Tweak histograms and output

include/ABACUS_Scan.h

@@ -780,7 +780,10 @@ namespace ABACUS {
 	if (info[i].Nfull > 0.0) {
 	  int TT_hr = int(info[i].TT/3600);
 	  int TT_min = int((info[i].TT - 3600.0*TT_hr)/60);
-	  outfile << std::endl << std::setw(20) << base_label[i] << std::setw(25) << std::fixed << std::setprecision(20) << info[i].sumrule_obtained;
+	  outfile << std::endl << std::setw(20) << base_label[i] << std::setw(25);
+	  if (info[i].sumrule_obtained < 1.0) outfile << std::fixed;
+	  else outfile << std::scientific;
+	  outfile << std::setprecision(16) << info[i].sumrule_obtained;
 	  if (info[i].Nfull < 1.0e+10) outfile << std::setw(25) << std::fixed << std::setprecision(0) << info[i].Nfull;
 	  else outfile << std::setw(25) << std::scientific << std::setprecision(16) << info[i].Nfull;
 	  outfile << std::setw(10) << info[i].Ninadm << std::setw(10) << info[i].Ndata << std::setw(10) << info[i].Ndata_conv << std::setw(10) << info[i].Ndata_conv0 << std::setw(10) << TT_hr << " h " << TT_min << " m " << std::fixed << std::showpoint << std::setprecision(3) << info[i].TT - 3600.0*TT_hr - 60.0*TT_min << " s";

scripts/Histograms.py

@@ -15,7 +15,6 @@ for datafilename in args.filenames:
 	x = [line[0] for line in data]
 	y = [line[3] for line in data]
 	fig.add_trace(go.Bar(x=x, y=y))
-
 fig.show()
 
 

src/EXECS/Histogram_RAW_File.cc

@@ -91,7 +91,7 @@ int main(int argc, char* argv[])
 
   if (nfound == 0) {
     cout << "Didn't find any contributing state." << endl;
-    return(1)
+    return(1);
   }
 
   for (int i = 0; i < npts; ++i) {

src/SCAN/General_Scan.cc

@@ -884,7 +884,8 @@ namespace ABACUS {
     LiebLin_Bethe_State spstate;
 
     if (!refine) { // obtain the sps from discretized TBA
-      spstate = Canonical_Saddle_Point_State (c_int, L, N, whichDSF == 'Z' ? 0.0 : kBT);
+      //spstate = Canonical_Saddle_Point_State (c_int, L, N, whichDSF == 'Z' ? 0.0 : kBT);
+      spstate = Canonical_Saddle_Point_State (c_int, L, N, kBT);
     }
     else { // read it from the sps file
       // Check that the sps has the right number of Ix2: