boost/phoenix: boost verson dependence is checked using BOOST_VERSION

BaseOperator.h

@@ -11,7 +11,12 @@ Sandeep Sharma and Garnet K.-L. Chan
 #include <cmath>
 #include <boost/function.hpp>
 #include <boost/functional.hpp>
+#if __has_include("boost/bind/bind.hpp")
+#include <boost/bind/bind.hpp>
+using namespace boost::placeholders;
+#else
 #include <boost/bind.hpp>
+#endif
 #include <boostutils.h>
 #include "SpinQuantum.h"
 #include "ObjectMatrix.h"

btas/include/btas/btas.h

@@ -8,7 +8,12 @@
 // C++11 involves these classes, however, they're not supported by boost serialization.
 // They should be replaced by STL library in the future.
 #include <boost/function.hpp>
+#if __has_include("boost/bind/bind.hpp")
+#include <boost/bind/bind.hpp>
+using namespace boost::placeholders;
+#else
 #include <boost/bind.hpp>
+#endif
 #include <boost/shared_ptr.hpp>
 
 #include <iostream>

genetic/GAOptimize.C

@@ -9,7 +9,12 @@
 using namespace std;
 
 #include <boost/function.hpp>
+#if __has_include("boost/bind/bind.hpp")
+#include <boost/bind/bind.hpp>
+using namespace boost::placeholders;
+#else
 #include <boost/bind.hpp>
+#endif
 
 #ifndef SERIAL
 #include <boost/mpi.hpp>

input.C

@@ -187,6 +187,9 @@ void SpinAdapted::Input::initialize_defaults()
   m_orbformat=MOLPROFORM;
 
   m_warmup = LOCAL0;
+
+  m_orz3rdmalt1 = -1;
+  m_orz3rdmalt2 = -1;
 }
 
 void SpinAdapted::Input::usedkey_error(string& key, string& line) {
@@ -1197,6 +1200,12 @@ If 2 spins are given, the calculations of transition density matrix between wave
 	m_reset_iterations = true;
       }
 
+      else if(boost::iequals(keyword,  "orz3rdmalt") )
+      {
+        m_orz3rdmalt1 = atoi(tok[1].c_str());
+        m_orz3rdmalt2 = atoi(tok[2].c_str());
+      }
+
       else
       {
         pout << "Unrecognized option :: " << keyword << endl;
@@ -1252,6 +1261,8 @@ If 2 spins are given, the calculations of transition density matrix between wave
   mpi::broadcast(world, m_load_prefix, 0);
   mpi::broadcast(world, m_save_prefix, 0);
   mpi::broadcast(world, m_calc_type, 0);
+  mpi::broadcast(world, m_orz3rdmalt1, 0);
+  mpi::broadcast(world, m_orz3rdmalt2, 0);
 #endif
 
   //make the scratch files   

input.h

@@ -18,7 +18,11 @@ Sandeep Sharma and Garnet K.-L. Chan
 #include "SpinQuantum.h"
 #include "timer.h"
 #include "couplingCoeffs.h"
+#if __has_include("boost/tr1/unordered_map.hpp")
 #include <boost/tr1/unordered_map.hpp>
+#else
+#include <unordered_map>
+#endif
 #include "IntegralMatrix.h"
 
 
@@ -205,6 +209,9 @@ class Input {
   int m_kept_nevpt2_states;
   pair<bool,int> NevPrint;
 
+  int m_orz3rdmalt1;
+  int m_orz3rdmalt2;
+
   friend class boost::serialization::access;
   template<class Archive>
   void serialize(Archive & ar, const unsigned int version)
@@ -234,6 +241,7 @@ class Input {
     ar & n_twodot_noise & m_twodot_noise & m_twodot_gamma & m_guessState;
     ar & m_calc_ri_4pdm & m_store_ripdm_readable & m_nevpt2 & m_conventional_nevpt2 & m_kept_nevpt2_states & NevPrint;
     ar & m_act_size & m_core_size & m_virt_size & m_total_orbs & m_total_spin_orbs_symmetry & m_total_spatial_to_spin & m_total_spin_to_spatial;
+    ar & m_orz3rdmalt1 & m_orz3rdmalt2;
   }
 
 
@@ -572,6 +580,8 @@ class Input {
   const bool &npdm_intermediate() const { return m_npdm_intermediate; }
   bool &npdm_multinode() { return m_npdm_multinode; }
   const bool &npdm_multinode() const { return m_npdm_multinode; }
+  int orz3rdmalt1() const { return m_orz3rdmalt1; }
+  int orz3rdmalt2() const { return m_orz3rdmalt2; }
 };
 }
 #endif

modules/ds0_onepdm/ds0_sweep.C

@@ -193,6 +193,8 @@ double do_one(SweepParams &sweepParams, const bool &warmUp, const bool &forward,
   save_onepdm_spatial_text(onepdm, state, stateB);
   save_onepdm_text(onepdm, state, stateB);
   save_onepdm_spatial_binary(onepdm, state, stateB);
+
+  return sweepParams.get_lowest_energy()[0];
 }
 }
 }

modules/ds1_onepdm/ds1_sweep.C

@@ -192,6 +192,8 @@ double do_one(SweepParams &sweepParams, const bool &warmUp, const bool &forward,
   save_onepdm_spatial_text(onepdm, state, stateB);
   save_onepdm_text(onepdm, state, stateB);
   save_onepdm_spatial_binary(onepdm, state, stateB);
+
+  return sweepParams.get_lowest_energy()[0];
 }
 }
 }

modules/npdm/fourpdm_container.C

@@ -203,7 +203,7 @@ void Fourpdm_container::external_sort_index(const int &i, const int &j)
     }
     long outputbuffsize=sorting_buff*4;
     long outputbuff_position = 0;
-    Sortpdm::batch_index outputbuff[outputbuffsize];
+    Sortpdm::batch_index *outputbuff = new Sortpdm::batch_index[outputbuffsize];
     for(;;){
       // select the smallest one in the current positions of different caches.
       int smallest = 0;
@@ -230,6 +230,7 @@ void Fourpdm_container::external_sort_index(const int &i, const int &j)
       }
       fclose(outputfile);
       //Finish external sort of index.
+      delete [] outputbuff;
 
       //Clean up.
       for(int p=0; p< world.size();p++){