Adapted to changes in VMC++

Author: Ithanil

examples/ex4/main.cpp

@@ -84,6 +84,9 @@ class Gaussian1D1POrbital: public WaveFunction{
         }
     }
 
+    double computeWFValue(const double * protovalues){
+        return exp(0.5*protovalues[0]);
+    }
 };
 
 

src/vmc/FFNNWaveFunction.cpp

@@ -81,10 +81,12 @@ void FFNNWaveFunction::computeAllDerivatives(const double *in){
             }
         }
     }
-
 }
 
-
+double FFNNWaveFunction::computeWFValue(const double * protovalues)
+{
+    return sqrt(protovalues[0]);
+}
 
 
 // -- Constructor and destructor

src/vmc/FFNNWaveFunction.hpp

@@ -38,9 +38,9 @@ class FFNNWaveFunction: public WaveFunction{
     // MCI acceptance starting from the new and old sampling functions
     double getAcceptance(const double * protoold, const double * protonew);
 
-    // --- computation of the derivatives
+    // --- computation of the derivatives / wf value
     void computeAllDerivatives(const double *in);
-
+    double computeWFValue(const double * protovalues);
 };
 
 

test/ut1/main.cpp

@@ -129,6 +129,9 @@ class QuadrExponential1D1POrbital: public WaveFunction{
         }
     }
 
+    double computeWFValue(const double * protovalues){
+        return exp(0.5*protovalues[0]);
+    }
 };