/**
*
*
* @param X
*
* @author Takahiro Misawa (The University of Tokyo)
* @author Kazuyoshi Yoshimi (The University of Tokyo)
* @return
*/
int Lanczos_EigenValue(struct BindStruct *X)
{
fprintf(stdoutMPI, "%s", cLogLanczos_EigenValueStart);
FILE *fp;
char sdt[D_FileNameMax],sdt_2[D_FileNameMax];
int stp, iproc;
long int i,iv,i_max;
unsigned long int i_max_tmp, sum_i_max;
int k_exct,Target;
int iconv=-1;
double beta1,alpha1; //beta,alpha1 should be real
double complex temp1,temp2;
double complex cbeta1;
double E[5],ebefor;
int mythread;
// for GC
double dnorm;
double complex cdnorm;
long unsigned int u_long_i;
dsfmt_t dsfmt;
#ifdef lapack
double **tmp_mat;
double *tmp_E;
int int_i,int_j,mfint[7];
#endif
sprintf(sdt_2, cFileNameLanczosStep, X->Def.CDataFileHead);
i_max=X->Check.idim_max;
k_exct = X->Def.k_exct;
if(initial_mode == 0){
sum_i_max = SumMPI_li(X->Check.idim_max);
X->Large.iv = (sum_i_max / 2 + X->Def.initial_iv) % sum_i_max + 1;
iv=X->Large.iv;
fprintf(stdoutMPI, " initial_mode=%d normal: iv = %ld i_max=%ld k_exct =%d \n\n",initial_mode,iv,i_max,k_exct);
#pragma omp parallel for default(none) private(i) shared(v0, v1) firstprivate(i_max)
for(i = 1; i <= i_max; i++){
v0[i]=0.0;
v1[i]=0.0;
}
sum_i_max = 0;
for (iproc = 0; iproc < nproc; iproc++) {
i_max_tmp = BcastMPI_li(iproc, i_max);
if (sum_i_max <= iv && iv < sum_i_max + i_max_tmp) {
if (myrank == iproc) {
v1[iv - sum_i_max+1] = 1.0;
if (X->Def.iInitialVecType == 0) {
v1[iv - sum_i_max+1] += 1.0*I;
v1[iv - sum_i_max+1] /= sqrt(2.0);
}
}/*if (myrank == iproc)*/
}/*if (sum_i_max <= iv && iv < sum_i_max + i_max_tmp)*/
sum_i_max += i_max_tmp;
}/*for (iproc = 0; iproc < nproc; iproc++)*/
}/*if(initial_mode == 0)*/
else if(initial_mode==1){
iv = X->Def.initial_iv;
fprintf(stdoutMPI, " initial_mode=%d (random): iv = %ld i_max=%ld k_exct =%d \n\n",initial_mode,iv,i_max,k_exct);
#pragma omp parallel default(none) private(i, u_long_i, mythread, dsfmt) \
shared(v0, v1, iv, X, nthreads, myrank) firstprivate(i_max)
{
#pragma omp for
for (i = 1; i <= i_max; i++) {
v0[i] = 0.0;
}
/*
Initialise MT
*/
#ifdef _OPENMP
mythread = omp_get_thread_num();
#else
mythread = 0;
#endif
u_long_i = 123432 + labs(iv) + mythread + nthreads * myrank;
dsfmt_init_gen_rand(&dsfmt, u_long_i);
if (X->Def.iInitialVecType == 0) {
#pragma omp for
for (i = 1; i <= i_max; i++)
v1[i] = 2.0*(dsfmt_genrand_close_open(&dsfmt) - 0.5) + 2.0*(dsfmt_genrand_close_open(&dsfmt) - 0.5)*I;
}
else {
#pragma omp for
for (i = 1; i <= i_max; i++)
v1[i] = 2.0*(dsfmt_genrand_close_open(&dsfmt) - 0.5);
}
}/*#pragma omp parallel*/
cdnorm=0.0;
#pragma omp parallel for default(none) private(i) shared(v1, i_max) reduction(+: cdnorm)
for(i=1;i<=i_max;i++){
cdnorm += conj(v1[i])*v1[i];
}
cdnorm = SumMPI_dc(cdnorm);
dnorm=creal(cdnorm);
dnorm=sqrt(dnorm);
#pragma omp parallel for default(none) private(i) shared(v1) firstprivate(i_max, dnorm)
for(i=1;i<=i_max;i++){
v1[i] = v1[i]/dnorm;
}
}/*else if(initial_mode==1)*/
//Eigenvalues by Lanczos method
TimeKeeper(X, cFileNameTimeKeep, cLanczos_EigenValueStart, "a");
mltply(X, v0, v1);
stp=1;
TimeKeeperWithStep(X, cFileNameTimeKeep, cLanczos_EigenValueStep, "a", stp);
alpha1=creal(X->Large.prdct) ;// alpha = v^{\dag}*H*v
alpha[1]=alpha1;
cbeta1=0.0;
#pragma omp parallel for reduction(+:cbeta1) default(none) private(i) shared(v0, v1) firstprivate(i_max, alpha1)
for(i = 1; i <= i_max; i++){
cbeta1+=conj(v0[i]-alpha1*v1[i])*(v0[i]-alpha1*v1[i]);
}
cbeta1 = SumMPI_dc(cbeta1);
beta1=creal(cbeta1);
beta1=sqrt(beta1);
beta[1]=beta1;
ebefor=0;
/*
Set Maximum number of loop to the dimention of the Wavefunction
*/
i_max_tmp = SumMPI_li(i_max);
if(i_max_tmp < X->Def.Lanczos_max){
X->Def.Lanczos_max = i_max_tmp;
}
if(i_max_tmp < X->Def.LanczosTarget){
X->Def.LanczosTarget = i_max_tmp;
}
if(i_max_tmp == 1){
E[1]=alpha[1];
vec12(alpha,beta,stp,E,X);
X->Large.itr=stp;
X->Phys.Target_energy=E[k_exct];
iconv=0;
fprintf(stdoutMPI," LanczosStep E[1] \n");
fprintf(stdoutMPI," stp=%d %.10lf \n",stp,E[1]);
}
else{
#ifdef lapack
fprintf(stdoutMPI, " LanczosStep E[1] E[2] E[3] E[4] E_Max/Nsite\n");
#else
fprintf(stdoutMPI, " LanczosStep E[1] E[2] E[3] E[4] \n");
#endif
for(stp = 2; stp <= X->Def.Lanczos_max; stp++){
#pragma omp parallel for default(none) private(i,temp1, temp2) shared(v0, v1) firstprivate(i_max, alpha1, beta1)
for(i=1;i<=i_max;i++){
temp1 = v1[i];
temp2 = (v0[i]-alpha1*v1[i])/beta1;
v0[i] = -beta1*temp1;
v1[i] = temp2;
}
mltply(X, v0, v1);
TimeKeeperWithStep(X, cFileNameTimeKeep, cLanczos_EigenValueStep, "a", stp);
alpha1=creal(X->Large.prdct);
alpha[stp]=alpha1;
cbeta1=0.0;
#pragma omp parallel for reduction(+:cbeta1) default(none) private(i) shared(v0, v1) firstprivate(i_max, alpha1)
for(i=1;i<=i_max;i++){
cbeta1+=conj(v0[i]-alpha1*v1[i])*(v0[i]-alpha1*v1[i]);
}
cbeta1 = SumMPI_dc(cbeta1);
beta1=creal(cbeta1);
beta1=sqrt(beta1);
beta[stp]=beta1;
Target = X->Def.LanczosTarget;
if(stp==2){
#ifdef lapack
d_malloc2(tmp_mat,stp,stp);
d_malloc1(tmp_E,stp+1);
for(int_i=0;int_i<stp;int_i++){
for(int_j=0;int_j<stp;int_j++){
tmp_mat[int_i][int_j] = 0.0;
}
}
tmp_mat[0][0] = alpha[1];
tmp_mat[0][1] = beta[1];
tmp_mat[1][0] = beta[1];
tmp_mat[1][1] = alpha[2];
DSEVvalue(stp,tmp_mat,tmp_E);
E[1] = tmp_E[0];
E[2] = tmp_E[1];
E[3] = tmp_E[2];
E[4] = tmp_E[3];
d_free1(tmp_E,stp+1);
d_free2(tmp_mat,stp,stp);
#else
bisec(alpha,beta,stp,E,4,eps_Bisec);
#endif
ebefor=E[Target];
childfopenMPI(sdt_2,"w", &fp);
#ifdef lapack
fprintf(stdoutMPI, " stp = %d %.10lf %.10lf xxxxxxxxxx xxxxxxxxx xxxxxxxxx \n",stp,E[1],E[2]);
fprintf(fp, "LanczosStep E[1] E[2] E[3] E[4] E_Max/Nsite\n");
fprintf(fp, "stp = %d %.10lf %.10lf xxxxxxxxxx xxxxxxxxx xxxxxxxxx \n",stp,E[1],E[2]);
#else
fprintf(stdoutMPI, " stp = %d %.10lf %.10lf xxxxxxxxxx xxxxxxxxx \n",stp,E[1],E[2]);
fprintf(fp, "LanczosStep E[1] E[2] E[3] E[4] \n");
fprintf(fp,"stp = %d %.10lf %.10lf xxxxxxxxxx xxxxxxxxx \n",stp,E[1],E[2]);
#endif
fclose(fp);
}
if(stp>2 && stp%2==0){
childfopenMPI(sdt_2,"a", &fp);
#ifdef lapack
d_malloc2(tmp_mat,stp,stp);
d_malloc1(tmp_E,stp+1);
for(int_i=0;int_i<stp;int_i++){
for(int_j=0;int_j<stp;int_j++){
tmp_mat[int_i][int_j] = 0.0;
}
}
tmp_mat[0][0] = alpha[1];
tmp_mat[0][1] = beta[1];
for(int_i=1;int_i<stp-1;int_i++){
tmp_mat[int_i][int_i] = alpha[int_i+1];
tmp_mat[int_i][int_i+1] = beta[int_i+1];
tmp_mat[int_i][int_i-1] = beta[int_i];
}
tmp_mat[int_i][int_i] = alpha[int_i+1];
tmp_mat[int_i][int_i-1] = beta[int_i];
DSEVvalue(stp,tmp_mat,tmp_E);
E[1] = tmp_E[0];
E[2] = tmp_E[1];
E[3] = tmp_E[2];
E[4] = tmp_E[3];
E[0] = tmp_E[stp-1];
d_free1(tmp_E,stp+1);
d_free2(tmp_mat,stp,stp);
fprintf(stdoutMPI, " stp = %d %.10lf %.10lf %.10lf %.10lf %.10lf\n",stp,E[1],E[2],E[3],E[4],E[0]/(double)X->Def.NsiteMPI);
fprintf(fp,"stp=%d %.10lf %.10lf %.10lf %.10lf %.10lf\n",stp,E[1],E[2],E[3],E[4],E[0]/(double)X->Def.NsiteMPI);
#else
bisec(alpha,beta,stp,E,4,eps_Bisec);
fprintf(stdoutMPI, " stp = %d %.10lf %.10lf %.10lf %.10lf \n",stp,E[1],E[2],E[3],E[4]);
fprintf(fp,"stp=%d %.10lf %.10lf %.10lf %.10lf\n",stp,E[1],E[2],E[3],E[4]);
#endif
fclose(fp);
if(fabs((E[Target]-ebefor)/E[Target])<eps_Lanczos || fabs(beta[stp])<pow(10.0, -14)){
vec12(alpha,beta,stp,E,X);
X->Large.itr=stp;
X->Phys.Target_energy=E[k_exct];
iconv=0;
break;
}
ebefor=E[Target];
}
}
}
sprintf(sdt,cFileNameTimeKeep,X->Def.CDataFileHead);
if(iconv!=0){
sprintf(sdt, cLogLanczos_EigenValueNotConverged);
return -1;
}
TimeKeeper(X, cFileNameTimeKeep, cLanczos_EigenValueFinish, "a");
fprintf(stdoutMPI, "%s", cLogLanczos_EigenValueEnd);
return 0;
}
/**
* @brief Calculate tridiagonal matrix components by Lanczos method
*
* @param _alpha
* @param _beta
* @param _v1
* @param Lanczos_step
*
* @return 0
*/
int Lanczos_GetTridiagonalMatrixComponents(
struct BindStruct *X,
double *_alpha,
double *_beta,
double complex *tmp_v1,
unsigned long int *liLanczos_step
)
{
FILE *fp;
char sdt[D_FileNameMax];
int stp, iproc;
long int i,iv,i_max;
i_max=X->Check.idim_max;
unsigned long int i_max_tmp, sum_i_max;
int k_exct,Target;
double beta1,alpha1; //beta,alpha1 should be real
double complex temp1,temp2;
double complex cbeta1;
double complex *tmp_v0;
c_malloc1(tmp_v0, i_max);
sprintf(sdt, cFileNameLanczosStep, X->Def.CDataFileHead);
/*
Set Maximum number of loop to the dimention of the Wavefunction
*/
i_max_tmp = SumMPI_li(i_max);
if(i_max_tmp < *liLanczos_step){
*liLanczos_step = i_max_tmp;
}
if(i_max_tmp < X->Def.LanczosTarget){
*liLanczos_step = i_max_tmp;
}
#pragma omp parallel for default(none) private(i) shared(v0, v1) firstprivate(i_max)
for(i = 1; i <= i_max; i++){
v0[i]=0.0;
}
TimeKeeper(X, cFileNameTimeKeep, cLanczos_EigenValueStart, "a");
mltply(X, v0, tmp_v1);
stp=1;
alpha1=creal(X->Large.prdct) ;// alpha = v^{\dag}*H*v
alpha[1]=alpha1;
cbeta1=0.0;
#pragma omp parallel for reduction(+:cbeta1) default(none) private(i) shared(v0, v1) firstprivate(i_max, alpha1)
for(i = 1; i <= i_max; i++){
cbeta1+=conj(v0[i]-alpha1*v1[i])*(v0[i]-alpha1*v1[i]);
}
cbeta1 = SumMPI_dc(cbeta1);
beta1=creal(cbeta1);
beta1=sqrt(beta1);
beta[1]=beta1;
for(stp = 2; stp <= *liLanczos_step; stp++){
if(fabs(beta[stp-1])<pow(10.0, -14)){
*liLanczos_step=stp-1;
break;
}
#pragma omp parallel for default(none) private(i,temp1, temp2) shared(v0, v1) firstprivate(i_max, alpha1, beta1)
for(i=1;i<=i_max;i++){
temp1 = v1[i];
temp2 = (v0[i]-alpha1*v1[i])/beta1;
v0[i] = -beta1*temp1;
v1[i] = temp2;
}
mltply(X, v0, v1);
alpha1=creal(X->Large.prdct);
alpha[stp]=alpha1;
cbeta1=0.0;
#pragma omp parallel for reduction(+:cbeta1) default(none) private(i) shared(v0, v1) firstprivate(i_max, alpha1)
for(i=1;i<=i_max;i++){
cbeta1+=conj(v0[i]-alpha1*v1[i])*(v0[i]-alpha1*v1[i]);
}
cbeta1 = SumMPI_dc(cbeta1);
beta1=creal(cbeta1);
beta1=sqrt(beta1);
beta[stp]=beta1;
}
for(stp = 1; stp <= *liLanczos_step; stp++) {
_alpha[stp] = alpha[stp];
_beta[stp]=beta[stp];
}
return TRUE;
}
/**
*
*
* @param X
*
* @author Takahiro Misawa (The University of Tokyo)
* @author Kazuyoshi Yoshimi (The University of Tokyo)
* @return
*/
int expec_energy_flct(struct BindStruct *X){
long unsigned int i,j;
long unsigned int irght,ilft,ihfbit;
long unsigned int isite1;
long unsigned int is1_up,is1_down;
long unsigned int is1;
double complex dam_pr,dam_pr1;
long int num1_up, num1_down;
long unsigned int ibit1;
double tmp_num_up, tmp_num_down;
double D,tmp_D,tmp_D2;
double N,tmp_N,tmp_N2;
double Sz,tmp_Sz, tmp_Sz2;
double tmp_v02;
long unsigned int i_max,tmp_list_1;
switch(X->Def.iCalcType){
case Lanczos:
fprintf(stdoutMPI, "%s", cLogExpecEnergyStart);
TimeKeeper(X, cFileNameTimeKeep, cExpecStart, "a");
break;
case TPQCalc:
#ifdef _DEBUG
fprintf(stdoutMPI, "%s", cLogExpecEnergyStart);
TimeKeeperWithStep(X, cFileNameTimeKeep, cTPQExpecStart, "a", step_i);
#endif
break;
case FullDiag:
break;
default:
return -1;
//break;
}
i_max=X->Check.idim_max;
if(GetSplitBitByModel(X->Def.Nsite, X->Def.iCalcModel, &irght, &ilft, &ihfbit)!=0){
return -1;
}
X->Large.i_max = i_max;
X->Large.irght = irght;
X->Large.ilft = ilft;
X->Large.ihfbit = ihfbit;
X->Large.mode = M_ENERGY;
X->Phys.energy=0.0;
dam_pr=0.0;
// tentative doublon
tmp_D = 0.0;
tmp_D2 = 0.0;
tmp_N = 0.0;
tmp_N2 = 0.0;
tmp_Sz = 0.0;
tmp_Sz2 = 0.0;
tmp_num_up = 0.0;
tmp_num_down = 0.0;
int nCalcFlct;
if(X->Def.iCalcType == Lanczos){
nCalcFlct=4301;
}
else if (X->Def.iCalcType == TPQCalc){
nCalcFlct=3201;
}
else{//For FullDiag
nCalcFlct=5301;
}
StartTimer(nCalcFlct);
switch(X->Def.iCalcModel){
case HubbardGC:
#pragma omp parallel for reduction(+:tmp_D,tmp_D2,tmp_N,tmp_N2,tmp_Sz,tmp_Sz2, tmp_num_up, tmp_num_down) default(none) shared(v0) \
firstprivate(i_max, num1_up, num1_down,X,myrank) private(j, tmp_v02,D,N,Sz,isite1,is1_up,is1_down,is1,ibit1)
for(j = 1; j <= i_max; j++){
tmp_v02 = conj(v0[j])*v0[j];
D = 0.0;
N = 0.0;
Sz = 0.0;
for(isite1=1;isite1<=X->Def.NsiteMPI;isite1++){
if(isite1 > X->Def.Nsite){
is1_up = X->Def.Tpow[2 * isite1 - 2];
is1_down = X->Def.Tpow[2 * isite1 - 1];
is1 = is1_up+is1_down;
ibit1 = (unsigned long int)myrank & is1;
num1_up = (ibit1&is1_up) / is1_up;
num1_down = (ibit1&is1_down) / is1_down;
D += num1_up*num1_down;
N += num1_up+num1_down;
Sz += num1_up-num1_down;
}else{
is1_up = X->Def.Tpow[2*isite1-2];
is1_down = X->Def.Tpow[2*isite1-1];
is1 = is1_up+is1_down;
ibit1 = (j-1)&is1;
num1_up = ((j-1)&is1_up)/is1_up;
num1_down = ((j-1)&is1_down)/is1_down;
D += num1_up*num1_down;
N += num1_up+num1_down;
Sz += num1_up-num1_down;
}
}
tmp_D += tmp_v02*D;
tmp_D2 += tmp_v02*D*D;
tmp_N += tmp_v02*N;
tmp_N2 += tmp_v02*N*N;
tmp_Sz += tmp_v02*Sz;
tmp_Sz2 += tmp_v02*Sz*Sz;
}
break;
case KondoGC:
case Hubbard:
case Kondo:
#pragma omp parallel for reduction(+:tmp_D,tmp_D2,tmp_N,tmp_N2,tmp_Sz,tmp_Sz2) default(none) shared(v0,list_1) \
firstprivate(i_max, num1_up, num1_down,X,myrank) private(j, tmp_v02,D,N,Sz,isite1,is1_up,is1_down,is1,ibit1,tmp_list_1)
for(j = 1; j <= i_max; j++){
tmp_v02 = conj(v0[j])*v0[j];
D = 0.0;
N = 0.0;
Sz = 0.0;
tmp_list_1 = list_1[j];
for(isite1=1;isite1<=X->Def.NsiteMPI;isite1++){
//printf("DEBUG: j=%d %d %d\n",j,isite1,myrank);
if(isite1 > X->Def.Nsite){
is1_up = X->Def.Tpow[2 * isite1 - 2];
is1_down = X->Def.Tpow[2 * isite1 - 1];
is1 = is1_up+is1_down;
ibit1 = (unsigned long int)myrank & is1;
num1_up = (ibit1&is1_up) / is1_up;
num1_down = (ibit1&is1_down) / is1_down;
D += num1_up*num1_down;
N += num1_up+num1_down;
Sz += num1_up-num1_down;
}else{
is1_up = X->Def.Tpow[2*isite1-2];
is1_down = X->Def.Tpow[2*isite1-1];
is1 = is1_up+is1_down;
//ibit1 = tmp_list_1&is1;
num1_up = (tmp_list_1&is1_up)/is1_up;
num1_down = (tmp_list_1&is1_down)/is1_down;
D += num1_up*num1_down;
N += num1_up+num1_down;
Sz += num1_up-num1_down;
}
}
tmp_D += tmp_v02*D;
tmp_D2 += tmp_v02*D*D;
tmp_N += tmp_v02*N;
tmp_N2 += tmp_v02*N*N;
tmp_Sz += tmp_v02*Sz;
tmp_Sz2 += tmp_v02*Sz*Sz;
}
break;
case SpinGC:
if(X->Def.iFlgGeneralSpin == FALSE) {
#pragma omp parallel for reduction(+:tmp_Sz,tmp_Sz2)default(none) shared(v0) \
firstprivate(i_max,X,myrank) private(j,Sz, is1_up,ibit1,isite1,tmp_v02)
for(j = 1; j <= i_max; j++){
tmp_v02 = conj(v0[j])*v0[j];
Sz = 0.0;
for(isite1=1;isite1<=X->Def.NsiteMPI;isite1++){
if(isite1 > X->Def.Nsite){
is1_up = X->Def.Tpow[isite1 - 1];
ibit1 = (unsigned long int)myrank& is1_up;
if(ibit1==is1_up){
Sz += 1.0;
}else{
Sz += -1.0;
}
}else{
is1_up=X->Def.Tpow[isite1-1];
ibit1=(j-1)&is1_up;
if(ibit1==is1_up){
Sz += 1.0;
}else{
Sz += -1.0;
}
}
}
tmp_Sz += Sz*tmp_v02;
tmp_Sz2 += Sz*Sz*tmp_v02;
}
}
else{//for generalspin
for(j = 1; j <= i_max; j++){
tmp_v02 = conj(v0[j])*v0[j];
Sz = 0.0;
for(isite1=1;isite1<=X->Def.NsiteMPI;isite1++){
//prefactor 0.5 is added later.
if(isite1 > X->Def.Nsite){
Sz += GetLocal2Sz(isite1, myrank, X->Def.SiteToBit, X->Def.Tpow);
}else{
Sz += GetLocal2Sz(isite1, j-1, X->Def.SiteToBit, X->Def.Tpow);
}
}
tmp_Sz += Sz*tmp_v02;
tmp_Sz2 += Sz*Sz*tmp_v02;
}
}
break;/*case SpinGC*/
/* SpinGCBoost */
case Spin:
break;
default:
return -1;
}
tmp_D = SumMPI_d(tmp_D);
tmp_D2 = SumMPI_d(tmp_D2);
tmp_N = SumMPI_d(tmp_N);
tmp_N2 = SumMPI_d(tmp_N2);
tmp_Sz = SumMPI_d(tmp_Sz);
tmp_Sz2 = SumMPI_d(tmp_Sz2);
// tmp_num_up = SumMPI_d(tmp_num_up);
// tmp_num_down = SumMPI_d(tmp_num_down);
switch(X->Def.iCalcModel){
case HubbardGC:
case KondoGC:
case Hubbard:
case Kondo:
X->Phys.doublon = tmp_D;
X->Phys.doublon2 = tmp_D2;
X->Phys.num = tmp_N;
X->Phys.num2 = tmp_N2;
X->Phys.Sz = tmp_Sz*0.5;
X->Phys.Sz2 = tmp_Sz2*0.25;
X->Phys.num_up = 0.5*(tmp_N+tmp_Sz);
X->Phys.num_down = 0.5*(tmp_N-tmp_Sz);
break;
case SpinGC:
X->Phys.doublon = 0.0;
X->Phys.doublon2 = 0.0;
X->Phys.num = X->Def.NsiteMPI;
X->Phys.num2 = X->Def.NsiteMPI*X->Def.NsiteMPI;
X->Phys.Sz = tmp_Sz*0.5;
X->Phys.Sz2 = tmp_Sz2*0.25;
X->Phys.num_up = 0.5*(X->Def.NsiteMPI+tmp_Sz);
X->Phys.num_down = 0.5*(X->Def.NsiteMPI-tmp_Sz);
break;
case Spin:
X->Phys.doublon = 0.0;
X->Phys.doublon2 = 0.0;
X->Phys.num_up = X->Def.Nup;
X->Phys.num_down = X->Def.Ndown;
X->Phys.num = (X->Def.Nup+X->Def.Ndown);
X->Phys.num2 = (X->Def.Nup+X->Def.Ndown)*(X->Def.Nup+X->Def.Ndown);
X->Phys.Sz = 0.5*(X->Def.Total2SzMPI);
X->Phys.Sz2 = 0.25*pow((X->Def.Total2SzMPI),2);
break;
default:
return -1;
}
StopTimer(nCalcFlct);
#pragma omp parallel for default(none) private(i) shared(v1,v0) firstprivate(i_max)
for(i = 1; i <= i_max; i++){
v1[i]=v0[i];
v0[i]=0.0+0.0*I;
}
int nCalcExpec;
if(X->Def.iCalcType == Lanczos){
nCalcExpec=4302;
}
else if (X->Def.iCalcType == TPQCalc){
nCalcExpec=3202;
}
else{//For FullDiag
nCalcExpec=5302;
}
StartTimer(nCalcExpec);
mltply(X, v0, v1); // v0+=H*v1
StopTimer(nCalcExpec);
/* switch -> SpinGCBoost */
dam_pr=0.0;
dam_pr1=0.0;
#pragma omp parallel for default(none) reduction(+:dam_pr, dam_pr1) private(j) shared(v0, v1)firstprivate(i_max)
for(j=1;j<=i_max;j++){
dam_pr += conj(v1[j])*v0[j]; // E = <v1|H|v1>=<v1|v0>
dam_pr1 += conj(v0[j])*v0[j]; // E^2 = <v1|H*H|v1>=<v0|v0>
//v0[j]=v1[j]; v1-> orginal v0=H*v1
}
dam_pr = SumMPI_dc(dam_pr);
dam_pr1 = SumMPI_dc(dam_pr1);
// fprintf(stdoutMPI, "Debug: ene=%lf, var=%lf\n", creal(dam_pr), creal(dam_pr1));
X->Phys.energy = dam_pr;
X->Phys.var = dam_pr1;
switch(X->Def.iCalcType){
case Lanczos:
fprintf(stdoutMPI, "%s", cLogExpecEnergyEnd);
TimeKeeper(X, cFileNameTimeKeep, cExpecEnd, "a");
break;
case TPQCalc:
#ifdef _DEBUG
fprintf(stdoutMPI, "%s", cLogExpecEnergyEnd);
TimeKeeperWithStep(X, cFileNameTimeKeep, cTPQExpecEnd, "a", step_i);
#endif
break;
default:
break;
}
return 0;
}
/**
*
*
* @param X
*
* @author Takahiro Misawa (The University of Tokyo)
* @author Kazuyoshi Yoshimi (The University of Tokyo)
* @return
*/
int expec_energy(struct BindStruct *X){
long unsigned int i,j;
long unsigned int irght,ilft,ihfbit;
long unsigned int isite1;
long unsigned int is1_up,is1_down;
long unsigned int is1;
double complex dam_pr,dam_pr1;
long unsigned int num1_up, num1_down;
long unsigned int ibit1;
double tmp_num_up, tmp_num_down, tmp_doublon, tmp_num;
double tmp_v02;
long unsigned int i_max;
switch(X->Def.iCalcType){
case Lanczos:
fprintf(stdoutMPI, "%s", cLogExpecEnergyStart);
TimeKeeper(X, cFileNameTimeKeep, cExpecStart, "a");
break;
case TPQCalc:
#ifdef _DEBUG
fprintf(stdoutMPI, "%s", cLogExpecEnergyStart);
TimeKeeperWithStep(X, cFileNameTimeKeep, cTPQExpecStart, "a", step_i);
#endif
break;
case FullDiag:
break;
default:
return -1;
//break;
}
i_max=X->Check.idim_max;
if(GetSplitBitByModel(X->Def.Nsite, X->Def.iCalcModel, &irght, &ilft, &ihfbit)!=0){
return -1;
}
X->Large.i_max = i_max;
X->Large.irght = irght;
X->Large.ilft = ilft;
X->Large.ihfbit = ihfbit;
X->Large.mode = M_ENERGY;
X->Phys.energy=0.0;
dam_pr=0.0;
// tentative doublon
tmp_doublon=0.0;
tmp_num_up=0.0;
tmp_num_down=0.0;
for(isite1=1;isite1<=X->Def.NsiteMPI;isite1++){
if(isite1 > X->Def.Nsite){
switch(X->Def.iCalcModel){
case HubbardGC:
case KondoGC:
case Hubbard:
case Kondo:
is1_up = X->Def.Tpow[2 * isite1 - 2];
is1_down = X->Def.Tpow[2 * isite1 - 1];
is1 = is1_up+is1_down;
ibit1 = (unsigned long int)myrank & is1;
num1_up = (ibit1&is1_up) / is1_up;
num1_down = (ibit1&is1_down) / is1_down;
#pragma omp parallel for reduction(+:tmp_doublon, tmp_num_up, tmp_num_down) default(none) shared(v0) \
firstprivate(i_max, num1_up, num1_down) private(j, tmp_v02)
for (j = 1; j <= i_max; j++){
tmp_v02 = conj(v0[j])*v0[j];
tmp_doublon += tmp_v02*num1_up*num1_down;
tmp_num_up += tmp_v02*num1_up;
tmp_num_up += tmp_v02*num1_down;
}
break;
case SpinGC:
if (X->Def.iFlgGeneralSpin == FALSE) {
is1_up = X->Def.Tpow[isite1 - 1];
ibit1 = (unsigned long int)myrank& is1_up;
tmp_num=0;
#pragma omp parallel for reduction(+:tmp_num)default(none) shared(v0) \
firstprivate(i_max) private(j)
for (j = 1; j <= i_max; j++) tmp_num += conj(v0[j])*v0[j];
if(ibit1==is1_up){
tmp_num_up += tmp_num;
}
else{
tmp_num_down += tmp_num;
}
} /*if (X->Def.iFlgGeneralSpin == FALSE)*/
break;/*case SpinGC*/
/* SpinGCBoost */
case Spin:
break;
default:
return -1;
}
}
else{
switch(X->Def.iCalcModel){
case HubbardGC:
#pragma omp parallel for reduction(+:tmp_doublon, tmp_num_up, tmp_num_down) default(none) private(j, is1_up, is1_down, is1, ibit1,num1_up,num1_down, tmp_v02) shared(v0) firstprivate(i_max, X, isite1)
for(j=1;j<=i_max;j++){
is1_up=X->Def.Tpow[2*isite1-2];
is1_down=X->Def.Tpow[2*isite1-1];
is1=is1_up+is1_down;
ibit1=(j-1)&is1;
num1_up = ((j-1)&is1_up)/is1_up;
num1_down = ((j-1)&is1_down)/is1_down;
tmp_v02 = conj(v0[j])*v0[j];
tmp_doublon += tmp_v02*num1_up*num1_down;
tmp_num_up += tmp_v02*num1_up;
tmp_num_down += tmp_v02*num1_down;
}
break;
case Hubbard:
case Kondo:
case KondoGC:
#pragma omp parallel for reduction(+:tmp_doublon, tmp_num_up, tmp_num_down) default(none) private(j, is1_up, is1_down, is1, ibit1,num1_up,num1_down, tmp_v02) shared(v0, list_1) firstprivate(i_max, X, isite1)
for(j=1;j<=i_max;j++){
is1_up=X->Def.Tpow[2*isite1-2];
is1_down=X->Def.Tpow[2*isite1-1];
is1=is1_up+is1_down;
ibit1=list_1[j]&is1;
num1_up = (list_1[j]&is1_up)/is1_up;
num1_down = (list_1[j]&is1_down)/is1_down;
tmp_v02 = conj(v0[j])*v0[j];
tmp_doublon += tmp_v02*num1_up*num1_down;
tmp_num_up += tmp_v02*num1_up;
tmp_num_down += tmp_v02*num1_down;
}
break;
case SpinGC:
if(X->Def.iFlgGeneralSpin==FALSE){
is1_up=X->Def.Tpow[isite1-1];
#pragma omp parallel for reduction(+: tmp_num_up, tmp_num_down) default(none) private(j, ibit1,num1_up,num1_down, tmp_v02) shared(list_1, v0) firstprivate(i_max, X, isite1, is1_up)
for(j=1;j<=i_max;j++){
ibit1=(j-1)&is1_up;
tmp_v02 = conj(v0[j])*v0[j];
if(ibit1==is1_up){
tmp_num_up += tmp_v02;
}
else{
tmp_num_down +=tmp_v02;
}
}
}
break;
/* SpinGCBoost */
case Spin:
break;
default:
break;
}
}
}
tmp_doublon=SumMPI_d(tmp_doublon);
tmp_num_up=SumMPI_d(tmp_num_up);
tmp_num_down=SumMPI_d(tmp_num_down);
tmp_num=SumMPI_d(tmp_num);
switch(X->Def.iCalcModel){
case HubbardGC:
case KondoGC:
case Hubbard:
case Kondo:
X->Phys.doublon = tmp_doublon;
X->Phys.num_up = tmp_num_up;
X->Phys.num_down = tmp_num_down;
X->Phys.num = tmp_num_up+tmp_num_down;
break;
case SpinGC:
X->Phys.doublon = 0.0;
X->Phys.num_up = tmp_num_up;
X->Phys.num_down = tmp_num_down;
X->Phys.num = tmp_num_up+tmp_num_down;
break;
case Spin:
X->Phys.num_up = X->Def.Nup;
X->Phys.num_down = X->Def.Ndown;
X->Phys.num = X->Def.Nup+X->Def.Ndown;//canonical
X->Phys.doublon = 0.0;// spin
break;
default:
return -1;
}
#pragma omp parallel for default(none) private(i) shared(v1,v0) firstprivate(i_max)
for(i = 1; i <= i_max; i++){
v1[i]=v0[i];
v0[i]=0.0+0.0*I;
}
mltply(X, v0, v1); // v0+=H*v1
/* switch -> SpinGCBoost */
dam_pr=0.0;
dam_pr1=0.0;
#pragma omp parallel for default(none) reduction(+:dam_pr, dam_pr1) private(j) shared(v0, v1)firstprivate(i_max)
for(j=1;j<=i_max;j++){
dam_pr += conj(v1[j])*v0[j]; // E = <v1|H|v1>=<v1|v0>
dam_pr1 += conj(v0[j])*v0[j]; // E^2 = <v1|H*H|v1>=<v0|v0>
//v0[j]=v1[j]; v1-> orginal v0=H*v1
}
dam_pr = SumMPI_dc(dam_pr);
dam_pr1 = SumMPI_dc(dam_pr1);
X->Phys.energy = dam_pr;
X->Phys.var = dam_pr1;
switch(X->Def.iCalcType){
case Lanczos:
fprintf(stdoutMPI, "%s", cLogExpecEnergyEnd);
TimeKeeper(X, cFileNameTimeKeep, cExpecEnd, "a");
break;
case TPQCalc:
#ifdef _DEBUG
fprintf(stdoutMPI, "%s", cLogExpecEnergyEnd);
TimeKeeperWithStep(X, cFileNameTimeKeep, cTPQExpecEnd, "a", step_i);
#endif
break;
default:
break;
}
return 0;
}
/**
*
*
* @param X
* @author Takahiro Misawa (The University of Tokyo)
* @author Kazuyoshi Yoshimi (The University of Tokyo)
*/
void Lanczos_EigenVector(struct BindStruct *X){
printf("%s", cLogLanczos_EigenVectorStart);
int i,j,i_max,iv;
int k_exct;
double beta1,alpha1,dnorm, dnorm_inv;
double complex temp1,temp2;
// for GC
long unsigned int u_long_i;
dsfmt_t dsfmt;
k_exct = X->Def.k_exct;
iv=X->Large.iv;
i_max=X->Check.idim_max;
//Eigenvectors by Lanczos method
//initialization: initialization should be identical to that of Lanczos_EigenValue.c
#pragma omp parallel for default(none) private(i) shared(v0, v1, vg) firstprivate(i_max)
for(i=1;i<=i_max;i++){
v0[i]=0.0+0.0*I;
v1[i]=0.0+0.0*I;
vg[i]=0.0+0.0*I;
}
if(initial_mode == 0){
v1[iv]=1.0;
vg[iv]=vec[k_exct][1];
}else if(initial_mode==1){
iv = X->Def.initial_iv;
u_long_i = 123432 + abs(iv);
dsfmt_init_gen_rand(&dsfmt, u_long_i);
for(i = 1; i <= i_max; i++){
v1[i]=2.0*(dsfmt_genrand_close_open(&dsfmt)-0.5)+2.0*(dsfmt_genrand_close_open(&dsfmt)-0.5)*I;
}
dnorm=0;
#pragma omp parallel for default(none) private(i) shared(v1, i_max) reduction(+: dnorm)
for(i=1;i<=i_max;i++){
dnorm += conj(v1[i])*v1[i];
}
dnorm=sqrt(dnorm);
dnorm_inv=1.0/dnorm;
#pragma omp parallel for default(none) private(i) shared(v1,vg,vec,k_exct) firstprivate(i_max, dnorm_inv)
for(i=1;i<=i_max;i++){
v1[i] = v1[i]*dnorm_inv;
vg[i] = v1[i]*vec[k_exct][1];
}
}
mltply(X, v0, v1);
alpha1=alpha[1];
beta1=beta[1];
#pragma omp parallel for default(none) private(j) shared(vec, v0, v1, vg) firstprivate(alpha1, beta1, i_max, k_exct)
for(j=1;j<=i_max;j++){
vg[j]+=vec[k_exct][2]*(v0[j]-alpha1*v1[j])/beta1;
}
//iteration
for(i=2;i<=X->Large.itr-1;i++){
#pragma omp parallel for default(none) private(j, temp1, temp2) shared(v0, v1) firstprivate(i_max, alpha1, beta1)
for(j=1;j<=i_max;j++){
temp1=v1[j];
temp2=(v0[j]-alpha1*v1[j])/beta1;
v0[j]=-beta1*temp1;
v1[j]=temp2;
}
mltply(X, v0, v1);
alpha1 = alpha[i];
beta1 = beta[i];
#pragma omp parallel for default(none) private(j) shared(vec, v0, v1, vg) firstprivate(alpha1, beta1, i_max, k_exct, i)
for(j=1;j<=i_max;j++){
vg[j] += vec[k_exct][i+1]*(v0[j]-alpha1*v1[j])/beta1;
}
}
#pragma omp parallel for default(none) private(j) shared(v0, vg) firstprivate(i_max)
for(j=1;j<=i_max;j++){
v0[j] = vg[j];
}
//normalization
dnorm=0.0;
#pragma omp parallel for default(none) reduction(+:dnorm) private(j) shared(v0) firstprivate(i_max)
for(j=1;j<=i_max;j++){
dnorm += conj(v0[j])*v0[j];
}
dnorm=sqrt(dnorm);
dnorm_inv=dnorm;
#pragma omp parallel for default(none) private(j) shared(v0) firstprivate(i_max, dnorm_inv)
for(j=1;j<=i_max;j++){
v0[j] = v0[j]*dnorm_inv;
}
TimeKeeper(X, cFileNameTimeKeep, cLanczos_EigenVectorFinish, "a");
printf("%s", cLogLanczos_EigenVectorEnd);
}
