/**
*
*
* @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)
* @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;
}