Files missed in last commit.

modules/mps_nevpt/mps_nevpt.C

@@ -0,0 +1,89 @@
+#include "type1.h"
+#include "mps_nevpt.h"
+#include <boost/format.hpp>
+#include "sweep.h"
+#include "Stackspinblock.h"
+
+void dmrg(double sweep_tol);
+vector<double> perturber::ZeroEnergy;
+//vector<double> perturber::CoreEnergy;
+
+double readZeroEnergy(){
+  perturber::ZeroEnergy.resize(dmrginp.nroots());
+//  perturber::CoreEnergy.resize(dmrginp.nroots(),0.0);
+
+  std::string efile;
+  efile = str(boost::format("%s%s") % dmrginp.load_prefix() % "/dmrg.e" );
+  FILE* f = fopen(efile.c_str(), "rb");      
+  for(int j=0;j<dmrginp.nroots();++j) {
+    fread( &(perturber::ZeroEnergy[j]), 1, sizeof(double), f);
+  }
+  fclose(f);
+
+//  for(int i=0; i< dmrginp.core_size(); i++)
+//    perturber::CoreEnergy[0] += 2*v_1[0](2*(i+dmrginp.act_size()),2*(i+dmrginp.act_size()));
+//  //perturber::ZeroEnergy[0] +=perturber::CoreEnergy[0];
+//  pout << "Zero order energy for state 0 is " << perturber::ZeroEnergy[0]<<endl;;
+}
+
+void SpinAdapted::mps_nevpt::mps_nevpt(double sweep_tol)
+{
+  //if(!restartpdm){
+  //  if (RESTART && !FULLRESTART)
+  //    restart(sweep_tol, reset_iter);
+  //  else if (FULLRESTART) {
+  //    fullrestartGenblock();
+  //    reset_iter = true;
+  //    sweepParams.restorestate(direction, restartsize);
+  //    sweepParams.calc_niter();
+  //    sweepParams.savestate(direction, restartsize);
+  //    restart(sweep_tol, reset_iter);
+  //  }
+  //  else {
+  //    dmrg(sweep_tol);
+  //  }
+  //}
+
+  if(dmrginp.calc_type() == MPS_NEVPT){
+  //  double sweep_tol = 1e-7;
+    dmrginp.set_calc_type() = DMRG;
+    dmrg(sweep_tol);
+    dmrginp.set_calc_type() = MPS_NEVPT;
+  }
+  dmrginp.set_calc_type() = DMRG;
+  if(!dmrginp.spinAdapted())
+  {
+    MPS::sweepIters = dmrginp.last_site()/2-2;
+    for (int j=0; j<dmrginp.last_site(); j+=2){
+      MPS::siteBlocks_noDES.push_back(StackSpinBlock(j/2, j/2, 0, true)); 
+    //MPS::siteBlocks.push_back(StackSpinBlock(j, j, 0, false)); 
+    }
+  }
+  else
+  {
+    MPS::sweepIters = dmrginp.last_site()-2;
+    for (int j=0; j<dmrginp.last_site(); j++){
+      MPS::siteBlocks_noDES.push_back(StackSpinBlock(j, j, 0, true)); 
+      //MPS::siteBlocks_noDES.push_back(StackSpinBlock(j, j, 0, false)); 
+    }
+  }
+  dmrginp.set_calc_type() = MPS_NEVPT;
+  SweepParams sweepParams;
+  bool direction = true;
+  algorithmTypes atype = dmrginp.algorithm_method();
+  dmrginp.set_algorithm_method() = ONEDOT;
+  //initialize state info and canonicalize wavefunction is always done using onedot algorithm
+  int baseState = dmrginp.nevpt_state_num();
+  if (mpigetrank()==0) {
+    Sweep::InitializeStateInfo(sweepParams, direction, baseState);
+    Sweep::InitializeStateInfo(sweepParams, !direction, baseState);
+    Sweep::CanonicalizeWavefunction(sweepParams, direction, baseState);
+    Sweep::CanonicalizeWavefunction(sweepParams, !direction, baseState);
+    Sweep::CanonicalizeWavefunction(sweepParams, direction, baseState);
+  }
+  dmrginp.set_algorithm_method() = atype;
+  readZeroEnergy();
+  SpinAdapted::mps_nevpt::type1::subspace_Vi(baseState);
+  SpinAdapted::mps_nevpt::type1::subspace_Va(baseState);
+  dmrginp.set_calc_type() = MPS_NEVPT;
+}

modules/mps_nevpt/mps_nevpt.h

@@ -0,0 +1,11 @@
+#ifndef MPS_NEVPT_HEADER
+#define MPS_NEVPT_HEADER
+
+namespace SpinAdapted{
+  namespace mps_nevpt{
+    void mps_nevpt(double sweep_tol);
+
+  }
+}
+
+#endif