moved directories to config file

loglogfile.txt

+0.93
+0.9425
+0.955
+0.9675
+0.98
+0.9925
+1.005
+1.0175

src/config/mc

 [General]
-nL = 12,16,24,32,48
-betastart = 0.94
-betaend = 1.04
-nbeta = 10
+nL = 8,12,16,24,32,48
+betastart = 0.93
+betaend = 1.03
+nbeta = 8
+
 
 [IO]
-logfilename = ../log/logfile.txt
+outdir = ../out
+logdir = ../log
+logfile = logfile.txt
 
 [END]

src/main.cpp

@@ -154,24 +154,34 @@ inline void coutsv(StateVector& vec)
 
 // ---------------------------------------
 
+const int myid = 0; // remove once a parallelization is available
+
 #include "Heisenberg.h"
 #include "Ising.h"
 #include "Phi4.h"
 #include "BlumeCapel.h"
 #include "XXZAntiferro.h"
 
-const std::string outdir = "../out/";
-const int myid = 0;
-
 #include "marqov.h"
+
 int main()
 {
+	// read config files
 	RegistryDB registry("../src/config");
 
+
 	// remove old output and prepare new one
-	std::string command = "rm -r " + outdir;
+	std::string outdir = registry.Get<std::string>("mc", "IO", "outdir" );
+	std::string logdir = registry.Get<std::string>("mc", "IO", "logdir" );
+
+	std::string command;
+	command = "rm -r " + outdir;
 	system(command.c_str());
+	command = "rm -r " + logdir;
+	system(command.c_str());
+
 	makeDir(outdir);
+	makeDir(logdir);
 	
 
 	// ------------------ live view -----------------------
@@ -190,17 +200,18 @@ int main()
 	*/
 	// ----------------------------------------------------
 
-	auto  nL = registry.Get<std::vector<int> >("mc", "General", "nL" );
 
+	// extract Monte Carlo parameters
+	auto  nL = registry.Get<std::vector<int> >("mc", "General", "nL" );
 	int    nbeta     = registry.Get<int>("mc", "General", "nbeta" );
 	double betastart = registry.Get<double>("mc", "General", "betastart" );
 	double betaend   = registry.Get<double>("mc", "General", "betaend" );
-
 	double betastep = (betaend - betastart) / double(nbeta);
 
 
-	std::string logfilename = registry.Get<std::string>("mc", "IO", "logfilename" );
-	std::ofstream os(logfilename);
+	// write temperatures in logfile
+	std::string logfile = registry.Get<std::string>("mc", "IO", "logfile" );
+	std::ofstream os(logdir+"/"+logfile);
 	for (int i=0; i<nbeta; i++) os << betastart + i*betastep << endl;
 	os.close();
 
@@ -215,6 +226,7 @@ int main()
 		// extract lattice size and prepare directories
 		const int L = nL[j];
 		cout << endl << "L = " << L << endl << endl;
+		cout << outdir+std::to_string(L) << endl;
 		makeDir(outdir+std::to_string(L));
 
 		// temperature loop
@@ -227,7 +239,7 @@ int main()
 			RegularLattice lattice(L, dim);
 		
 			// set up outfile
-			std::string outfile = outdir+std::to_string(L)+"/"+std::to_string(i)+".h5";
+			std::string outfile = outdir+"/"+std::to_string(L)+"/"+std::to_string(i)+".h5";
 
 			// set up model
 //			Marqov<RegularLattice, Ising<int> > marqov(lattice, currentbeta, outfile);
@@ -243,8 +255,8 @@ int main()
 
 
 			// number of EMCS during relaxation and measurement
-			const int nrlx = 1000;
-			const int nmsr = 2000;  
+			const int nrlx = 2500;
+			const int nmsr = 5000;  
 
 
 			// perform simulation

src/update.h

@@ -233,6 +233,8 @@ inline int Marqov<Grid, Hamiltonian>::metropolisstep(int rsite)
     
     double dE 	= interactionenergydiff + onsiteenergydiff + (multisiteenergynew - multisiteenergyold);
 
+	// improve me: what about models with discrete statevectors where the acceptance probability should be
+	// looked up in tables? -> specialized Metropolis routine for this case??
 
     int retval = 0;
     if ( dE <= 0 )
@@ -240,7 +242,7 @@ inline int Marqov<Grid, Hamiltonian>::metropolisstep(int rsite)
         svold = svnew;
         retval = 1;
     }
-    else if (rng.d() < exp(-ham.beta*dE)) 
+    else if (rng.d() < exp(-ham.beta*dE))
     {
         svold = svnew;
         retval = 1;