/**
* @brief A main function to calculate spectrum by Lanczos
*
* @param[in,out] X CalcStruct list for getting and pushing calculation information
* @retval 0 normally finished
* @retval -1 unnormally finished
*
* @version 1.1
* @author Kazuyoshi Yoshimi (The University of Tokyo)
*
*/
int CalcSpectrumByLanczos(
struct EDMainCalStruct *X,
double complex *tmp_v1,
double dnorm,
int Nomega,
double complex *dcSpectrum,
double complex *dcomega
)
{
char sdt[D_FileNameMax];
unsigned long int i, i_max;
FILE *fp;
int iret;
unsigned long int liLanczosStp = X->Bind.Def.Lanczos_max;
unsigned long int liLanczosStp_vec=0;
if(X->Bind.Def.iFlgCalcSpec == RECALC_FROM_TMComponents_VEC ||
X->Bind.Def.iFlgCalcSpec == RECALC_INOUT_TMComponents_VEC) {
fprintf(stdoutMPI, " Start: Input vectors for recalculation.\n");
TimeKeeper(&(X->Bind), cFileNameTimeKeep, c_InputSpectrumRecalcvecStart, "a");
StartTimer(6201);
sprintf(sdt, cFileNameOutputRestartVec, X->Bind.Def.CDataFileHead, myrank);
if (childfopenALL(sdt, "rb", &fp) != 0) {
exitMPI(-1);
}
fread(&liLanczosStp_vec, sizeof(liLanczosStp_vec),1,fp);
fread(&i_max, sizeof(long int), 1, fp);
if(i_max != X->Bind.Check.idim_max){
fprintf(stderr, "Error: A size of Inputvector is incorrect.\n");
exitMPI(-1);
}
fread(v0, sizeof(complex double), X->Bind.Check.idim_max + 1, fp);
fread(v1, sizeof(complex double), X->Bind.Check.idim_max + 1, fp);
fclose(fp);
StopTimer(6201);
fprintf(stdoutMPI, " End: Input vectors for recalculation.\n");
TimeKeeper(&(X->Bind), cFileNameTimeKeep, c_InputSpectrumRecalcvecEnd, "a");
}
//Read diagonal components
if(X->Bind.Def.iFlgCalcSpec == RECALC_FROM_TMComponents ||
X->Bind.Def.iFlgCalcSpec ==RECALC_FROM_TMComponents_VEC||
X->Bind.Def.iFlgCalcSpec == RECALC_INOUT_TMComponents_VEC)
{
StartTimer(6202);
iret=ReadTMComponents(X, &dnorm, &liLanczosStp);
if(!iret ==TRUE){
fprintf(stdoutMPI, " Error: Fail to read TMcomponents\n");
return FALSE;
}
if(X->Bind.Def.iFlgCalcSpec == RECALC_FROM_TMComponents){
X->Bind.Def.Lanczos_restart=0;
}
else if(X->Bind.Def.iFlgCalcSpec == RECALC_INOUT_TMComponents_VEC||
X->Bind.Def.iFlgCalcSpec == RECALC_FROM_TMComponents_VEC){
if(liLanczosStp_vec !=liLanczosStp){
fprintf(stdoutMPI, " Error: Input files for vector and TMcomponents are incoorect.\n");
fprintf(stdoutMPI, " Error: Input vector %ld th stps, TMcomponents %ld th stps.\n", liLanczosStp_vec, liLanczosStp);
return FALSE;
}
X->Bind.Def.Lanczos_restart=liLanczosStp;
liLanczosStp = liLanczosStp+X->Bind.Def.Lanczos_max;
}
StopTimer(6202);
}
// calculate ai, bi
if (X->Bind.Def.iFlgCalcSpec == RECALC_NOT ||
X->Bind.Def.iFlgCalcSpec == RECALC_OUTPUT_TMComponents_VEC ||
X->Bind.Def.iFlgCalcSpec == RECALC_FROM_TMComponents_VEC ||
X->Bind.Def.iFlgCalcSpec == RECALC_INOUT_TMComponents_VEC
)
{
fprintf(stdoutMPI, " Start: Calculate tridiagonal matrix components.\n");
TimeKeeper(&(X->Bind), cFileNameTimeKeep, c_GetTridiagonalStart, "a");
// Functions in Lanczos_EigenValue
StartTimer(6203);
iret = Lanczos_GetTridiagonalMatrixComponents(&(X->Bind), alpha, beta, tmp_v1, &(liLanczosStp));
StopTimer(6203);
if (iret != TRUE) {
//Error Message will be added.
return FALSE;
}
fprintf(stdoutMPI, " End: Calculate tridiagonal matrix components.\n\n");
TimeKeeper(&(X->Bind), cFileNameTimeKeep, c_GetTridiagonalEnd, "a");
StartTimer(6204);
OutputTMComponents(X, alpha,beta, dnorm, liLanczosStp);
StopTimer(6204);
}//X->Bind.Def.iFlgCalcSpec == RECALC_NOT || RECALC_FROM_TMComponents_VEC
fprintf(stdoutMPI, " Start: Caclulate spectrum from tridiagonal matrix components.\n");
TimeKeeper(&(X->Bind), cFileNameTimeKeep, c_CalcSpectrumFromTridiagonalStart, "a");
StartTimer(6205);
for( i = 0 ; i < Nomega; i++) {
iret = GetSpectrumByTridiagonalMatrixComponents(alpha, beta, dnorm, dcomega[i], &dcSpectrum[i], liLanczosStp);
if (iret != TRUE) {
//ToDo: Error Message will be added.
//ReAlloc alpha, beta and Set alpha_start and beta_start in Lanczos_EigenValue
return FALSE;
}
dcSpectrum[i] = dnorm * dcSpectrum[i];
}
StopTimer(6205);
fprintf(stdoutMPI, " End: Caclulate spectrum from tridiagonal matrix components.\n\n");
TimeKeeper(&(X->Bind), cFileNameTimeKeep, c_CalcSpectrumFromTridiagonalEnd, "a");
//output vectors for recalculation
if(X->Bind.Def.iFlgCalcSpec==RECALC_OUTPUT_TMComponents_VEC ||
X->Bind.Def.iFlgCalcSpec==RECALC_INOUT_TMComponents_VEC){
StartTimer(6206);
fprintf(stdoutMPI, " Start: Output vectors for recalculation.\n");
TimeKeeper(&(X->Bind), cFileNameTimeKeep, c_OutputSpectrumRecalcvecStart, "a");
sprintf(sdt, cFileNameOutputRestartVec, X->Bind.Def.CDataFileHead, myrank);
if(childfopenALL(sdt, "wb", &fp)!=0){
exitMPI(-1);
}
fwrite(&liLanczosStp, sizeof(liLanczosStp),1,fp);
fwrite(&X->Bind.Check.idim_max, sizeof(X->Bind.Check.idim_max),1,fp);
fwrite(v0, sizeof(complex double),X->Bind.Check.idim_max+1, fp);
fwrite(v1, sizeof(complex double),X->Bind.Check.idim_max+1, fp);
fclose(fp);
fprintf(stdoutMPI, " End: Output vectors for recalculation.\n");
TimeKeeper(&(X->Bind), cFileNameTimeKeep, c_OutputSpectrumRecalcvecEnd, "a");
StopTimer(6206);
}
return TRUE;
}
/**
* @brief A main function to calculate eigenvalues and eigenvectors by Lanczos method
*
* @param[in,out] X CalcStruct list for getting and pushing calculation information
* @retval 0 normally finished
* @retval -1 unnormally finished
*
* @version 0.2
* @date 2015/10/20 add function of using a flag of iCalcEigenVec
* @version 0.1
* @author Takahiro Misawa (The University of Tokyo)
* @author Kazuyoshi Yoshimi (The University of Tokyo)
*
*/
int CalcByLanczos(
struct EDMainCalStruct *X
)
{
char sdt[D_FileNameMax];
double diff_ene,var;
long int i;
long int i_max=0;
FILE *fp;
if(X->Bind.Def.iInputEigenVec==FALSE){
// this part will be modified
switch(X->Bind.Def.iCalcModel){
case HubbardGC:
case SpinGC:
case KondoGC:
case SpinlessFermionGC:
initial_mode = 1; // 1 -> random initial vector
break;
case Hubbard:
case Kondo:
case Spin:
case SpinlessFermion:
if(X->Bind.Def.iFlgGeneralSpin ==TRUE){
initial_mode=1;
}
else{
if(X->Bind.Def.initial_iv>0){
initial_mode = 0; // 0 -> only v[iv] = 1
}else{
initial_mode = 1; // 1 -> random initial vector
}
}
break;
default:
//fclose(fp);
exitMPI(-1);
}
if(Lanczos_EigenValue(&(X->Bind))!=0){
fprintf(stderr, " Lanczos Eigenvalue is not converged in this process.\n");
return(FALSE);
}
if(X->Bind.Def.iCalcEigenVec==CALCVEC_NOT){
fprintf(stdoutMPI, " Lanczos EigenValue = %.10lf \n ",X->Bind.Phys.Target_energy);
return(TRUE);
}
fprintf(stdoutMPI, cLogLanczos_EigenVecStart);
// printf("debug: X->Bind.Check.idim_maxMPI=%d\n", X->Bind.Check.idim_maxMPI);
if(X->Bind.Check.idim_maxMPI != 1){
Lanczos_EigenVector(&(X->Bind));
expec_energy(&(X->Bind));
//check for the accuracy of the eigenvector
var = fabs(X->Bind.Phys.var-X->Bind.Phys.energy*X->Bind.Phys.energy)/fabs(X->Bind.Phys.var);
diff_ene = fabs(X->Bind.Phys.Target_energy-X->Bind.Phys.energy)/fabs(X->Bind.Phys.Target_energy);
fprintf(stdoutMPI, "\n");
fprintf(stdoutMPI, " Accuracy check !!!\n");
fprintf(stdoutMPI, " LanczosEnergy = %.14e \n EnergyByVec = %.14e \n diff_ene = %.14e \n var = %.14e \n",X->Bind.Phys.Target_energy,X->Bind.Phys.energy,diff_ene,var);
if(diff_ene < eps_Energy && var< eps_Energy){
fprintf(stdoutMPI, " Accuracy of Lanczos vectors is enough.\n");
fprintf(stdoutMPI, "\n");
}
/*
else{
Comment out: Power Lanczos method
fprintf(stdoutMPI, " Accuracy of Lanczos vectors is NOT enough\n");
iconv=1;
fprintf(stdoutMPI, "Eigenvector is improved by power Lanczos method \n");
fprintf(stdoutMPI, "Power Lanczos starts\n");
flag=PowerLanczos(&(X->Bind));
fprintf(stdoutMPI, "Power Lanczos ends\n");
if(flag==1){
var = fabs(X->Bind.Phys.var-X->Bind.Phys.energy*X->Bind.Phys.energy)/fabs(X->Bind.Phys.var);
diff_ene = fabs(X->Bind.Phys.Target_energy-X->Bind.Phys.energy)/fabs(X->Bind.Phys.Target_energy);
fprintf(stdoutMPI,"\n");
fprintf(stdoutMPI,"Power Lanczos Accuracy check !!!\n");
fprintf(stdoutMPI,"%.14e %.14e: diff_ene=%.14e var=%.14e \n ",X->Bind.Phys.Target_energy,X->Bind.Phys.energy,diff_ene,var);
fprintf(stdoutMPI,"\n");
}
else if(X->Bind.Def.iCalcEigenVec==CALCVEC_LANCZOSCG && iconv==1){
*/
else if(X->Bind.Def.iCalcEigenVec==CALCVEC_LANCZOSCG){
fprintf(stdoutMPI, " Accuracy of Lanczos vectors is NOT enough\n\n");
X->Bind.Def.St=1;
CG_EigenVector(&(X->Bind));
expec_energy(&(X->Bind));
var = fabs(X->Bind.Phys.var-X->Bind.Phys.energy*X->Bind.Phys.energy)/fabs(X->Bind.Phys.var);
diff_ene = fabs(X->Bind.Phys.Target_energy-X->Bind.Phys.energy)/fabs(X->Bind.Phys.Target_energy);
fprintf(stdoutMPI, "\n");
fprintf(stdoutMPI, " CG Accuracy check !!!\n");
fprintf(stdoutMPI, " LanczosEnergy = %.14e\n EnergyByVec = %.14e\n diff_ene = %.14e\n var = %.14e \n ",X->Bind.Phys.Target_energy,X->Bind.Phys.energy,diff_ene,var);
fprintf(stdoutMPI, "\n");
//}
}
}
else{//idim_max=1
v0[1]=1;
expec_energy(&(X->Bind));
}
}
else{// X->Bind.Def.iInputEigenVec=false :input v1:
fprintf(stdoutMPI, "An Eigenvector is inputted.\n");
sprintf(sdt, cFileNameInputEigen, X->Bind.Def.CDataFileHead, X->Bind.Def.k_exct-1, myrank);
childfopenALL(sdt, "rb", &fp);
if(fp==NULL){
fprintf(stderr, "Error: A file of Inputvector does not exist.\n");
exitMPI(-1);
}
fread(&i_max, sizeof(long int), 1, fp);
if(i_max != X->Bind.Check.idim_max){
fprintf(stderr, "Error: A file of Inputvector is incorrect.\n");
exitMPI(-1);
}
fread(v1, sizeof(complex double),X->Bind.Check.idim_max+1, fp);
fclose(fp);
}
fprintf(stdoutMPI, cLogLanczos_EigenVecEnd);
// v1 is eigen vector
if(!expec_cisajs(&(X->Bind), v1)==0){
fprintf(stderr, "Error: calc OneBodyG.\n");
exitMPI(-1);
}
if(!expec_cisajscktaltdc(&(X->Bind), v1)==0){
fprintf(stderr, "Error: calc TwoBodyG.\n");
exitMPI(-1);
}
/* For ver.1.0
if(!expec_totalspin(&(X->Bind), v1)==0){
fprintf(stderr, "Error: calc TotalSpin.\n");
exitMPI(-1);
}
*/
if(!expec_totalSz(&(X->Bind), v1)==0){
fprintf(stderr, "Error: calc TotalSz.\n");
exitMPI(-1);
}
if(X->Bind.Def.St==0){
sprintf(sdt, cFileNameEnergy_Lanczos, X->Bind.Def.CDataFileHead);
}else if(X->Bind.Def.St==1){
sprintf(sdt, cFileNameEnergy_CG, X->Bind.Def.CDataFileHead);
}
if(childfopenMPI(sdt, "w", &fp)!=0){
exitMPI(-1);
}
fprintf(fp,"Energy %.16lf \n",X->Bind.Phys.energy);
fprintf(fp,"Doublon %.16lf \n",X->Bind.Phys.doublon);
fprintf(fp,"Sz %.16lf \n",X->Bind.Phys.sz);
// fprintf(fp,"total S^2 %.10lf \n",X->Bind.Phys.s2);
fclose(fp);
if(X->Bind.Def.iOutputEigenVec==TRUE){
sprintf(sdt, cFileNameOutputEigen, X->Bind.Def.CDataFileHead, X->Bind.Def.k_exct-1, myrank);
if(childfopenALL(sdt, "wb", &fp)!=0){
exitMPI(-1);
}
fwrite(&X->Bind.Check.idim_max, sizeof(X->Bind.Check.idim_max),1,fp);
fwrite(v1, sizeof(complex double),X->Bind.Check.idim_max+1, fp);
fclose(fp);
}
return TRUE;
}
