =' $c', kfact = '$nk'\n' | tee -a $logfile
     done
 done

scripts/build_LiebLin_catalogue_k_fixed_dsf.sh → scripts/build_LiebLin_catalogue_k_fixed_dsfs.sh

@@ -35,6 +35,13 @@ kBT=$2
 target_sumrule=$3
 width=$4
 
+correlator='rho-rho'
+if [[ $whichDSF == 'o' ]]; then
+    correlator='psidag-psi'
+elif [[ $whichDSF == 'g' ]]; then
+    correlator='psi-psidag'
+fi
+
 clist=(1024 512 256 128 64 32 16 8 4 2 1 0.5 0.25 0.125 0.0625 0.03125 0.015625)
 
 basedir="$(pwd)"
@@ -53,16 +60,18 @@ do
 	ommax=$(($nk*($nk + 8)))
 	# Number of points:
 	Nom=1000
-	echo 'Starting computation of DSFs for c =' $c', kfact = '$nk | tee -a $logfile
-	dir='c_'$c'/kBT_'$kBT'/k_fixed/k_'${(l:2::0:)nk}'kFo4/sr_'$target_sumrule
+	echo 'Starting computation of DSFs for c =' $c', kfact = '$nk
+	dir='Lieb-Liniger/'$correlator'/T_'$kBT'/c_'$c'/k_fixed/k_'${(l:2::0:)nk}'kFo4/sr_'$target_sumrule'/store/data'
 	cd $dir
-	echo $dir
-	mkdir -p plots/
-	LiebLin_Catalogue_Fixed_c_k_Nscaling_Smoothen_DSF $whichDSF $c $nk $kBT $target_sumrule $ommin $ommax $Nom $width
-	mv *dsfs plots/
-	mv K_* plots/
-	mv Omega_* plots/
+	for datadir in *
+	do
+	    cd $datadir
+	    N=${datadir#"N_"}
+	    iK=$(($nk * $N/8))
+	    Smoothen_LiebLin_DSF_Scaled $whichDSF $c $N $N $iK $iK $kBT 0 $ommin $ommax $Nom $width
+	    cd ..
+	done
 	cd $basedir
-	echo ' Successfully computed DSFs for c =' $c', kfact = '$nk'\n' | tee -a $logfile
+	echo ' Successfully computed DSFs for c =' $c', kfact = '$nk'\n'
     done
 done

scripts/build_LiebLin_catalogue_k_fixed_plot_dsf.sh → scripts/build_LiebLin_catalogue_k_fixed_dsfs_plots.sh

@@ -32,6 +32,13 @@ kBT=$2
 target_sumrule=$3
 width=$4
 
+correlator='rho-rho'
+if [[ $whichDSF == 'o' ]]; then
+    correlator='psidag-psi'
+elif [[ $whichDSF == 'g' ]]; then
+    correlator='psi-psidag'
+fi
+
 clist=(1024 512 256 128 64 32 16 8 4 2 1 0.5 0.25 0.125 0.0625 0.03125 0.015625)
 
 basedir="$(pwd)"
@@ -41,9 +48,14 @@ for c in $clist
 do
     for nk in {1..16}
     do
-	echo 'Starting plotting of DSFs for c =' $c', kfact = '$nk | tee -a $logfile
-	dir='c_'$c'/kBT_'$kBT'/k_fixed/k_'${(l:2::0:)nk}'kFo4/sr_'$target_sumrule'/plots'
+	echo 'Starting plotting of DSFs for c =' $c', kfact = '$nk
+	dir='Lieb-Liniger/'$correlator'/T_'$kBT'/c_'$c'/k_fixed/k_'${(l:2::0:)nk}'kFo4/sr_'$target_sumrule'/store/plots'
+	mkdir -p $dir
 	cd $dir
+	# Move all K_, Omega_ and .dsfs files to the plots directory
+	mv ../data/*/K_* .
+	mv ../data/*/Omega_* .
+	mv ../data/*/*dsfs .
 	dirlist="$(ls)"
 	# Find the Omega file
 	for file in *
@@ -54,16 +66,14 @@ do
 	done
 	echo 'Omega file: ' $omegafile
 	# For each .dsfs file, plot
-	for file in *
+	for file in *.dsfs
 	do
-	    if [[ $file = LiebLin*dsfs ]]; then
-		echo 'Found file ' $file
-		# invoke the python script
-		plot_dsf_k_fixed.py $omegafile $file
-	    fi
+	    echo 'Found file ' $file
+	    # invoke the python script
+	    plot_dsf_k_fixed.py $omegafile $file
 	done
 
 	cd $basedir
-	echo ' Successfully plotted DSFs for c =' $c', kfact = '$nk'\n' | tee -a $logfile
+	echo ' Successfully plotted DSFs for c =' $c', kfact = '$nk'\n'
     done
 done

scripts/plot_dsf_k_fixed.py

@@ -23,11 +23,11 @@ plt.ylabel('$S (k, \omega)$')
 
 elements = dsffile.split('_')
 
-c_int = elements[4]
-L = elements[6]
-N = elements[8]
-iK = elements[13]
-width = elements[23].partition('.')[0]
+c_int = elements[3]
+L = elements[5]
+N = elements[7]
+iK = elements[12]
+width = elements[20].partition('.')[0]
 
 rho = int(N)/int(L)
 kokF = int(iK)*0.5/int(L)

src/EXECS/LiebLin_Catalogue_Fixed_c_k_Nscaling.cc

@@ -92,17 +92,35 @@ int main(int argc, char* argv[])
       ActualTime = omp_get_wtime();
       Secs_left = int(Max_Secs - (ActualTime - StartTime));
 
+      Scan_Info resulting_info;
       if (srsat < target_sumrule && Secs_left > Max_Secs/2)
 	// Improve the icmin calculation by one chunk:
-	Scan_LiebLin (whichDSF, c_int, L, N, iKmin, iKmax, kBT, Secs_left, target_sumrule, refine);
+	resulting_info = Scan_LiebLin (whichDSF, c_int, L, N, iKmin, iKmax, kBT,
+				       Secs_left, target_sumrule, refine);
+
+      if (resulting_info.sumrule_obtained > target_sumrule) {
+	// Move files to storage, keeping a copy of the .src file in the current directory
+	string command1 = "mkdir -p ../store/data/N_" + to_string(N);
+	system(command1.c_str());
+	string command2 = "mv *_N_" + to_string(N) + "* ../store/data/N_" + to_string(N) + "/";
+	system(command2.c_str());
+	string command3 = "cp ../store/data/N_" + to_string(N) + "/*src .";
+	system(command3.c_str());
+      }
 
       ActualTime = omp_get_wtime();
 
       Secs_left = int(Max_Secs - (ActualTime - StartTime));
-      cout << "Done with N = " << N << ". Time left = " << Secs_left << " seconds." << endl;
+      cout << "Done with N = " << N << ". Sumrule obtained: " << resulting_info.sumrule_obtained
+	   << "\tTime left = " << Secs_left << " seconds." << endl;
 
       if (Secs_left < 60) {
-	cout << "Breaking out after N = " << N << " since time left = " << Secs_left << endl;
+	if (resulting_info.sumrule_obtained > target_sumrule) {
+	  cout << "Breaking out after completing N = " << N << " since time left = " << Secs_left << endl;
+	}
+	else {
+	  cout << "Breaking out while working on N = " << N << " since allocated time is exhausted." << endl;
+	}
 	break;
       }
 

src/EXECS/LiebLin_Catalogue_Fixed_c_k_Nscaling_Smoothen_DSF.cc

@@ -1,109 +0,0 @@
-/**********************************************************
-
-This software is part of J.-S. Caux's ABACUS library.
-
-Copyright (c) J.-S. Caux.
-
------------------------------------------------------------
-
-File:  LiebLin_Catalogue_Fixed_c_k_Nscaling_Smoothen_DSF.cc
-
-Purpose:  Produces smoothened DSF for output from LiebLin_Catalogue_Fixed_c_k_Nscaling.cc
-
-***********************************************************/
-
-#include <omp.h>
-#include "ABACUS.h"
-
-using namespace std;
-using namespace ABACUS;
-
-
-int main(int argc, char* argv[])
-{
-
-  if (argc != 10) { // provide some info
-
-    cout << endl << "Welcome to ABACUS\t(copyright J.-S. Caux)." << endl;
-    cout << endl << "Usage of LiebLin_Catalogue_Fixed_c_k_Nscaling_Smoothen_DSF executable: " << endl;
-    cout << endl << "Provide the following arguments:" << endl << endl;
-    cout << "char whichDSF \t\t Which structure factor should be calculated ?  Options are:  "
-      "d for rho rho, g for psi psi{dagger}, o for psi{dagger} psi" << endl;
-    cout << "DP c_int \t\t Value of the interaction parameter:  use positive real values only" << endl;
-    cout << "int kfact \t\t momentum factor: momemntum will be set to kfact * kF/4" << endl;
-    cout << "DP kBT \t\t Temperature (positive only of course)" << endl;
-    cout << "DP target_sumrule \t sumrule saturation you're satisfied with" << endl;
-    cout << "DP ommin" << endl << "DP ommax \t\t Min and max frequencies to cover in smoothened DSF" << endl;
-    cout << "Nom \t\t\t Number of frequency points used for discretization" << endl;
-    cout << "DP width \t\t Gaussian width used in smoothing, in units of two-particle level spacing" << endl;
-  }
-
-  else { // correct nr of arguments
-    int ia = 1;
-    char whichDSF = *argv[ia++];
-    DP c_int = atof(argv[ia++]);
-    int kfact = atoi(argv[ia++]);
-    DP kBT = atof(argv[ia++]);
-    DP target_sumrule = atof(argv[ia++]);
-    int DiK = 1; // only do fixed momentum
-    DP ommin = atof(argv[ia++]);
-    DP ommax = atof(argv[ia++]);
-    int Nom = atoi(argv[ia++]);
-    DP width = atof(argv[ia++]);
-
-    int iN = 0;
-
-    int nN = 16;
-    Vect<int> Nv(nN);
-    // Multiples of 32 up to 256
-    for (int i = 1; i <= 8; ++i) Nv[i-1] = 32*i;
-    // Then steps of 64 up to 512
-    for (int i = 1; i <= 4; ++i) Nv[7+i] = 256 + 64*i;
-    // Then steps of 128 up to 1024
-    for (int i = 1; i <= 4; ++i) Nv[11+i] = 512 + 128*i;
-
-    for (int iN = 0; iN < nN; ++iN) {
-
-      int N = Nv[iN];
-      DP L = N;
-      int iKmin = (kfact * N)/8;
-      int iKmax = iKmin;
-      DP srsat = 0.0;
-
-      stringstream SRC_stringstream;  string SRC_string;
-      Data_File_Name (SRC_stringstream, whichDSF, c_int, L, N, iKmin, iKmax, kBT, 0.0, "");
-      SRC_stringstream << ".src";
-      SRC_string = SRC_stringstream.str();    const char* SRC_Cstr = SRC_string.c_str();
-
-      fstream srcfile;
-      srcfile.open(SRC_Cstr, fstream::in);
-      if (srcfile.fail()) {
-	srsat = 0.0;
-      }
-      else {
-	srcfile >> srsat;
-      }
-      srcfile.close();
-
-      if (srsat > target_sumrule) {
-	// Compute the DSF
-	stringstream filenameprefix;
-	Data_File_Name (filenameprefix, whichDSF, c_int, L, N, iKmin, iKmax, kBT, 0.0, "");
-	string prefix = filenameprefix.str();
-
-	DP normalization = twoPI * L;
-
-	Write_K_File (L, iKmin, iKmax);
-	Write_Omega_File (Nom, ommin, ommax);
-
-	// We use the scaled width function as default:
-	DP sumcheck;
-	sumcheck = Smoothen_RAW_into_SF_LiebLin_Scaled (prefix, L, N, iKmin, iKmax, DiK, ommin, ommax, Nom, width, normalization);
-      }
-
-    } // for N
-
-  } // else if arguments given OK
-
-  return(0);
-}

src/SCAN/General_Scan.cc

@@ -853,9 +853,9 @@ namespace ABACUS {
 
   // General version for equilibrium correlators at generic (possibly finite) temperature:
 
-  void Scan_LiebLin (char whichDSF, DP c_int, DP L, int N, int iKmin, int iKmax, DP kBT,
-		     int Max_Secs, DP target_sumrule, bool refine,
-		     int paralevel, Vect<int> rank, Vect<int> nr_processors)
+  Scan_Info Scan_LiebLin (char whichDSF, DP c_int, DP L, int N, int iKmin, int iKmax, DP kBT,
+			  int Max_Secs, DP target_sumrule, bool refine,
+			  int paralevel, Vect<int> rank, Vect<int> nr_processors)
   {
 
     // This function scans the Hilbert space of the LiebLin gas,
@@ -960,30 +960,26 @@ namespace ABACUS {
     spsfile.close();
 
     // Perform the scan:
-    General_Scan (whichDSF, iKmin, iKmax, 100000000, kBT, spstate, SeedScanState, "",
-		  Max_Secs, target_sumrule, refine, paralevel, rank, nr_processors);
-
-    return;
+    return General_Scan (whichDSF, iKmin, iKmax, 100000000, kBT, spstate, SeedScanState, "",
+			 Max_Secs, target_sumrule, refine, paralevel, rank, nr_processors);
   }
 
-  void Scan_LiebLin (char whichDSF, DP c_int, DP L, int N, int iKmin, int iKmax, DP kBT,
-		     int Max_Secs, DP target_sumrule, bool refine)
+  Scan_Info Scan_LiebLin (char whichDSF, DP c_int, DP L, int N, int iKmin, int iKmax, DP kBT,
+			  int Max_Secs, DP target_sumrule, bool refine)
   {
     int paralevel = 0;
     Vect<int> rank(0,1);
     Vect<int> nr_processors(0,1);
 
-    Scan_LiebLin (whichDSF, c_int, L, N, iKmin, iKmax, kBT, Max_Secs, target_sumrule,
-		  refine, paralevel, rank, nr_processors);
-
-    return;
+    return Scan_LiebLin (whichDSF, c_int, L, N, iKmin, iKmax, kBT, Max_Secs, target_sumrule,
+			 refine, paralevel, rank, nr_processors);
   }
 
 
   // Scanning on an excited state defined by a set of Ix2:
-  void Scan_LiebLin (char whichDSF, LiebLin_Bethe_State AveragingState, string defaultScanStatename,
-		     int iKmin, int iKmax, int Max_Secs, DP target_sumrule, bool refine,
-		     int paralevel, Vect<int> rank, Vect<int> nr_processors)
+  Scan_Info Scan_LiebLin (char whichDSF, LiebLin_Bethe_State AveragingState, string defaultScanStatename,
+			  int iKmin, int iKmax, int Max_Secs, DP target_sumrule, bool refine,
+			  int paralevel, Vect<int> rank, Vect<int> nr_processors)
   {
     // This function is as Scan_LiebLin for generic T defined above, except that the
     // averaging is now done on a state defined by AveragingStateIx2
@@ -1024,30 +1020,28 @@ namespace ABACUS {
     DP kBT = 0.0;
 
     // Perform the scan:
-    General_Scan (whichDSF, iKmin, iKmax, 100000000, kBT, AveragingState, SeedScanState, defaultScanStatename,
-		  Max_Secs, target_sumrule, refine, paralevel, rank, nr_processors);
-
-    return;
-
+    return General_Scan (whichDSF, iKmin, iKmax, 100000000, kBT,
+			 AveragingState, SeedScanState, defaultScanStatename,
+			 Max_Secs, target_sumrule, refine, paralevel, rank, nr_processors);
   }
 
   // Simplified function call of the above:
-  void Scan_LiebLin (char whichDSF, LiebLin_Bethe_State AveragingState, string defaultScanStatename,
-		     int iKmin, int iKmax, int Max_Secs, DP target_sumrule, bool refine)
+  Scan_Info Scan_LiebLin (char whichDSF, LiebLin_Bethe_State AveragingState, string defaultScanStatename,
+			  int iKmin, int iKmax, int Max_Secs, DP target_sumrule, bool refine)
   {
     int paralevel = 0;
     Vect<int> rank(0,1);
     Vect<int> nr_processors(0,1);
 
-    Scan_LiebLin (whichDSF, AveragingState, defaultScanStatename, iKmin, iKmax, Max_Secs,
-		  target_sumrule, refine, paralevel, rank, nr_processors);
-
-    return;
+    return Scan_LiebLin (whichDSF, AveragingState, defaultScanStatename, iKmin, iKmax, Max_Secs,
+			 target_sumrule, refine, paralevel, rank, nr_processors);
   }
 
   // Scanning on a previously-defined AveragingState
-  void Scan_Heis (char whichDSF, XXZ_Bethe_State& AveragingState, string defaultScanStatename, int iKmin, int iKmax,
-		  int Max_Secs, DP target_sumrule, bool refine, int paralevel, Vect<int> rank, Vect<int> nr_processors)
+  Scan_Info Scan_Heis (char whichDSF, XXZ_Bethe_State& AveragingState, string defaultScanStatename,
+		       int iKmin, int iKmax,
+		       int Max_Secs, DP target_sumrule, bool refine,
+		       int paralevel, Vect<int> rank, Vect<int> nr_processors)
   {
     // General state scanning for Heisenberg chains
 
@@ -1070,8 +1064,10 @@ namespace ABACUS {
   }
 
   // Scanning on a previously-defined AveragingState
-  void Scan_Heis (char whichDSF, XXX_Bethe_State& AveragingState, string defaultScanStatename, int iKmin, int iKmax,
-		  int Max_Secs, DP target_sumrule, bool refine, int paralevel, Vect<int> rank, Vect<int> nr_processors)
+  Scan_Info Scan_Heis (char whichDSF, XXX_Bethe_State& AveragingState, string defaultScanStatename,
+		       int iKmin, int iKmax,
+		       int Max_Secs, DP target_sumrule, bool refine,
+		       int paralevel, Vect<int> rank, Vect<int> nr_processors)
   {
     // General state scanning for Heisenberg chains
 
@@ -1088,14 +1084,16 @@ namespace ABACUS {
     else ABACUSerror("Unknown whichDSF in Scan_Heis.");
 
     // Now the scan itself
-    General_Scan (whichDSF, iKmin, iKmax, AveragingState.chain.Nsites, 0.0, AveragingState, SeedScanState,
-		  defaultScanStatename, Max_Secs, target_sumrule, refine, paralevel, rank, nr_processors);
+    return General_Scan (whichDSF, iKmin, iKmax, AveragingState.chain.Nsites, 0.0, AveragingState, SeedScanState,
+			 defaultScanStatename, Max_Secs, target_sumrule, refine, paralevel, rank, nr_processors);
 
   }
 
   // Scanning on a previously-defined AveragingState
-  void Scan_Heis (char whichDSF, XXZ_gpd_Bethe_State& AveragingState, string defaultScanStatename, int iKmin, int iKmax,
-		  int Max_Secs, DP target_sumrule, bool refine, int paralevel, Vect<int> rank, Vect<int> nr_processors)
+  Scan_Info Scan_Heis (char whichDSF, XXZ_gpd_Bethe_State& AveragingState, string defaultScanStatename,
+		       int iKmin, int iKmax,
+		       int Max_Secs, DP target_sumrule, bool refine,
+		       int paralevel, Vect<int> rank, Vect<int> nr_processors)
   {
     // General state scanning for Heisenberg chains
 
@@ -1112,14 +1110,15 @@ namespace ABACUS {
     else ABACUSerror("Unknown whichDSF in Scan_Heis.");
 
     // Now the scan itself
-    General_Scan (whichDSF, iKmin, iKmax, AveragingState.chain.Nsites, 0.0, AveragingState, SeedScanState,
-		  defaultScanStatename, Max_Secs, target_sumrule, refine, paralevel, rank, nr_processors);
+    return General_Scan (whichDSF, iKmin, iKmax, AveragingState.chain.Nsites, 0.0, AveragingState, SeedScanState,
+			 defaultScanStatename, Max_Secs, target_sumrule, refine, paralevel, rank, nr_processors);
 
   }
 
 
-  void Scan_Heis (char whichDSF, DP Delta, int N, int M, int iKmin, int iKmax,
-		  int Max_Secs, DP target_sumrule, bool refine, int paralevel, Vect<int> rank, Vect<int> nr_processors)
+  Scan_Info Scan_Heis (char whichDSF, DP Delta, int N, int M, int iKmin, int iKmax,
+		       int Max_Secs, DP target_sumrule, bool refine,
+		       int paralevel, Vect<int> rank, Vect<int> nr_processors)
   {
     // This function scans the Hilbert space of the Heisenberg spin-1/2 chain
     // for the function identified by whichDSF.
@@ -1190,25 +1189,24 @@ namespace ABACUS {
       else ABACUSerror("Unknown whichDSF in Scan_Heis.");
 
       // Now the scan itself
-      General_Scan (whichDSF, iKmin, iKmax, N, 0.0, GroundState, SeedScanState, "",
-		    Max_Secs, target_sumrule, refine, paralevel, rank, nr_processors);
+      return General_Scan (whichDSF, iKmin, iKmax, N, 0.0, GroundState, SeedScanState, "",
+			   Max_Secs, target_sumrule, refine, paralevel, rank, nr_processors);
     }
 
     else ABACUSerror("Delta out of range in Heis_Structure_Factor");
 
-    return;
+    return Scan_Info();
   }
 
-  void Scan_Heis (char whichDSF, DP Delta, int N, int M, int iKmin, int iKmax,
-		  int Max_Secs, DP target_sumrule, bool refine)
+  Scan_Info Scan_Heis (char whichDSF, DP Delta, int N, int M, int iKmin, int iKmax,
+		       int Max_Secs, DP target_sumrule, bool refine)
   {
     int paralevel = 0;
     Vect<int> rank(0,1);
     Vect<int> nr_processors(0,1);
 
-    Scan_Heis (whichDSF, Delta, N, M, iKmin, iKmax, Max_Secs, target_sumrule, refine, paralevel, rank, nr_processors);
-
-    return;
+    return Scan_Heis (whichDSF, Delta, N, M, iKmin, iKmax,
+		      Max_Secs, target_sumrule, refine, paralevel, rank, nr_processors);
   }
 
 

src/UTILS/Data_File_Name.cc

@@ -33,9 +33,9 @@ namespace ABACUS {
   {
     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 == '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";
@@ -58,9 +58,9 @@ namespace ABACUS {
   {
     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 == '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";