(i) Added warning to dwa about deprecation; (ii) same T in tutorial1b…

applications/qmc/dwa/dwa.cpp

@@ -70,7 +70,29 @@ void
           << "\n* DEALINGS IN THE SOFTWARE."
           << "\n*"
           << "\n*****************************************************************************/"
-          << "\n\n";
+          << "\n\n"
+   	  << "\n!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!"
+          << "\n\n"
+          << "\n! WARNING WARNING WARNING "
+          << "\n\n"
+          << "\n! This code is deprecated and will be removed in a future version of ALPS. "
+          << "\n! Meanwhile, we refer to an open source code with similar functionality which "
+          << "\n! can be found here: "
+          << "\n! N. Sadoune and L. Pollet, Efficient and scalable path integral Monte Carlo "
+          << "\n! simulations with worm-type updates for Bose-Hubbard and XXZ models "
+          << "\n! https://scipost.org/SciPostPhysCodeb.9 "
+          << "\n! doi:10.21468/SciPostPhysCodeb.9 "
+          << "\n! doi:10.21468/SciPostPhysCodeb.9-r1.0 "
+          << "\n! https://github.com/LodePollet/worm "
+          << "\n!" 
+          << "\n! Note that for the ALPS DWA code I currently cannot guarantee the results of "
+          << "\n! the momentum distribution nor of the TOF images. Only real space densities  "
+          << "\n! and quantities such as the winding number have been tested for on-site "
+          << "\n! interactions.    " 
+          << "\n! Contact: Lode Pollet <Lode.Pollet@lmu.de> "
+          << "\n\n"
+          << "\n!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!"
+          << "\n\n\n\n";
     }
 
 void
@@ -999,9 +1021,9 @@ void
         std::cout << " Valid : ";
 #endif 
 
-      std::cout << "Checkpoint Sweep " << _sweep_counter
-                << " ... Probability : " << probability_worm_insertion() << " / " << probability_bounce() 
-                ;
+      //std::cout << "Checkpoint Sweep " << _sweep_counter
+      //          << " ... Probability : " << probability_worm_insertion() << " / " << probability_bounce() 
+      //          ;
 
       // measurements
       if (measure_)
@@ -1014,11 +1036,11 @@ void
       if (measure_simulation_speed_)
       {
         std::time(&_simulation_timer.second);
-        std::cout << " ... speed = " << std::difftime(_simulation_timer.second, _simulation_timer.first); 
+        //std::cout << " ... speed = " << std::difftime(_simulation_timer.second, _simulation_timer.first); 
         std::time(&_simulation_timer.first);
       }      
 
-      std::cout << "\n";
+      //std::cout << "\n";
     }
 
 void

lib/pyalps/plot.py

@@ -150,8 +150,8 @@ def plot3D(sets, centeredAtOrigin=False, layer=None):
     if len(shape) < 2 or len(shape) > 3:
       return;
 
-    x = np.arange(shape[0]);
-    y = np.arange(shape[1]);
+    x = np.arange(shape[0], dtype = float);
+    y = np.arange(shape[1], dtype = float);
     if centeredAtOrigin:
       x -= (shape[0]-1)/2.
       y -= (shape[1]-1)/2.
@@ -162,7 +162,7 @@ def plot3D(sets, centeredAtOrigin=False, layer=None):
       if layer == None: # column integrate
         Z = np.sum(Z, axis=2);
       elif layer == "center":
-        Z = Z[:,:,shape[2]/2]
+        Z = Z[:,:,shape[2]//2]
       else:
         Z = Z[:,:,layer]
 

tutorials/dwa-01-bosons/parm1b

@@ -5,7 +5,7 @@ Nmax = 2;
 U    = 1.0;
 mu   = 0.5;
 
-T    = 0.05;
+T    = 0.1;
 
 SWEEPS=2000000;
 THERMALIZATION=150000;

tutorials/dwa-02-density-profile/parm2a

@@ -1,17 +1,18 @@
-LATTICE="inhomogeneous simple cubic lattice"
-L=120
+LATTICE="inhomogeneous simple cubic lattice";
+L=21; 
 
-MODEL="boson Hubbard"
-Nmax=20
-
-t=1.
-U=8.11
-mu="4.05 - (0.0073752*(x-(L-1)/2.)*(x-(L-1)/2.) + 0.0036849*(y-(L-1)/2.)*(y-(L-1)/2.) + 0.0039068155*(z-(L-1)/2.)*(z-(L-1)/2.))"
+MODEL="boson Hubbard";
+Nmax=5; 
 
-THERMALIZATION=1500
-SWEEPS=7000
-SKIP=50
+t=1.;
+U=8.11; 
+mu="4.05 - (0.2*(x-(L-1)/2.)*(x-(L-1)/2.) + 0.2*(y-(L-1)/2.)*(y-(L-1)/2.) + 0.2*(z-(L-1)/2.)*(z-(L-1)/2.))";
 
-MEASURE[Local Density]=1
 
-{ T=1. }
+THERMALIZATION=2000;
+SWEEPS=20000;
+SKIP=10;  
+
+MEASURE[Local Density]=1;
+
+{ T=1.; } 

tutorials/dwa-02-density-profile/parm2b

@@ -1,17 +1,18 @@
-LATTICE="inhomogeneous simple cubic lattice"
-L=60
+LATTICE="inhomogeneous simple cubic lattice";
+L=21; 
 
-MODEL="boson Hubbard"
-Nmax=20
-
-t=1.
-U=60.
-mu="40. - (0.09416*(x-(L-1)/2.)*(x-(L-1)/2.) + 0.12955*(y-(L-1)/2.)*(y-(L-1)/2.) + 0.11496*(z-(L-1)/2.)*(z-(L-1)/2.))"
+MODEL="boson Hubbard";
+Nmax=5; 
 
-THERMALIZATION=1000000
-SWEEPS=3000000
-SKIP=1000
+t=1.;
+U=60; 
+mu="30.0 - (0.2*(x-(L-1)/2.)*(x-(L-1)/2.) + 0.2*(y-(L-1)/2.)*(y-(L-1)/2.) + 0.2*(z-(L-1)/2.)*(z-(L-1)/2.))";
 
-MEASURE[Local Density]=1
 
-{ T=1. }
+THERMALIZATION=100000;
+SWEEPS=2000000;
+SKIP=1000;  
+
+MEASURE[Local Density]=1;
+
+{ T=1.; } 

tutorials/dwa-02-density-profile/tutorial2a.py

@@ -33,20 +33,20 @@
 parms = [
   {
     'LATTICE' : 'inhomogeneous simple cubic lattice' ,
-    'L'       : 120 ,
+    'L'       : 21 ,
 
     'MODEL'   : 'boson Hubbard' ,
-    'Nmax'    : 20 ,
+    'Nmax'    : 5 ,
 
     't'  : 1. ,
     'U'  : 8.11 ,
-    'mu' : '4.05 - (0.0073752*(x-(L-1)/2.)*(x-(L-1)/2.) + 0.0036849*(y-(L-1)/2.)*(y-(L-1)/2.) + 0.0039068155*(z-(L-1)/2.)*(z-(L-1)/2.))' ,
+    'mu' : '4.05 - (0.2*(x-(L-1)/2.)*(x-(L-1)/2.) + 0.2*(y-(L-1)/2.)*(y-(L-1)/2.) + 0.2*(z-(L-1)/2.)*(z-(L-1)/2.))' ,
 
     'T'  : 1. ,
 
-    'THERMALIZATION' : 1500 ,
-    'SWEEPS'         : 7000 ,
-    'SKIP'           : 50 , 
+    'THERMALIZATION' : 2000,
+    'SWEEPS'         : 20000,
+    'SKIP'           : 10, 
 
     'MEASURE[Local Density]': 1
   }

tutorials/dwa-02-density-profile/tutorial2b.py

@@ -33,19 +33,19 @@
 parms = [
   {
     'LATTICE' : 'inhomogeneous simple cubic lattice' ,
-    'L'       : 60 ,
+    'L'       : 21 ,
 
     'MODEL'   : 'boson Hubbard' ,
-    'Nmax'    : 20 ,
+    'Nmax'    : 5 ,
 
     't'  : 1. ,
     'U'  : 60. ,
-    'mu' : '40. - (0.09416*(x-(L-1)/2.)*(x-(L-1)/2.) + 0.12955*(y-(L-1)/2.)*(y-(L-1)/2.) + 0.11496*(z-(L-1)/2.)*(z-(L-1)/2.))' ,
+    'mu' : '30. - (0.2*(x-(L-1)/2.)*(x-(L-1)/2.) + 0.2*(y-(L-1)/2.)*(y-(L-1)/2.) + 0.2*(z-(L-1)/2.)*(z-(L-1)/2.))' ,
 
     'T'  : 1. ,
 
-    'THERMALIZATION' : 1000000 ,
-    'SWEEPS'         : 3000000 ,
+    'THERMALIZATION' : 100000 ,
+    'SWEEPS'         : 2000000 ,
     'SKIP'           : 1000 , 
 
     'MEASURE[Local Density]': 1