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jimlutsko · Oct 22, 2024 · 6eb5f3a · 6eb5f3a
1 parent 1f583f1
commit 6eb5f3a
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Showing 3 changed files with 10 additions and 6 deletions.
diff --git a/include/Species.h b/include/Species.h
@@ -639,6 +639,7 @@ class FMT_Species_EOS : public FMT_Species
   double get_bulk_d2dfex_deta2(double x, const void *param) const;
 
   double get_bulk_ddfex_dx(double x, const void *param) const {return get_bulk_ddfex_deta(x,param)*(M_PI*pow(D_EOS_*hsd_,3))/6;}
+  double get_bulk_d2dfex_dx2(double x, const void *param) const {return get_bulk_d2dfex_deta2(x,param)*((M_PI*pow(D_EOS_*hsd_,3))/6)*((M_PI*pow(D_EOS_*hsd_,3))/6);}
 
 
   // Evaluate EOS free energy functional at point I
@@ -647,7 +648,7 @@ class FMT_Species_EOS : public FMT_Species
 
   virtual void calculateFundamentalMeasures(bool needsTensor);
   virtual void set_fundamental_measure_derivatives(long pos, FundamentalMeasures &fm, void* param = NULL);  
-  virtual void calculateForce(bool needsTensor, void *param = NULL);
+  void calculateForce(void *param);
 
   void add_second_derivative(const DFT_FFT &v, DFT_Vec &d2F, const void *param);
 

diff --git a/src/DFT.cpp b/src/DFT.cpp
@@ -45,7 +45,7 @@ double DFT::real_space_dcf(double r, double x) const
     {
       double hsd1 = e->get_eos_hsd();
       if(r < hsd1)
-	dcf -= (M_PI/12)*(r-hsd1)*(r-hsd1)*(r+2*hsd1)*e->get_bulk_ddfex_dx(x, fmt_);
+	dcf -= (M_PI/12)*(r-hsd1)*(r-hsd1)*(r+2*hsd1)*e->get_bulk_d2dfex_dx2(x, fmt_);
     }
 
   return dcf;
@@ -255,7 +255,9 @@ double DFT::calculateFreeEnergyAndDerivatives_internal_(bool onlyFex)
 	  double F = 0;	  
 	  for(long I=0;I<Ntot;I++)
 	    F += eos_species->dfex(I, fmt_);
-	  F_eos_ += F*dV;      	  
+	  F_eos_ += F*dV;
+
+	  eos_species->calculateForce(&fmt_);
 	}
     }
   F += F_eos_;

diff --git a/src/FMT_Species_EOS.cpp b/src/FMT_Species_EOS.cpp
@@ -119,9 +119,10 @@ void FMT_Species_EOS::set_fundamental_measure_derivatives(long pos, FundamentalM
   eos_weighted_density_[0].Set_dPhi(pos,get_bulk_ddfex_deta(x, param));
 }
 
-void FMT_Species_EOS::calculateForce(bool needsTensor, void *param)
+void FMT_Species_EOS::calculateForce(void *param)
 {
-  FMT_Species::calculateForce(needsTensor);
+  //  if(!no_fmt)
+  //    FMT_Species::calculateForce(needsTensor);
 
   if(eos_.isNull()) return;
 
@@ -137,7 +138,7 @@ void FMT_Species_EOS::calculateForce(bool needsTensor, void *param)
 
   dF_local.do_fourier_2_real();
   dF_local.Real().MultBy(dV);
-  addToForce(dF_local.cReal());   
+  addToForce(dF_local.cReal());
 }
 
 // For this we need sum_J sum_K dV (d2dfex(K)/deta(K) deta(K)) w_eta(K-I) w_eta(K-J)v(J)