synch

jimlutsko · Oct 8, 2024 · c94a4ee · c94a4ee
1 parent a19299f
commit c94a4ee
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Showing 2 changed files with 12 additions and 7 deletions.
diff --git a/include/Species.h b/include/Species.h
@@ -127,7 +127,9 @@ class Species
   double evaluate_external_field(const External_Field &f);
 
   // Placeholders for FMT-specific functionality: non-FMT classes do nothing  
-  virtual double getHSD() const { return 0.0;}  
+  virtual double getHSD() const { return 0.0;}
+  virtual double get_hsd() const { return getHSD();}
+
   //  virtual void set_fundamental_measure_derivatives(FundamentalMeasures &fm, long pos, bool needsTensor) {}
   virtual void set_fundamental_measure_derivatives(long pos, FundamentalMeasures &fm, void* param = NULL) {}
 
@@ -239,6 +241,7 @@ class FMT_Species : public Species
   ~FMT_Species(){}
 
   virtual double getHSD() const { return hsd_;}
+
   double getEta(long pos) const { return fmt_weighted_densities[EI()].real(pos);}
   double getS(long pos) const { return fmt_weighted_densities[SI()].real(pos);}
   double getV(int j, long pos)      const { return fmt_weighted_densities[VI(j)].real(pos);}
@@ -646,7 +649,7 @@ class FMT_Species_EOS : public FMT_Species
   void convolute_eos_eta_weight_with(const DFT_FFT &v, DFT_FFT &result, bool bConjugate = false) const
   { convolute_weight_with(eos_weighted_density_[0].wk(), v, result, bConjugate );}
 
-
+  double get_eos_weight(long l) const { return eos_weighted_density_[0].getWeight(l);}
 
   //  double get_eos_measure(long pos) const { return eos_weighted_density_[0].real(pos);}
 

diff --git a/src/FMT_Species_EOS.cpp b/src/FMT_Species_EOS.cpp
@@ -53,6 +53,7 @@ double FMT_Species_EOS::effDensity(long I)
   return x;
 }
 
+// this is F/V: note that fmt.get_fex gives F/N
 double FMT_Species_EOS::get_bulk_dfex(double x, const void *param) const
 {
   if(eos_.isNull()) return 0;
@@ -67,10 +68,11 @@ double FMT_Species_EOS::get_bulk_ddfex_deta(double x, const void *param) const
 {
   if(eos_.isNull()) return 0;
 
-  double HSeta = M_PI*x*hsd_*hsd_*hsd_/6;
+  double   eta = M_PI*x*hsd_*hsd_*hsd_/6;
   FMT &fmt     = *((FMT*) param);
 
-  double dfdft_dx = fmt.get_fex(HSeta) + HSeta*fmt.get_dfex_deta(HSeta) + 2*avdw_*x;
+  double dfdft_dx = fmt.get_fex(eta) + eta*fmt.get_dfex_deta(eta) + 2*avdw_*x;
+
   double dx_deta  = 6/(M_PI*hsd_*hsd_*hsd_*D_EOS_*D_EOS_*D_EOS_);
 
   return dx_deta*(eos_.f1ex(x) - dfdft_dx);
@@ -80,12 +82,12 @@ double FMT_Species_EOS::get_bulk_d2dfex_deta2(double x, const void *param) const
 {
   if(eos_.isNull()) return 0;
 
-  double HSeta = M_PI*x*hsd_*hsd_*hsd_/6;
+  double   eta = M_PI*x*hsd_*hsd_*hsd_/6;
   FMT &fmt     = *((FMT*) param);
 
-  double dHSeta_dx = M_PI*hsd_*hsd_*hsd_/6;
+  double deta_dx = M_PI*hsd_*hsd_*hsd_/6;
 
-  double d2fdft_dx2 = dHSeta_dx*(2*fmt.get_dfex_deta(HSeta) + HSeta*fmt.get_d2fex_deta2(HSeta)) + 2*avdw_;
+  double d2fdft_dx2 = deta_dx*(2*fmt.get_dfex_deta(eta) + eta*fmt.get_d2fex_deta2(eta)) + 2*avdw_;
 
   double dx_deta = 6/(M_PI*hsd_*hsd_*hsd_*D_EOS_*D_EOS_*D_EOS_);