Merge branch 'develop' into scan

src/ExchangeOperator.C

@@ -253,7 +253,7 @@ double ExchangeOperator::update_energy(bool compute_stress)
   if ( gamma_only_ )
     return eex_ = compute_exchange_at_gamma_(s_.wf, 0, compute_stress);
   else
-    return eex_ = compute_exchange_for_general_case_(&s_, 0, compute_stress);
+    return eex_ = compute_exchange_for_general_case_(s_.wf, 0, compute_stress);
 }
 
 ////////////////////////////////////////////////////////////////////////////////
@@ -265,7 +265,7 @@ double ExchangeOperator::update_operator(bool compute_stress)
   if ( gamma_only_ )
     eex_ = compute_exchange_at_gamma_(s_.wf, &dwf0_, compute_stress);
   else
-    eex_ = compute_exchange_for_general_case_(&s_, &dwf0_, compute_stress);
+    eex_ = compute_exchange_for_general_case_(s_.wf, &dwf0_, compute_stress);
 
   // wf0_ is kept as a reference state
   wf0_ = s_.wf;
@@ -288,12 +288,6 @@ void ExchangeOperator::apply_VXC_(double mix, Wavefunction& wf_ref,
       const Context &ctxt = s_.wf.sd(ispin,ikp)->c().context();
       if ( s_.wf.sd(ispin,ikp)->basis().real() )
       {
-#if 0
-        update_sigma();
-        DoubleMatrix dc_proxy(dwf.sd(ispin,ikp)->c());
-        DoubleMatrix dcref_proxy(dwf_ref.sd(ispin,ikp)->c());
-        dc_proxy += dcref_proxy;
-#else
         DoubleMatrix c_proxy(s_.wf.sd(ispin,ikp)->c());
         DoubleMatrix dc_proxy(dwf.sd(ispin,ikp)->c());
         DoubleMatrix cref_proxy(wf_ref.sd(ispin,ikp)->c());
@@ -324,7 +318,6 @@ void ExchangeOperator::apply_VXC_(double mix, Wavefunction& wf_ref,
 
         // |dwf> += mix * |wf_ref> * matproj2
         dc_proxy.gemm('n','n',mix,cref_proxy,matproj2,1.0);
-#endif
       }
       else // complex wave functions
       {
@@ -361,12 +354,12 @@ void ExchangeOperator::apply_VXC_(double mix, Wavefunction& wf_ref,
 }
 
 ////////////////////////////////////////////////////////////////////////////////
-double ExchangeOperator::apply_operator(Wavefunction& dwf)
+void ExchangeOperator::apply_operator(Wavefunction& dwf)
 {
+  cout << "ExchangeOperator::apply_operator" << endl;
   // apply sigmaHF to s_.wf and store result in dwf
   // use the reference function wf0_ and reference sigma(wf) dwf0_
   apply_VXC_(1.0, wf0_, dwf0_, dwf);
-  return eex_;
 }
 
 ////////////////////////////////////////////////////////////////////////////////
@@ -387,14 +380,12 @@ void ExchangeOperator::cell_moved(void)
 ////////////////////////////////////////////////////////////////////////////////
 
 ////////////////////////////////////////////////////////////////////////////////
-double ExchangeOperator::compute_exchange_for_general_case_(const Sample* s,
-  Wavefunction* dwf, bool compute_stress)
+double ExchangeOperator::compute_exchange_for_general_case_
+  (const Wavefunction& wf, Wavefunction* dwf, bool compute_stress)
 {
   Timer tm;
   tm.start();
 
-  const Wavefunction& wf = s->wf;
-
   const double omega = wf.cell().volume();
   const int nkpoints = wf.nkp();
   const int nspin = wf.nspin();

src/ExchangeOperator.h

@@ -43,8 +43,8 @@ class ExchangeOperator
   // copy of wf
   Wavefunction wfc_;
 
-  double compute_exchange_for_general_case_(const Sample* s, Wavefunction* dwf,
-    bool compute_stress);
+  double compute_exchange_for_general_case_(const Wavefunction& wf,
+    Wavefunction* dwf, bool compute_stress);
   double compute_exchange_at_gamma_(const Wavefunction &wf, Wavefunction* dwf,
     bool compute_stress);
   void   apply_VXC_(double mix, Wavefunction& wf_ref,
@@ -190,7 +190,7 @@ class ExchangeOperator
   double eex() { return eex_; };
   double update_energy(bool compute_stress);
   double update_operator(bool compute_stress);
-  double apply_operator(Wavefunction& dwf);
+  void apply_operator(Wavefunction& dwf);
   void add_stress (std::valarray<double> & sigma_exc);
   void cell_moved(void);
 };

src/qb.C

@@ -356,7 +356,7 @@ int main(int argc, char **argv, char **envp)
     // first argument is "-server"
     string inputfilename(argv[2]);
     string outputfilename(argv[3]);
-    bool echo = false;
+    bool echo = true;
     ui.processCmdsServer(inputfilename, outputfilename, "[qbox]", echo);
   }
   else