ABACUS/deprec/src/EXECS/LiebLin_DSF_over_Ensemble_p...

/**********************************************************

This software is part of J.-S. Caux's ABACUS library.

Copyright (c) J.-S. Caux.

-----------------------------------------------------------

File:  LiebLin_DSF_over_Ensemble_par.cc

Purpose:  main function for ABACUS for LiebLin gas, averaging over an Ensemble, parallel implementation.

***********************************************************/

#include "ABACUS.h"
#include "mpi.h"

using namespace std;
using namespace ABACUS;


int main(int argc, char* argv[])
{

  if (argc != 10) { // provide some info

    cout << endl << "Welcome to ABACUS\t(copyright J.-S. Caux)." << endl;
    cout << endl << "Usage of LiebLin_DSF_Tgt0 executable: " << endl;
    cout << endl << "Provide the following arguments:" << endl << endl;
    cout << "char whichDSF \t\t Which structure factor should be calculated ?  Options are:  "
      "d for rho rho, g for psi psi{dagger}, o for psi{dagger} psi" << endl;
    cout << "DP c_int \t\t Value of the interaction parameter:  use positive real values only" << endl;
    cout << "DP L \t\t\t Length of the system:  use positive real values only" << endl;
    cout << "int N \t\t\t Number of particles:  use positive integer values only" << endl;
    cout << "int iKmin" << endl << "int iKmax \t\t Min and max momentum integers to scan over:  "
      "recommended values:  -2*N and 2*N" << endl;
    cout << "DP kBT \t\t Temperature (positive only of course)" << endl;
    cout << "int Max_Secs \t\t Allowed computational time:  (in seconds)" << endl;
    cout << "bool refine \t\t Is this a refinement of earlier calculations ?  (0 == false, 1 == true)" << endl;
    cout << endl << "EXAMPLE: " << endl << endl;
    cout << "LiebLin_DSF_over_Ensemble d 1.0 100.0 100 0 200 0.56 10 600 0" << endl << endl;
  }

  else { // (argc == 10), correct nr of arguments
    char whichDSF = *argv[1];
    DP c_int = atof(argv[2]);
    DP L = atof(argv[3]);
    int N = atoi(argv[4]);
    int iKmin = atoi(argv[5]);
    int iKmax = atoi(argv[6]);
    DP kBT = atof(argv[7]);
    int Max_Secs = atoi(argv[8]);
    bool refine = (atoi(argv[9]) == 1);

    if (refine == false) ABACUSerror("Please run the serial version of LiebLin_DSF_over_Ensemble first.");

    MPI::Init(argc, argv);

    DP tstart = MPI::Wtime();

    int rank = MPI::COMM_WORLD.Get_rank();
    int nr_processors = MPI::COMM_WORLD.Get_size();

    if (nr_processors < 2) ABACUSerror("Give at least 2 processors to ABACUS parallel !");


    // Start by constructing (or loading) the state ensemble.

    LiebLin_Diagonal_State_Ensemble ensemble;

    stringstream ensfilestrstream;
    ensfilestrstream << "LiebLin_c_int_" << c_int << "_L_" << L << "_N_" << N << "_kBT_" << kBT << ".ens";
    string ensfilestr = ensfilestrstream.str();
    const char* ensfile_Cstr = ensfilestr.c_str();

    if (!refine) { // Construct the state ensemble
      ensemble = LiebLin_Thermal_Saddle_Point_Ensemble (c_int, L, N, kBT);
      ensemble.Save(ensfile_Cstr); // Save the ensemble
    }

    else { // load the ensemble data
      ensemble.Load(c_int, L, N, ensfile_Cstr);
    }

    MPI_Barrier (MPI::COMM_WORLD);

    // Now perform the DSF calculation over each state in the ensemble

    int Max_Secs_used = Max_Secs/ensemble.nstates;

    DP supercycle_time = 600.0; // allotted time per supercycle

    if (Max_Secs_used <= supercycle_time) ABACUSerror("Please allow more time in LiebLin_DSF_par.");

    // Main loop over ensemble:
    for (int ns = 0; ns < ensemble.nstates; ++ns) {

      tstart = MPI::Wtime();
      DP tnow = MPI::Wtime();

      string defaultScanStatename = ensemble.state[ns].label;

      while (tnow - tstart < Max_Secs_used - supercycle_time) { // space for one more supercycle

	if (rank == 0)
	  // Split up thread list into chunks, one per processor
	  Prepare_Parallel_Scan_LiebLin (whichDSF, c_int, L, N, iKmin, iKmax, kBT, defaultScanStatename, nr_processors);

	// Barrier synchronization, to make sure other processes wait for process of rank 0
	// to have finished splitting up the thr file into pieces before starting:
	MPI_Barrier (MPI::COMM_WORLD);

	// then everybody gets going on their own chunk !
	Scan_LiebLin (whichDSF, ensemble.state[ns], ensemble.state[ns].label, iKmin, iKmax, supercycle_time, 1.0e+6, refine, rank, nr_processors);

	// Another barrier synchronization
	MPI_Barrier (MPI::COMM_WORLD);

	// Now that everybody is done, digest data into unique files

	if (rank == 0)
	  Wrapup_Parallel_Scan_LiebLin (whichDSF, c_int, L, N, iKmin, iKmax, kBT, defaultScanStatename, nr_processors);

	// Another barrier synchronization
	MPI_Barrier (MPI::COMM_WORLD);

	tnow = MPI::Wtime();

      } // while (tnow - tstart...

    } // for ns


    MPI_Barrier (MPI::COMM_WORLD);


    // Final wrapup of the data
    if (rank == 0) {

      // Evaluate the f-sumrule
      stringstream FSR_stringstream;  string FSR_string;
      Data_File_Name (FSR_stringstream, whichDSF, c_int, L, N, iKmin, iKmax, kBT, 0.0, "");
      FSR_stringstream << "_ns_" << ensemble.nstates << ".fsr";
      FSR_string = FSR_stringstream.str();    const char* FSR_Cstr = FSR_string.c_str();

      DP Chem_Pot = 0.0;

      Evaluate_F_Sumrule (whichDSF, c_int, L, N, kBT, ensemble.nstates, Chem_Pot, iKmin, iKmax, FSR_Cstr);
    }

    MPI_Barrier (MPI::COMM_WORLD);

  } // correct nr of arguments

  MPI::Finalize();

  return(0);
}