phys.c File Reference

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

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

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Functions
void	phys (struct BindStruct *X, unsigned 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.c.

Function Documentation

phys()

void phys	(	struct BindStruct *	X,
		unsigned 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.c.

References PhysList::all_doublon, PhysList::all_energy, PhysList::all_num_down, PhysList::all_num_up, PhysList::all_s2, PhysList::all_sz, BindStruct::Check, BindStruct::Def, PhysList::doublon, PhysList::eigen_num, PhysList::energy, exitMPI(), expec_cisajs(), expec_cisajscktaltdc(), expec_energy_flct(), expec_totalspin(), DefineList::iCalcModel, DefineList::iCalcType, CheckList::idim_max, L_vec, 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 unsigned int i, j, i_max;
  double tmp_N;
  i_max = X->Check.idim_max;
#ifdef _SCALAPACK
  double complex *vec_tmp;
  int ictxt, ierr, rank;
  if(use_scalapack){
  fprintf(stdoutMPI, "In scalapack fulldiag, total spin is not calculated !\n");
  vec_tmp = malloc(i_max*sizeof(double complex));
  }
#endif
  for (i = 0; i < neig; i++) {
#ifdef _SCALAPACK
    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] = L_vec[i][j];
                }
            }
        } else {
            for (j = 0; j < i_max; j++) {
                v0[j + 1] = L_vec[i][j];
            }

        }
    }
#else
    for (j = 0; j < i_max; j++) {
      v0[j + 1] = L_vec[i][j];
    }    
#endif

    X->Phys.eigen_num = i;
    if (expec_energy_flct(X) != 0) {
      fprintf(stderr, "Error: calc expec_energy.\n");
      exitMPI(-1);
    }
    if (expec_cisajs(X, v1) != 0) {
      fprintf(stderr, "Error: calc OneBodyG.\n");
      exitMPI(-1);
    }
    if (expec_cisajscktaltdc(X, 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, v1) != 0) {
        fprintf(stderr, "Error: calc TotalSpin.\n");
        exitMPI(-1);
      }
    }
#endif
    
    if (X->Def.iCalcModel == Spin || X->Def.iCalcModel == SpinGC) {
      tmp_N = X->Def.NsiteMPI;
    } else {
      tmp_N = X->Phys.num_up + X->Phys.num_down;
    }

    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, tmp_N,
              X->Phys.Sz, X->Phys.s2, X->Phys.doublon);
      
#endif      
    }
    else if (X->Def.iCalcType == CG)
      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);
    X->Phys.all_energy[i] = X->Phys.energy;
    X->Phys.all_doublon[i] = X->Phys.doublon;
    X->Phys.all_sz[i] = X->Phys.Sz;
    X->Phys.all_s2[i] = X->Phys.s2;
    X->Phys.all_num_up[i] = X->Phys.num_up;
    X->Phys.all_num_down[i] = X->Phys.num_down;
  }
#ifdef _SCALAPACK
  if(use_scalapack) free(vec_tmp);
#endif  
}

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