fixes

Author: Ithanil

debug/unittests/ut3/main.cpp

@@ -60,23 +60,19 @@ int main(){
     // this integral will give a wrong answer! This is because the starting point is very bad and initialDecorrelation is skipped (as well as the MRT2step automatic setting)
     mci->setX(x);
     mci->integrate(NMC, average, error, 0, 0);
-    std::cout << average[0] << " " << error[0] << std::endl;
     assert( abs(average[0]-CORRECT_RESULT) > 2.*error[0] );
 
     // this integral, instead, will provide the right answer
     mci->setX(x);
     mci->integrate(NMC, average, error, 10, 1000);
-    std::cout << average[0] << " " << error[0] << std::endl;
     assert( abs(average[0]-CORRECT_RESULT) < 2.*error[0] );
 
     // now, doing an integral without finding again the MRT2step and doing the initialDecorrelation will also result in a correct result
     mci->integrate(NMC, average, error, 0, 0);
-    std::cout << average[0] << " " << error[0] << std::endl;
     assert( abs(average[0]-CORRECT_RESULT) < 2.*error[0] );
 
     // and using fixed blocking also gives the same result
     mci->integrate(NMC, average, error, 0, 0, 15);
-    std::cout << average[0] << " " << error[0] << std::endl;
     assert( abs(average[0]-CORRECT_RESULT) < 2.*error[0] );
 
 

src/MCIntegrator.cpp

@@ -13,11 +13,17 @@
 
 void MCI::integrate(const long &Nmc, double * average, double * error, bool findMRT2step, bool initialdecorrelation, size_t nblocks)
 {
-    MCI::integrate(Nmc, average, error, findMRT2step ? -1 : 0, initialdecorrelation ? -1 : 0, nblocks);
+    int stepsMRT2 = findMRT2step ? -1 : 0;
+    int stepsDecorr = initialdecorrelation ? -1 : 0;
+    MCI::integrate(Nmc, average, error, stepsMRT2, stepsDecorr, nblocks);
 }
 
 void MCI::integrate(const long &Nmc, double * average, double * error, int NfindMRT2stepIterations, int NdecorrelationSteps, size_t nblocks)
 {
+    if (Nmc<(long)nblocks) {
+        throw std::invalid_argument("The specified number of MC steps is smaller than the requested number of blocks.");
+    }
+
     long i,j;
     const bool fixedBlocks = (nblocks>0);
     const long stepsPerBlock = fixedBlocks ? Nmc/nblocks : 1;
@@ -151,7 +157,7 @@ void MCI::initialDecorrelation(const int &NdecorrelationSteps)
         for (i=0; i<MIN_NMC; ++i){ delete[] *(_datax+i); }
         delete [] _datax;
     }
-    else {
+    else if (NdecorrelationSteps > 0) {
         this->sample(NdecorrelationSteps, false);
     }
 }

src/MPIMCI.hpp

@@ -66,11 +66,6 @@ namespace MPIMCI
 
     // integrate in parallel and accumulate results
 
-    void integrate(MCI * const mci, const long &Nmc, double * average, double * error, bool findMRT2step=true, bool initialdecorrelation=true, size_t nblocks=0, bool use_mpi=true) // auto-mode-wrapper
-    {
-        integrate(mci, Nmc, average, error, findMRT2step ? -1 : 0, initialdecorrelation ? -1 : 0, nblocks, use_mpi);
-    }
-
     void integrate(MCI * const mci, const long &Nmc, double * average, double * error, int NfindMRT2stepIterations, int NdecorrelationSteps, size_t nblocks=0, bool use_mpi=true) // by setting use_mpi to false you can use this without requiring MPI
     {
         if (use_mpi) {
@@ -104,6 +99,14 @@ namespace MPIMCI
         }
     }
 
+    void integrate(MCI * const mci, const long &Nmc, double * average, double * error, bool findMRT2step=true, bool initialdecorrelation=true, size_t nblocks=0, bool use_mpi=true) // auto-mode-wrapper
+    {
+        int stepsMRT2 = findMRT2step ? -1 : 0;
+        int stepsDecorr = initialdecorrelation ? -1 : 0;
+        integrate(mci, Nmc, average, error, stepsMRT2, stepsDecorr, nblocks, use_mpi);
+    }
+
+
     // finalize MPI
     void finalize()
     {