synch

include/DFT_Factory.h

@@ -277,7 +277,7 @@ class DFT_Factory
     /////////////////////////////////////////////////////
     // Thermodynamics
     if(verbose_ && theLog_ != NULL) *theLog_ <<  myColor::GREEN << "#=================================" <<  myColor::RESET << endl;
-    if(verbose_ && theLog_ != NULL) *theLog_ <<  myColor::GREEN << "Thermodynamics:" <<  myColor::RESET << endl << endl;
+    if(verbose_ && theLog_ != NULL) *theLog_ <<  myColor::GREEN << "#Thermodynamics:" <<  myColor::RESET << endl << endl;
 
     xv_ = xl_ = xs1_ = xs2_ = -1;
     dft_->findSpinodal(1.0, 1e-4, xs1_, xs2_, 1e-8);

include/Log.h

@@ -126,7 +126,7 @@ class Log: public std::ostream
 
       if(verbose) *this << "*****************************************************************" << endl;
       if(verbose) if(prog != NULL) *this << prog << " version " << Major << "." << Minor << endl;
-      if(verbose) *this << std::ctime(&now_time) << " " << endl;
+      if(verbose) *this << std::ctime(&now_time); // << " " << endl;
       if(verbose) *this << "#Using:\tLib " << PROJECT_NAME << endl
 	    << "\tversion: " << PROJECT_VER << endl
 	    << "\tgit revision: " << g_GIT_SHA1 << endl;

src/DFT.cpp

@@ -157,8 +157,8 @@ double DFT::calculateFreeEnergyAndDerivatives(bool onlyFex, bool H_dot_Force)
 
   // The following is used when we want to minimize L = (dF/dx_I)^2 = (F_I rho(x_I)')^2 = (F_I)^2 (rho(x_I)')^2
   // In this case, the force is
-  // 0.5*dL/dx_J =  F_I (rho(x_I)')^2 F_IJ rho(x_J)'  + (F_J)^2 (2*rho(x_J)'*rho(x_J)'')
-  //             = [F_I (rho(x_I)')^2 F_IJ  + (F_I)^2 (2*rho(x_J)'')]*rho(x_J)'
+  // 0.5*dL/dx_J =  F_I (rho(x_I)')^2 F_IJ rho(x_J)'  + (F_J)^2 (rho(x_J)'*rho(x_J)'')
+  //             = [F_I (rho(x_I)')^2 F_IJ  + (F_I)^2 (rho(x_J)'')]*rho(x_J)'
   // Here, we calculate the term in square brackets because the last factor is added in the minimization routines.
 
   if(H_dot_Force)
@@ -167,16 +167,19 @@ double DFT::calculateFreeEnergyAndDerivatives(bool onlyFex, bool H_dot_Force)
 	if(s->is_mass_fixed()) throw std::runtime_error("Makes no sense to do H_dot_Force when mass is fixed");
 
 	DFT_Vec &dF = s->getDF();
+	// HERE
 	DFT_Vec dF_copy(dF);
-
 	s->convert_to_alias_deriv(dF);
 	s->convert_to_alias_deriv(dF); // we need two factors of drho_dx	
-
+	//
+
 	DFT_Vec first_term(dF.size());	
 	matrix_dot_v1(dF,first_term);
-
+
+	// HERE
 	s->square_and_scale_with_d2rho_dx2(dF_copy);
 	first_term += dF_copy;
+	//
 
 	dF.set(first_term);
 	s->endForceCalculation(); // Need to do this again to make sure that the boundaries are fixed, when demanded	

src/Minimizer.cpp

@@ -310,7 +310,7 @@ double fireMinimizer2::step()
   if(backtracks_ >= 10) // new control of dt_max_
   {
     stringstream s;
-    s << "Changinging dt_max_ from " << dt_max_ << " to " << min(dt_best_, 0.9*dt_max_) << endl;
+    s << "Changinging dt_max_ from " << dt_max_ << " to " << min(dt_best_, 0.9*dt_max_);
     reportMessage(s.str());
     dt_max_ = min(dt_best_, 0.9*dt_max_);
     dt_best_ = 0;