CalcSpectrum.c

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/* HPhi  -  Quantum Lattice Model Simulator */
/* Copyright (C) 2015 Takahiro Misawa, Kazuyoshi Yoshimi, Mitsuaki Kawamura, Youhei Yamaji, Synge Todo, Naoki Kawashima */

/* This program is free software: you can redistribute it and/or modify */
/* it under the terms of the GNU General Public License as published by */
/* the Free Software Foundation, either version 3 of the License, or */
/* (at your option) any later version. */

/* This program is distributed in the hope that it will be useful, */
/* but WITHOUT ANY WARRANTY; without even the implied warranty of */
/* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the */
/* GNU General Public License for more details. */

/* You should have received a copy of the GNU General Public License */
/* along with this program.  If not, see <http://www.gnu.org/licenses/>. */
#include "mltply.h"
#include "CalcSpectrum.h"
#include "CalcSpectrumByLanczos.h"
#include "CalcSpectrumByBiCG.h"
#include "CalcSpectrumByTPQ.h"
#include "CalcSpectrumByFullDiag.h"
#include "CalcTime.h"
#include "SingleEx.h"
#include "PairEx.h"
#include "wrapperMPI.h"
#include "FileIO.h"
#include "mfmemory.h"
#include "readdef.h"
#include "sz.h"
#include "check.h"
#include "diagonalcalc.h"
int OutputSpectrum(
  struct EDMainCalStruct *X,
  int Nomega,
  double complex *dcSpectrum,
  double complex *dcomega) 
{
  FILE *fp;
  char sdt[D_FileNameMax];
  int i;

  //output spectrum
  sprintf(sdt, cFileNameCalcDynamicalGreen, X->Bind.Def.CDataFileHead);
  if(childfopenMPI(sdt, "w", &fp)!=0){
    return FALSE;
  }

  for (i = 0; i < Nomega; i++) {
    fprintf(fp, "%.10lf %.10lf %.10lf %.10lf \n",
      creal(dcomega[i]-X->Bind.Def.dcOmegaOrg), cimag(dcomega[i]-X->Bind.Def.dcOmegaOrg),
      creal(dcSpectrum[i]), cimag(dcSpectrum[i]));
  }/*for (i = 0; i < Nomega; i++)*/

  fclose(fp);
  return TRUE;
}/*int OutputSpectrum*/

int CalcSpectrum(
         struct EDMainCalStruct *X
                 ) {
    char sdt[D_FileNameMax];
    char *defname;
    unsigned long int i;
    unsigned long int i_max = 0;
    int i_stp;
    int iFlagListModified = FALSE;
    FILE *fp;
    double dnorm;

    //ToDo: Nomega should be given as a parameter
    int Nomega;
    double complex OmegaMax, OmegaMin;
    double complex *dcSpectrum;
    double complex *dcomega;
    size_t byte_size;

    //set omega
    if (SetOmega(&(X->Bind.Def)) != TRUE) {
        fprintf(stderr, "Error: Fail to set Omega.\n");
        exitMPI(-1);
    } else {
        if (X->Bind.Def.iFlgSpecOmegaOrg == FALSE) {
            X->Bind.Def.dcOmegaOrg = I*(X->Bind.Def.dcOmegaMax - X->Bind.Def.dcOmegaMin) / (double) X->Bind.Def.iNOmega;
        }
    }
    /*
     Set & malloc omega grid
    */
    Nomega = X->Bind.Def.iNOmega;
    c_malloc1(dcSpectrum, Nomega);
    c_malloc1(dcomega, Nomega);
    OmegaMax = X->Bind.Def.dcOmegaMax + X->Bind.Def.dcOmegaOrg;
    OmegaMin = X->Bind.Def.dcOmegaMin + X->Bind.Def.dcOmegaOrg;
    for (i = 0; i < Nomega; i++) {
        dcomega[i] = (OmegaMax - OmegaMin) / Nomega * i + OmegaMin;
    }
    fprintf(stdoutMPI, "\nFrequency range:\n");
    fprintf(stdoutMPI, "  Omega Max. : %15.5e %15.5e\n", creal(OmegaMax), cimag(OmegaMax));
    fprintf(stdoutMPI, "  Omega Min. : %15.5e %15.5e\n", creal(OmegaMin), cimag(OmegaMin));
    fprintf(stdoutMPI, "  Num. of Omega : %d\n", Nomega);

    if (X->Bind.Def.NSingleExcitationOperator == 0 && X->Bind.Def.NPairExcitationOperator == 0) {
        fprintf(stderr, "Error: Any excitation operators are not defined.\n");
        exitMPI(-1);
    }
    //Make New Lists
    if (MakeExcitedList(&(X->Bind), &iFlagListModified) == FALSE) {
        return FALSE;
    }
    X->Bind.Def.iFlagListModified=iFlagListModified;

    //Set Memory
    c_malloc1(v1Org, X->Bind.Check.idim_maxOrg+1);
    for(i=0; i<X->Bind.Check.idim_maxOrg+1; i++){
      v1Org[i]=0;
    }
    
    //Make excited state
    StartTimer(6100);
    if (X->Bind.Def.iFlgCalcSpec == RECALC_NOT ||
        X->Bind.Def.iFlgCalcSpec == RECALC_OUTPUT_TMComponents_VEC ||
       (X->Bind.Def.iFlgCalcSpec == RECALC_INOUT_TMComponents_VEC && X->Bind.Def.iCalcType == CG)) {
        //input eigen vector
      StartTimer(6101);
        fprintf(stdoutMPI, "  Start: An Eigenvector is inputted in CalcSpectrum.\n");
        TimeKeeper(&(X->Bind), cFileNameTimeKeep, c_InputEigenVectorStart, "a");
        GetFileNameByKW(KWSpectrumVec, &defname);
        strcat(defname, "_rank_%d.dat");
//    sprintf(sdt, cFileNameInputEigen, X->Bind.Def.CDataFileHead, X->Bind.Def.k_exct - 1, myrank);
        sprintf(sdt, defname, myrank);
        childfopenALL(sdt, "rb", &fp);

        if (fp == NULL) {
            fprintf(stderr, "Error: A file of Inputvector does not exist.\n");
            return -1;
        }

        byte_size = fread(&i_stp, sizeof(i_stp), 1, fp);
        X->Bind.Large.itr = i_stp; //For TPQ
        byte_size = fread(&i_max, sizeof(i_max), 1, fp);
        if (i_max != X->Bind.Check.idim_maxOrg) {
            fprintf(stderr, "Error: myrank=%d, i_max=%ld\n", myrank, i_max);
            fprintf(stderr, "Error: A file of Inputvector is incorrect.\n");
            return -1;
        }
        byte_size = fread(v1Org, sizeof(complex double), i_max + 1, fp);
        fclose(fp);
        StopTimer(6101);
        if (byte_size == 0) printf("byte_size: %d \n", (int)byte_size);

        for (i = 0; i <= X->Bind.Check.idim_max; i++) {
            v0[i] = 0;
        }
        fprintf(stdoutMPI, "  End:   An Inputcector is inputted in CalcSpectrum.\n\n");
        TimeKeeper(&(X->Bind), cFileNameTimeKeep, c_InputEigenVectorEnd, "a");
        TimeKeeper(&(X->Bind), cFileNameTimeKeep, c_CalcExcitedStateStart, "a");
        fprintf(stdoutMPI, "  Start: Calculating an excited Eigenvector.\n");

      //mltply Operator
        StartTimer(6102);
        GetExcitedState(&(X->Bind), v0, v1Org);
        StopTimer(6102);
      
      //calculate norm
        dnorm = NormMPI_dc(X->Bind.Check.idim_max, v0);
        if (fabs(dnorm) < pow(10.0, -15)) {
            fprintf(stderr, "Warning: Norm of an excitation vector becomes 0.\n");
            fprintf(stdoutMPI, "  End:   Calculating an excited Eigenvector.\n\n");
            TimeKeeper(&(X->Bind), cFileNameTimeKeep, c_CalcExcitedStateEnd, "a");
            fprintf(stdoutMPI, "  End:  Calculating a spectrum.\n\n");
            TimeKeeper(&(X->Bind), cFileNameTimeKeep, c_CalcSpectrumEnd, "a");
            for (i = 0; i < Nomega; i++) {
              dcSpectrum[i]=0;
            }
            OutputSpectrum(X, Nomega, dcSpectrum, dcomega);
            return TRUE;
        }
        //normalize vector
#pragma omp parallel for default(none) private(i) shared(v1, v0) firstprivate(i_max, dnorm, X)
        for (i = 1; i <= X->Bind.Check.idim_max; i++) {
            v1[i] = v0[i] / dnorm;
        }

        fprintf(stdoutMPI, "  End:   Calculating an excited Eigenvector.\n\n");
        TimeKeeper(&(X->Bind), cFileNameTimeKeep, c_CalcExcitedStateEnd, "a");
    }
    StopTimer(6100);
    //Reset list_1, list_2_1, list_2_2
    if (iFlagListModified == TRUE) {
      free(v1Org);
      free(list_1_org);
      free(list_2_1_org);
      free(list_2_2_org);
    }
    //calculate Diagonal term
    diagonalcalc(&(X->Bind));

  
  int iret=TRUE;
  fprintf(stdoutMPI, "  Start: Calculating a spectrum.\n\n");
  TimeKeeper(&(X->Bind), cFileNameTimeKeep, c_CalcSpectrumStart, "a");
  StartTimer(6200);
  switch (X->Bind.Def.iCalcType) {
    case Lanczos:

      iret = CalcSpectrumByLanczos(X, v1, dnorm, Nomega, dcSpectrum, dcomega);

          if (iret != TRUE) {
            //Error Message will be added.
            return FALSE;
          }

          break;//Lanczos Spectrum

    case CG:

      iret = CalcSpectrumByBiCG(X, v0, v1, vg, Nomega, dcSpectrum, dcomega);

      if (iret != TRUE) {
        //Error Message will be added.
        return FALSE;
      }

      break;//Lanczos Spectrum

    case TPQCalc:
      fprintf(stderr, "  Error: TPQ is not supported for calculating spectrum mode.\n");
      return FALSE;//TPQ is not supprted.
#ifdef _CALCSPEC_TPQ
      iret = CalcSpectrumByTPQ(X, v1, dnorm, Nomega, dcSpectrum, dcomega);
          if (iret != TRUE) {
            //Error Message will be added.
            return FALSE;
          }
#endif

    case FullDiag:
      iret = CalcSpectrumByFullDiag(X, Nomega, dcSpectrum, dcomega);
          break;

          // case CalcSpecByShiftedKlyrov will be added
    default:
      break;
  }
  StopTimer(6200);
  
  if (iret != TRUE) {
    fprintf(stderr, "  Error: The selected calculation type is not supported for calculating spectrum mode.\n");
    return FALSE;
  }
  else {
    fprintf(stdoutMPI, "  End:  Calculating a spectrum.\n\n");
    TimeKeeper(&(X->Bind), cFileNameTimeKeep, c_CalcSpectrumEnd, "a");
    iret = OutputSpectrum(X, Nomega, dcSpectrum, dcomega);
    return TRUE;
  }

  c_free1(dcSpectrum, Nomega);
  c_free1(dcomega, Nomega);

}/*int CalcSpectrum*/

int GetExcitedState
(
 struct BindStruct *X,
 double complex *tmp_v0,
 double complex *tmp_v1
)
{
   if(X->Def.NSingleExcitationOperator > 0 && X->Def.NPairExcitationOperator > 0){
    fprintf(stderr, "Error: Both single and pair excitation operators exist.\n");
    return FALSE;
    }


    if(X->Def.NSingleExcitationOperator > 0){
      if(GetSingleExcitedState(X,tmp_v0, tmp_v1)!=TRUE){
        return FALSE;
      }
    }
    else if(X->Def.NPairExcitationOperator >0){
      if(GetPairExcitedState(X,tmp_v0, tmp_v1)!=TRUE){
        return FALSE;
      }
    }

  return TRUE;
}

int SetOmega
(
 struct DefineList *X
){
  FILE *fp;
  char sdt[D_FileNameMax],ctmp[256];
  int istp=4;
  double E1, E2, E3, E4, Emax;
    long unsigned int iline_countMax=2;
    long unsigned int iline_count=2;


  if(X->iFlgSpecOmegaMax == TRUE && X->iFlgSpecOmegaMin == TRUE){
    return TRUE;
  }
  else{
    if (X->iCalcType == Lanczos || X->iCalcType == FullDiag) {
      sprintf(sdt, cFileNameLanczosStep, X->CDataFileHead);
      childfopenMPI(sdt, "r", &fp);
      if (fp == NULL) {
        fprintf(stdoutMPI, "Error: xx_Lanczos_Step.dat does not exist.\n");
        return FALSE;
      }
      fgetsMPI(ctmp, 256, fp); //1st line is skipped
      fgetsMPI(ctmp, 256, fp); //2nd line is skipped
      while (fgetsMPI(ctmp, 256, fp) != NULL) {
        iline_count++;
      }
      iline_countMax = iline_count;
      iline_count = 2;
      rewind(fp);
      fgetsMPI(ctmp, 256, fp); //1st line is skipped
      fgetsMPI(ctmp, 256, fp); //2nd line is skipped

      while (fgetsMPI(ctmp, 256, fp) != NULL) {
        sscanf(ctmp, "stp=%d %lf %lf %lf %lf %lf\n",
          &istp,
          &E1,
          &E2,
          &E3,
          &E4,
          &Emax);
        iline_count++;
        if (iline_count == iline_countMax) break;
      }
      fclose(fp);
      if (istp < 4) {
        fprintf(stdoutMPI, "Error: Lanczos step must be greater than 4 for using spectrum calculation.\n");
        return FALSE;
      }
    }/*if (X->iCalcType == Lanczos || X->iCalcType == FullDiag)*/
    else
    {
      sprintf(sdt, cFileNameEnergy_Lanczos, X->CDataFileHead);
      childfopenMPI(sdt, "r", &fp);
      if (fp == NULL) {
        fprintf(stdoutMPI, "Error: xx_energy.dat does not exist.\n");
        return FALSE;
      }/*if (fp == NULL)*/
      fgetsMPI(ctmp, 256, fp); //1st line is skipped
      fgetsMPI(ctmp, 256, fp); //1st line is skipped
      sscanf(ctmp, "  Energy  %lf \n", &E1);
      Emax = LargeValue;
    }
    //Read Lanczos_Step
    if(X->iFlgSpecOmegaMax == FALSE){
      X->dcOmegaMax= Emax*(double)X->Nsite;
    }
    if(X->iFlgSpecOmegaMin == FALSE){
      X->dcOmegaMin= E1;
    }
  }/*Omegamax and omegamin is not specified in modpara*/

  return TRUE;
}

int MakeExcitedList(
        struct BindStruct *X,
        int *iFlgListModifed
) {
    long int j;
    *iFlgListModifed = FALSE;
    //To Get Original space
    if (check(X) == MPIFALSE) {
        FinalizeMPI();
        return -1;
    }

    X->Check.idim_maxOrg = X->Check.idim_max;
    X->Check.idim_maxMPIOrg = X->Check.idim_maxMPI;

    if (X->Def.NSingleExcitationOperator > 0) {
        switch (X->Def.iCalcModel) {
            case HubbardGC:
                break;
            case HubbardNConserved:
            case KondoGC:
            case Hubbard:
            case Kondo:
                *iFlgListModifed = TRUE;
                break;
            case Spin:
            case SpinGC:
                return FALSE;
        }
    } else if (X->Def.NPairExcitationOperator > 0) {
        switch (X->Def.iCalcModel) {
            case HubbardGC:
            case SpinGC:
            case HubbardNConserved:
                break;
            case KondoGC:
            case Hubbard:
            case Kondo:
            case Spin:
                if (X->Def.PairExcitationOperator[0][1] != X->Def.PairExcitationOperator[0][3]) {
                    *iFlgListModifed = TRUE;
                }
                break;
        }
    } else {
        return FALSE;
    }

    if (*iFlgListModifed == TRUE) {
        if(GetlistSize(X)==TRUE) {
            lui_malloc1(list_1_org, X->Check.idim_max + 1);
#ifdef MPI
            lui_malloc1(list_1buf_org, X->Check.idim_maxMPI + 1);
#endif // MPI
            lui_malloc1(list_2_1_org, X->Large.SizeOflist_2_1);
            lui_malloc1(list_2_2_org, X->Large.SizeOflist_2_2);
            if(list_1_org==NULL
               || list_2_1_org==NULL
               || list_2_2_org==NULL
                    )
            {
                return -1;
            }
            for(j =0; j<X->Large.SizeOflist_2_1; j++){
                list_2_1_org[j]=0;
            }
            for(j =0; j<X->Large.SizeOflist_2_2; j++){
                list_2_2_org[j]=0;
            }

        }

        if (sz(X, list_1_org, list_2_1_org, list_2_2_org) != 0) {
            return FALSE;
        }

        if (X->Def.NSingleExcitationOperator > 0) {
            switch (X->Def.iCalcModel) {
                case HubbardGC:
                    break;
                case HubbardNConserved:
                    if (X->Def.SingleExcitationOperator[0][2] == 1) { //cis
                        X->Def.Ne = X->Def.NeMPI + 1;
                    }
                    else{
                        X->Def.Ne = X->Def.NeMPI - 1;
                    }
                    break;
                case KondoGC:
                case Hubbard:
                case Kondo:
                    if (X->Def.SingleExcitationOperator[0][2] == 1) { //cis
                        X->Def.Ne = X->Def.NeMPI + 1;
                        if (X->Def.SingleExcitationOperator[0][1] == 0) {//up
                            X->Def.Nup = X->Def.NupOrg + 1;
                            X->Def.Ndown=X->Def.NdownOrg;
                        } else {//down
                            X->Def.Nup=X->Def.NupOrg;
                            X->Def.Ndown = X->Def.NdownOrg + 1;
                        }
                    } else {//ajt
                        X->Def.Ne = X->Def.NeMPI - 1;
                        if (X->Def.SingleExcitationOperator[0][1] == 0) {//up
                            X->Def.Nup = X->Def.NupOrg - 1;
                            X->Def.Ndown=X->Def.NdownOrg;

                        } else {//down
                            X->Def.Nup=X->Def.NupOrg;
                            X->Def.Ndown = X->Def.NdownOrg - 1;
                        }
                    }
                    break;
                case Spin:
                case SpinGC:
                    return FALSE;
            }
        } else if (X->Def.NPairExcitationOperator > 0) {
            X->Def.Ne=X->Def.NeMPI;
            switch (X->Def.iCalcModel) {
                case HubbardGC:
                case SpinGC:
                case HubbardNConserved:
                    break;
                case KondoGC:
                case Hubbard:
                case Kondo:
                    if (X->Def.PairExcitationOperator[0][1] != X->Def.PairExcitationOperator[0][3]) {
                      if (X->Def.PairExcitationOperator[0][1] == 0) {//up
                        X->Def.Nup = X->Def.NupOrg + 1;
                        X->Def.Ndown = X->Def.NdownOrg - 1;
                      } else {//down
                        X->Def.Nup = X->Def.NupOrg - 1;
                        X->Def.Ndown = X->Def.NdownOrg + 1;
                      }
                    }
                    break;
              case Spin:
                if (X->Def.PairExcitationOperator[0][1] != X->Def.PairExcitationOperator[0][3]) {
                  if (X->Def.iFlgGeneralSpin == FALSE) {
                    if (X->Def.PairExcitationOperator[0][1] == 0) {//down
                      X->Def.Nup = X->Def.NupOrg - 1;
                      X->Def.Ndown = X->Def.NdownOrg + 1;
                    } else {//up
                      X->Def.Nup = X->Def.NupOrg + 1;
                      X->Def.Ndown = X->Def.NdownOrg - 1;
                    }
                  }
                  else{//for general spin
                      X->Def.Total2Sz = X->Def.Total2SzMPI+2*(X->Def.PairExcitationOperator[0][1]-X->Def.PairExcitationOperator[0][3]);
                  }
                }
                break;
            }
        } else {
            return FALSE;
        }
        //Update Infomation
        X->Def.Nsite=X->Def.NsiteMPI;

        if (check(X) == MPIFALSE) {
            FinalizeMPI();
            return FALSE;
        }
    }

    //set memory
    if (setmem_large(X) != 0) {
        fprintf(stdoutMPI, cErrLargeMem, iErrCodeMem);
        exitMPI(-1);
    }

    if (sz(X, list_1, list_2_1, list_2_2) != 0) {
        return FALSE;
    }

    if(X->Def.iCalcModel==HubbardNConserved){
        X->Def.iCalcModel=Hubbard;
    }

#ifdef _DEBUG
  if (*iFlgListModifed == TRUE) {
    for(j=1; j<=X->Check.idim_maxOrg; j++){
        fprintf(stdout, "Debug1: myrank=%d, list_1_org[ %ld] = %ld\n", myrank, j, list_1_org[j]+myrank*X->Def.OrgTpow[2*X->Def.NsiteMPI-1]);
    }

    for(j=1; j<=X->Check.idim_max; j++){
        fprintf(stdout, "Debug2: myrank=%d, list_1[ %ld] = %ld\n", myrank, j, list_1[j]+myrank* 64);
    }
    }
#endif

    return TRUE;
}