enable accuracy vs time comparisons

Author: jtkrogel

src/QMCHamiltonians/CoulombPBCAA.cpp

@@ -131,19 +131,31 @@ CoulombPBCAA::CoulombPBCAA(ParticleSet& ref, bool active, bool computeForces)
     //ewald.findOptKGrid(R);
 
 
-    ewald.setupOpt(R,dt);
 
-    app_log()<<"   sr ref : "<< ewald.ewaldEnergySR(R) <<std::endl;
-    app_log()<<"   sr opt : "<< ewald.ewaldEnergySROpt(dt) <<"  "<<ewald.getKappa() <<std::endl;
+
+    //auto g = 2*ewald.nkmax+1;
+    //size_t nkpoints_ref = g[0]*g[1]*g[2];
+
+    //ewald.setupOpt(R,dt);
+    //
+    //app_log()<<"   sr ref : "<< sr_ref <<std::endl;
+    //app_log()<<"   sr opt : "<< ewald.ewaldEnergySROpt(dt) <<"  "<<ewald.getKappa() <<std::endl;
+    //
+    //
+    //app_log()<<std::endl;
+    //app_log()<<std::endl;
+    //
+    //app_log()<<"   lr ref : "<< lr_ref<<" "<< nkpoints_ref <<std::endl;
+    //app_log()<<"   lr opt : "<< ewald.ewaldEnergyLROpt(R) <<"  "<< ewald.getNkpoints() <<std::endl;
+    //
+    //app_log()<<"   ewald optimized energy: "<<ewald.ewaldEnergyOpt(R,dt)<<std::endl;
+
 
 
     app_log()<<std::endl;
     app_log()<<std::endl;
 
-    RealType lr_ref =  ewald.ewaldEnergyLR(R);
-    auto g = 2*ewald.nkmax+1;
-    app_log()<<"   lr ref : "<< lr_ref<<" "<< g[0]*g[1]*g[2] <<std::endl;
-    app_log()<<"   lr opt : "<< ewald.ewaldEnergyLROpt(R) <<"  "<< ewald.getNkpoints() <<std::endl;
+    ewald.printErrorAndTimeVSTolerance(R,dt);
 
 
 

src/QMCHamiltonians/EwaldTools.h

@@ -14,6 +14,8 @@
 #define EWALD_TOOLS_H
 
 #include "QMCHamiltonians/EwaldRef.h"
+#include "Utilities/Clock.h"
+
 
 namespace qmcplusplus
 {
@@ -810,6 +812,27 @@ class AnisotropicEwald
     }
   }
 
+  template<typename PA, typename DT>
+  void printErrorAndTimeVSTolerance(const PA& R, const DT& dt)
+  {
+    std::cout << std::scientific;
+    real_t ref_errtol = 1e-20;
+    real_t t1,t2,t3;
+    for(int n=0;n<16;n++)
+    {
+      real_t errtol = 1.0*std::pow(10.0,-n);
+      setupOpt(R,dt,errtol);
+      real_t sr_ref = ewaldEnergySR(R,ref_errtol);
+      real_t lr_ref = ewaldEnergyLR(R,ref_errtol);
+      t1 = cpu_clock();
+      real_t sr     = ewaldEnergySROpt(dt);
+      t2 = cpu_clock();      
+      real_t lr     = ewaldEnergyLROpt(R);
+      t3 = cpu_clock();
+      std::cout<<n<<" "<<errtol<<" "<<sr-sr_ref<<" "<<lr-lr_ref<<" "<<t2-t1<<" "<<t3-t2<<" "<<getNkpoints()<<std::endl;
+    }
+
+  }
 
 
   /// SR (real-space) part of total energy computed adaptively