phys.cpp File Reference

File for giving a parent function to calculate physical quantities by full diagonalization method. More...

#include "phys.hpp"
#include "expec_energy_flct.hpp"
#include "expec_totalspin.hpp"
#include "expec_cisajs.hpp"
#include "expec_cisajscktaltdc.hpp"
#include "wrapperMPI.hpp"

Go to the source code of this file.

Functions
void	phys (struct BindStruct *X, long int neig)
	A main function to calculate physical quantities by full diagonalization method. More...

Detailed Description

File for giving a parent function to calculate physical quantities by full diagonalization method.

Version

0.1, 0.2

Author

Takahiro Misawa (The University of Tokyo)

Kazuyoshi Yoshimi (The University of Tokyo)

Definition in file phys.cpp.

Function Documentation

phys()

void phys	(	struct BindStruct *	X,
		long int	neig
	)

A main function to calculate physical quantities by full diagonalization method.

Parameters

[in,out]	X	CalcStruct list for getting and pushing calculation information
	neig	number of eigenvalues

Version

0.2

add output process of calculation results for general spin

Version

0.1

Author

Takahiro Misawa (The University of Tokyo)

Kazuyoshi Yoshimi (The University of Tokyo)

Parameters

[in,out]	X
[in]	neig

Definition at line 48 of file phys.cpp.

References BindStruct::Check, BindStruct::Def, PhysList::doublon, PhysList::energy, exitMPI(), expec_cisajs(), expec_cisajscktaltdc(), expec_energy_flct(), expec_totalspin(), DefineList::iCalcModel, DefineList::iCalcType, CheckList::idim_max, myrank, DefineList::NsiteMPI, PhysList::num_down, PhysList::num_up, BindStruct::Phys, PhysList::s2, stdoutMPI, PhysList::Sz, v0, and v1.

Referenced by CalcByFullDiag(), and CalcByLOBPCG().

  {
  long int i;
  double tmp_N;
#ifdef _SCALAPACK
  std::complex<double> *vec_tmp;
  int ictxt, ierr, rank;
  long int j, i_max;

  i_max = X->Check.idim_max;

  if(use_scalapack){
  fprintf(stdoutMPI, "In scalapack fulldiag, total spin is not calculated !\n");
  vec_tmp = malloc(i_max*sizeof(std::complex<double>));
  }
  for (i = 0; i < neig; i++) {
    for (j = 0; j < i_max; j++) {
      v0[j + 1] = 0.0;
    }
    if (use_scalapack) {
      MPI_Comm_rank(MPI_COMM_WORLD, &rank);
      GetEigenVector(i, i_max, Z_vec, descZ_vec, vec_tmp);
      if (rank == 0) {
        for (j = 0; j < i_max; j++) {
          v0[j + 1] = vec_tmp[j];
        }
      }
      else {
        for (j = 0; j < i_max; j++) {
          v0[j + 1] = 0.0;
        }
      }
    }
    else {
      if (X->Def.iCalcType == FullDiag) {
        if (myrank == 0) {
          for (j = 0; j < i_max; j++) {
            v0[j + 1] = v1[i][j];
          }
        }
      }
      else {
        for (j = 0; j < i_max; j++) {
          v0[j + 1] = v1[i][j];
        }
      }
    }
  }/*for (i = 0; i < neig; i++)*/
#endif

  if (expec_energy_flct(X, neig, v0, v1) != 0) {
    fprintf(stderr, "Error: calc expec_energy.\n");
    exitMPI(-1);
  }
  if (expec_cisajs(X, neig, v0, v1) != 0) {
    fprintf(stderr, "Error: calc OneBodyG.\n");
    exitMPI(-1);
  }
  if (expec_cisajscktaltdc(X, neig, v0, v1) != 0) {
    fprintf(stderr, "Error: calc TwoBodyG.\n");
    exitMPI(-1);
  }
    
#ifdef _SCALAPACK
  if (use_scalapack) {
    if (X->Def.iCalcType == FullDiag) {
      X->Phys.s2 = 0.0;
      X->Phys.Sz = 0.0;
    }
  }
  else {
    if (X->Def.iCalcType == FullDiag) {
      if (expec_totalspin(X, v1) != 0) {
        fprintf(stderr, "Error: calc TotalSpin.\n");
        exitMPI(-1);
      }
    }
  }
#else
  if (X->Def.iCalcType == FullDiag) {
    if (expec_totalspin(X, neig, v1) != 0) {
      fprintf(stderr, "Error: calc TotalSpin.\n");
      exitMPI(-1);
    }
  }
#endif

  for (i = 0; i < neig; i++) {
    if (X->Def.iCalcModel == Spin || X->Def.iCalcModel == SpinGC) {
      tmp_N = X->Def.NsiteMPI;
    }
    else {
      tmp_N = X->Phys.num_up[i] + X->Phys.num_down[i];
    }
    if (X->Def.iCalcType == FullDiag) {
#ifdef _SCALAPACK
      if (use_scalapack) {
        fprintf(stdoutMPI, "i=%5ld Energy=%10lf N=%10lf Sz=%10lf Doublon=%10lf \n", i, X->Phys.energy, tmp_N,
          X->Phys.Sz, X->Phys.doublon);
      }
      else {
        fprintf(stdoutMPI, "i=%5ld Energy=%10lf N=%10lf Sz=%10lf S2=%10lf Doublon=%10lf \n", i, X->Phys.energy, tmp_N,
          X->Phys.Sz, X->Phys.s2, X->Phys.doublon);
      }
#else
      fprintf(stdoutMPI, "i=%5ld Energy=%10lf N=%10lf Sz=%10lf S2=%10lf Doublon=%10lf \n",
        i, X->Phys.energy[i], tmp_N, X->Phys.Sz[i], X->Phys.s2[i], X->Phys.doublon[i]);
#endif      
    }
    else if (X->Def.iCalcType == CG)
      fprintf(stdoutMPI, "i=%5ld Energy=%10lf N=%10lf Sz=%10lf Doublon=%10lf \n",
        i, X->Phys.energy[i], tmp_N, X->Phys.Sz[i], X->Phys.doublon[i]);
  }
#ifdef _SCALAPACK
  if(use_scalapack) free(vec_tmp);
#endif  
}