single-particle update support for MultiComponentWaveFunction

DCM-UPB · Aug 14, 2019 · f3494d3 · f3494d3
1 parent 7ff9775
commit f3494d3
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Showing 2 changed files with 29 additions and 16 deletions.
diff --git a/include/vmc/MultiComponentWaveFunction.hpp b/include/vmc/MultiComponentWaveFunction.hpp
@@ -9,7 +9,7 @@
 namespace vmc
 {
 
-class MultiComponentWaveFunction: public WaveFunction
+class MultiComponentWaveFunction final: public WaveFunction
 {
 private:
     std::vector<WaveFunction *> _wfs;
@@ -24,31 +24,33 @@ class MultiComponentWaveFunction: public WaveFunction
     }
 
     // we contain ProtoFunctionInterfaces as members, so we need to implement these:
-    void _newToOld() override;
-    void _oldToNew() override;
+    void _newToOld() final;
+    void _oldToNew() final;
 
 public:
     MultiComponentWaveFunction(int nspacedim, int npart, bool flag_vd1 = false, bool flag_d1vd1 = false, bool flag_d2vd1 = false):
             WaveFunction(nspacedim, npart, 0, 0, flag_vd1, flag_d1vd1, flag_d2vd1) {}
-    ~MultiComponentWaveFunction() override
+    ~MultiComponentWaveFunction() final
     {
         _wfs.clear();
     }
 
 
     void addWaveFunction(WaveFunction * wf);
 
-    void setVP(const double * vp) override;
+    void setVP(const double vp[]) final;
 
-    void getVP(double * vp) const override;
+    void getVP(double vp[]) const final;
 
-    void protoFunction(const double * in, double * out) override;
+    void protoFunction(const double in[], double out[]) final;
 
-    double acceptanceFunction(const double * protoold, const double * protonew) const override;
+    double acceptanceFunction(const double protoold[], const double protonew[]) const final;
 
-    void computeAllDerivatives(const double * x) override;
+    double updatedAcceptance(const mci::WalkerState &wlk, const double protoold[], double protonew[]) final;
 
-    double computeWFValue(const double * protovalues) const override;
+    void computeAllDerivatives(const double x[]) final;
+
+    double computeWFValue(const double protovalues[]) const final;
 };
 } // namespace vmc
 

diff --git a/src/MultiComponentWaveFunction.cpp b/src/MultiComponentWaveFunction.cpp
@@ -112,7 +112,7 @@ void MultiComponentWaveFunction::computeAllDerivatives(const double x[])
     }
 }
 
-double MultiComponentWaveFunction::computeWFValue(const double * protovalues) const
+double MultiComponentWaveFunction::computeWFValue(const double protovalues[]) const
 {
     double out = 1.;
     int contproto = 0;
@@ -123,7 +123,7 @@ double MultiComponentWaveFunction::computeWFValue(const double * protovalues) co
     return out;
 }
 
-double MultiComponentWaveFunction::acceptanceFunction(const double * protoold, const double * protonew) const
+double MultiComponentWaveFunction::acceptanceFunction(const double protoold[], const double protonew[]) const
 {
     double acceptance = 1.;
     int contproto = 0;
@@ -134,7 +134,18 @@ double MultiComponentWaveFunction::acceptanceFunction(const double * protoold, c
     return acceptance;
 }
 
-void MultiComponentWaveFunction::protoFunction(const double * in, double * out)
+double MultiComponentWaveFunction::updatedAcceptance(const mci::WalkerState &wlk, const double protoold[], double protonew[])
+{
+    double acceptance = 1.;
+    int contproto = 0;
+    for (WaveFunction * wf : _wfs) {
+        acceptance *= wf->updatedAcceptance(wlk, protoold + contproto, protonew + contproto);
+        contproto += wf->getNProto();
+    }
+    return acceptance;
+}
+
+void MultiComponentWaveFunction::protoFunction(const double in[], double out[])
 {
     int contproto = 0;
     for (WaveFunction * wf : _wfs) {
@@ -144,7 +155,7 @@ void MultiComponentWaveFunction::protoFunction(const double * in, double * out)
 }
 
 
-void MultiComponentWaveFunction::getVP(double * vp) const
+void MultiComponentWaveFunction::getVP(double vp[]) const
 {
     int contvp = 0;
     for (WaveFunction * wf : _wfs) {
@@ -154,7 +165,7 @@ void MultiComponentWaveFunction::getVP(double * vp) const
 }
 
 
-void MultiComponentWaveFunction::setVP(const double * vp)
+void MultiComponentWaveFunction::setVP(const double vp[])
 {
     int contvp = 0;
     for (WaveFunction * wf : _wfs) {
@@ -201,4 +212,4 @@ void MultiComponentWaveFunction::_oldToNew()
         wf->oldToNew();
     }
 }
-} // namespace vmc
+} // namespace vmc