HPhi++  3.1.0
Functions
expec_totalspin.cpp File Reference

File for calculating total spin. More...

#include <bitcalc.hpp>
#include "mltplyCommon.hpp"
#include "mltplySpinCore.hpp"
#include "wrapperMPI.hpp"
#include "mltplyMPISpin.hpp"
#include "mltplyMPISpinCore.hpp"
#include "expec_totalspin.hpp"

Go to the source code of this file.

Functions

void totalspin_Hubbard (struct BindStruct *X, int nstate, std::complex< double > **vec)
 function of calculating totalspin for Hubbard model More...
 
void totalspin_HubbardGC (struct BindStruct *X, int nstate, std::complex< double > **vec)
 function of calculating totalspin for Hubbard model in grand canonical ensemble More...
 
void totalspin_Spin (struct BindStruct *X, int nstate, std::complex< double > **vec)
 function of calculating totalspin for spin model More...
 
void totalspin_SpinGC (struct BindStruct *X, int nstate, std::complex< double > **vec)
 function of calculating totalspin for spin model in grand canonical ensemble More...
 
int expec_totalspin (struct BindStruct *X, int nstate, std::complex< double > **vec)
 Parent function of calculation of total spin. More...
 

Detailed Description

File for calculating total spin.

Version
0.2

modify to treat the case of general spin

Version
0.1
Author
Takahiro Misawa (The University of Tokyo)
Kazuyoshi Yoshimi (The University of Tokyo)

Definition in file expec_totalspin.cpp.

Function Documentation

◆ expec_totalspin()

int expec_totalspin ( struct BindStruct *  X,
int  nstate,
std::complex< double > **  vec 
)

Parent function of calculation of total spin.

Parameters
[in,out]Xdata list of calculation parameters
[in]veceigenvector
Author
Takahiro Misawa (The University of Tokyo)
Kazuyoshi Yoshimi (The University of Tokyo)
Return values
0calculation is normally finished

Definition at line 619 of file expec_totalspin.cpp.

References BindStruct::Def, DefineList::iCalcModel, BindStruct::Large, LargeList::mode, BindStruct::Phys, PhysList::s2, PhysList::Sz, DefineList::Total2SzMPI, totalspin_Hubbard(), totalspin_HubbardGC(), totalspin_Spin(), and totalspin_SpinGC().

Referenced by phys(), and totalspin_SpinGC().

624 {
625  int istate;
626 
627  X->Large.mode = M_TOTALS;
628  switch (X->Def.iCalcModel) {
629  case Spin:
630  totalspin_Spin(X, nstate, vec);
631  for (istate = 0; istate < nstate; istate++)
632  X->Phys.Sz[istate] = X->Def.Total2SzMPI / 2.;
633  break;
634  case SpinGC:
635  totalspin_SpinGC(X, nstate, vec);
636  break;
637  case Hubbard:
638  case Kondo:
639  totalspin_Hubbard(X, nstate, vec);
640  break;
641  case HubbardGC:
642  case KondoGC:
643  totalspin_HubbardGC(X, nstate, vec);
644  break;
645  default:
646  for (istate = 0; istate < nstate; istate++) {
647  X->Phys.s2[istate] = 0.0;
648  X->Phys.Sz[istate] = 0.0;
649  }
650  }
651  return 0;
652 }
BindStruct::Def
struct DefineList Def
Definision of system (Hamiltonian) etc.
Definition: struct.hpp:395
totalspin_Hubbard
void totalspin_Hubbard(struct BindStruct *X, int nstate, std::complex< double > **vec)
function of calculating totalspin for Hubbard model
Definition: expec_totalspin.cpp:45
PhysList::s2
double * s2
Expectation value of the square of the total S.
Definition: struct.hpp:365
totalspin_Spin
void totalspin_Spin(struct BindStruct *X, int nstate, std::complex< double > **vec)
function of calculating totalspin for spin model
Definition: expec_totalspin.cpp:207
BindStruct::Large
struct LargeList Large
Variables for Matrix-Vector product.
Definition: struct.hpp:397
BindStruct::Phys
struct PhysList Phys
Physical quantities.
Definition: struct.hpp:398
LargeList::mode
int mode
multiply or expectation value.
Definition: struct.hpp:331
PhysList::Sz
double * Sz
Expectation value of the Total Sz.
Definition: struct.hpp:361
totalspin_HubbardGC
void totalspin_HubbardGC(struct BindStruct *X, int nstate, std::complex< double > **vec)
function of calculating totalspin for Hubbard model in grand canonical ensemble
Definition: expec_totalspin.cpp:127
totalspin_SpinGC
void totalspin_SpinGC(struct BindStruct *X, int nstate, std::complex< double > **vec)
function of calculating totalspin for spin model in grand canonical ensemble
Definition: expec_totalspin.cpp:405
DefineList::iCalcModel
int iCalcModel
Switch for model. 0:Hubbard, 1:Spin, 2:Kondo, 3:HubbardGC, 4:SpinGC, 5:KondoGC, 6:HubbardNConserved.
Definition: struct.hpp:200
DefineList::Total2SzMPI
int Total2SzMPI
Total across processes.
Definition: struct.hpp:70

◆ totalspin_Hubbard()

void totalspin_Hubbard ( struct BindStruct *  X,
int  nstate,
std::complex< double > **  vec 
)

function of calculating totalspin for Hubbard model

Parameters
[in,out]Xdata list of calculation parameters
veceigenvector
Version
0.1
Author
Takahiro Misawa (The University of Tokyo)
Kazuyoshi Yoshimi (The University of Tokyo)

Definition at line 45 of file expec_totalspin.cpp.

References BindStruct::Check, BindStruct::Def, GetOffComp(), GetSplitBitByModel(), DefineList::iCalcModel, CheckList::idim_max, list_1, list_2_1, list_2_2, DefineList::Nsite, DefineList::NsiteMPI, BindStruct::Phys, PhysList::s2, SumMPI_dv(), PhysList::Sz, and DefineList::Tpow.

Referenced by expec_totalspin().

49  {
50  long int j;
51  long int irght, ilft, ihfbit;
52  long int isite1, isite2;
53  long int is1_up, is2_up, is1_down, is2_down;
54  long int iexchg, off;
55  int num1_up, num2_up, istate;
56  int num1_down, num2_down;
57  long int ibit1_up, ibit2_up, ibit1_down, ibit2_down;
58  std::complex<double> tmp_spn_z;
59  long i_max;
60  i_max = X->Check.idim_max;
61 
62  GetSplitBitByModel(X->Def.Nsite, X->Def.iCalcModel, &irght, &ilft, &ihfbit);
63  for (istate = 0; istate < nstate; istate++) {
64  X->Phys.s2[istate] = 0.0;
65  X->Phys.Sz[istate] = 0.0;
66  }
67  for (isite1 = 1; isite1 <= X->Def.NsiteMPI; isite1++) {
68  is1_up = X->Def.Tpow[2 * isite1 - 2];
69  is1_down = X->Def.Tpow[2 * isite1 - 1];
70 
71  for (isite2 = 1; isite2 <= X->Def.NsiteMPI; isite2++) {
72  is2_up = X->Def.Tpow[2 * isite2 - 2];
73  is2_down = X->Def.Tpow[2 * isite2 - 1];
74 
75  for (j = 1; j <= i_max; j++) {
76 
77  ibit1_up = list_1[j] & is1_up;
78  num1_up = ibit1_up / is1_up;
79  ibit2_up = list_1[j] & is2_up;
80  num2_up = ibit2_up / is2_up;
81 
82  ibit2_down = list_1[j] & is2_down;
83  num2_down = ibit2_down / is2_down;
84  ibit1_down = list_1[j] & is1_down;
85  num1_down = ibit1_down / is1_down;
86 
87  tmp_spn_z = (num1_up - num1_down) * (num2_up - num2_down);
88  for (istate = 0; istate < nstate; istate++)
89  X->Phys.s2[istate] += real(conj(vec[j][istate]) * vec[j][istate] * tmp_spn_z / 4.0);
90  if (isite1 == isite2) {
91  for (istate = 0; istate < nstate; istate++) {
92  X->Phys.s2[istate] += real(conj(vec[j][istate]) * vec[j][istate]) * (num1_up + num1_down - 2 * num1_up * num1_down) / 2.0;
93  X->Phys.Sz[istate] += real(conj(vec[j][istate]) * vec[j][istate]) * (num1_up - num1_down) / 2.0;
94  }
95  }
96  else {
97  if (ibit1_up != 0 && ibit1_down == 0 && ibit2_up == 0 && ibit2_down != 0) {
98  iexchg = list_1[j] - (is1_up + is2_down);
99  iexchg += (is2_up + is1_down);
100  GetOffComp(list_2_1, list_2_2, iexchg, irght, ilft, ihfbit, &off);
101  for (istate = 0; istate < nstate; istate++)
102  X->Phys.s2[istate] += real(conj(vec[j][istate]) * vec[off][istate]) / 2.0;
103  }
104  else if (ibit1_up == 0 && ibit1_down != 0 && ibit2_up != 0 && ibit2_down == 0) {
105  iexchg = list_1[j] - (is1_down + is2_up);
106  iexchg += (is2_down + is1_up);
107  GetOffComp(list_2_1, list_2_2, iexchg, irght, ilft, ihfbit, &off);
108  for (istate = 0; istate < nstate; istate++)
109  X->Phys.s2[istate] += real(conj(vec[j][istate]) * vec[off][istate]) / 2.0;
110  }
111  }
112  }
113  }
114  }
115  SumMPI_dv(nstate, X->Phys.s2);
116  SumMPI_dv(nstate, X->Phys.Sz);
117 }
BindStruct::Def
struct DefineList Def
Definision of system (Hamiltonian) etc.
Definition: struct.hpp:395
GetSplitBitByModel
int GetSplitBitByModel(const int Nsite, const int iCalcModel, long int *irght, long int *ilft, long int *ihfbit)
function of splitting original bit into right and left spaces.
Definition: bitcalc.cpp:78
list_2_1
long int * list_2_1
Definition: global.cpp:27
list_2_2
long int * list_2_2
Definition: global.cpp:28
PhysList::s2
double * s2
Expectation value of the square of the total S.
Definition: struct.hpp:365
DefineList::Nsite
int Nsite
Number of sites in the INTRA process region.
Definition: struct.hpp:56
BindStruct::Phys
struct PhysList Phys
Physical quantities.
Definition: struct.hpp:398
PhysList::Sz
double * Sz
Expectation value of the Total Sz.
Definition: struct.hpp:361
DefineList::NsiteMPI
int NsiteMPI
Total number of sites, differ from DefineList::Nsite.
Definition: struct.hpp:57
GetOffComp
int GetOffComp(long int *_list_2_1, long int *_list_2_2, long int _ibit, const long int _irght, const long int _ilft, const long int _ihfbit, long int *_ioffComp)
function of getting off-diagonal component
Definition: bitcalc.cpp:195
SumMPI_dv
void SumMPI_dv(int nnorm, double *norm)
MPI wrapper function to obtain sum of Double array across processes.
Definition: wrapperMPI.cpp:238
DefineList::Tpow
long int * Tpow
[2 * DefineList::NsiteMPI] malloc in setmem_def().
Definition: struct.hpp:90
DefineList::iCalcModel
int iCalcModel
Switch for model. 0:Hubbard, 1:Spin, 2:Kondo, 3:HubbardGC, 4:SpinGC, 5:KondoGC, 6:HubbardNConserved.
Definition: struct.hpp:200
BindStruct::Check
struct CheckList Check
Size of the Hilbert space.
Definition: struct.hpp:396
list_1
long int * list_1
Definition: global.cpp:25
CheckList::idim_max
long int idim_max
The dimension of the Hilbert space of this process.
Definition: struct.hpp:305

◆ totalspin_HubbardGC()

void totalspin_HubbardGC ( struct BindStruct *  X,
int  nstate,
std::complex< double > **  vec 
)

function of calculating totalspin for Hubbard model in grand canonical ensemble

Parameters
[in,out]Xdata list of calculation parameters
veceigenvector
Version
0.1
Author
Takahiro Misawa (The University of Tokyo)
Kazuyoshi Yoshimi (The University of Tokyo)

Definition at line 127 of file expec_totalspin.cpp.

References BindStruct::Check, BindStruct::Def, CheckList::idim_max, DefineList::NsiteMPI, BindStruct::Phys, PhysList::s2, SumMPI_dv(), PhysList::Sz, and DefineList::Tpow.

Referenced by expec_totalspin().

131  {
132  long int j;
133  long int isite1, isite2;
134  long int is1_up, is2_up, is1_down, is2_down;
135  long int iexchg, off;
136  int num1_up, num2_up, istate;
137  int num1_down, num2_down;
138  long int ibit1_up, ibit2_up, ibit1_down, ibit2_down, list_1_j;
139  std::complex<double> tmp_spn_z;
140  long int i_max;
141 
142  i_max = X->Check.idim_max;
143 
144  for (istate = 0; istate < nstate; istate++) {
145  X->Phys.s2[istate] = 0.0;
146  X->Phys.Sz[istate] = 0.0;
147  }
148  for (isite1 = 1; isite1 <= X->Def.NsiteMPI; isite1++) {
149  for (isite2 = 1; isite2 <= X->Def.NsiteMPI; isite2++) {
150  is1_up = X->Def.Tpow[2 * isite1 - 2];
151  is1_down = X->Def.Tpow[2 * isite1 - 1];
152  is2_up = X->Def.Tpow[2 * isite2 - 2];
153  is2_down = X->Def.Tpow[2 * isite2 - 1];
154 
155  for (j = 1; j <= i_max; j++) {
156  list_1_j = j - 1;
157  ibit1_up = list_1_j & is1_up;
158  num1_up = ibit1_up / is1_up;
159  ibit2_up = list_1_j & is2_up;
160  num2_up = ibit2_up / is2_up;
161 
162  ibit1_down = list_1_j & is1_down;
163  num1_down = ibit1_down / is1_down;
164  ibit2_down = list_1_j & is2_down;
165  num2_down = ibit2_down / is2_down;
166 
167  tmp_spn_z = (num1_up - num1_down) * (num2_up - num2_down);
168  for (istate = 0; istate < nstate; istate++)
169  X->Phys.s2[istate] += real(conj(vec[j][istate]) * vec[j][istate] * tmp_spn_z / 4.0);
170  if (isite1 == isite2) {
171  X->Phys.s2[istate] += real(conj(vec[j][istate]) * vec[j][istate]) * (num1_up + num1_down - 2 * num1_up * num1_down) / 2.0;
172  X->Phys.Sz[istate] += real(conj(vec[j][istate]) * vec[j][istate]) * (num1_up - num1_down) / 2.0;
173  }
174  else {
175  if (ibit1_up != 0 && ibit1_down == 0 && ibit2_up == 0 && ibit2_down != 0) {
176  iexchg = list_1_j - (is1_up + is2_down);
177  iexchg += (is2_up + is1_down);
178  off = iexchg + 1;
179  for (istate = 0; istate < nstate; istate++)
180  X->Phys.s2[istate] += real(conj(vec[j][istate]) * vec[off][istate] / 2.0);
181  }
182  else if (ibit1_up == 0 && ibit1_down != 0 && ibit2_up != 0 && ibit2_down == 0) {
183  iexchg = list_1_j - (is1_down + is2_up);
184  iexchg += (is2_down + is1_up);
185  off = iexchg + 1;
186  for (istate = 0; istate < nstate; istate++)
187  X->Phys.s2[istate] += real(conj(vec[j][istate]) * vec[off][istate] / 2.0);
188  }
189  }
190  }
191  }
192  }
193  SumMPI_dv(nstate, X->Phys.s2);
194  SumMPI_dv(nstate, X->Phys.Sz);
195 }
BindStruct::Def
struct DefineList Def
Definision of system (Hamiltonian) etc.
Definition: struct.hpp:395
PhysList::s2
double * s2
Expectation value of the square of the total S.
Definition: struct.hpp:365
BindStruct::Phys
struct PhysList Phys
Physical quantities.
Definition: struct.hpp:398
PhysList::Sz
double * Sz
Expectation value of the Total Sz.
Definition: struct.hpp:361
DefineList::NsiteMPI
int NsiteMPI
Total number of sites, differ from DefineList::Nsite.
Definition: struct.hpp:57
SumMPI_dv
void SumMPI_dv(int nnorm, double *norm)
MPI wrapper function to obtain sum of Double array across processes.
Definition: wrapperMPI.cpp:238
DefineList::Tpow
long int * Tpow
[2 * DefineList::NsiteMPI] malloc in setmem_def().
Definition: struct.hpp:90
BindStruct::Check
struct CheckList Check
Size of the Hilbert space.
Definition: struct.hpp:396
CheckList::idim_max
long int idim_max
The dimension of the Hilbert space of this process.
Definition: struct.hpp:305

◆ totalspin_Spin()

void totalspin_Spin ( struct BindStruct *  X,
int  nstate,
std::complex< double > **  vec 
)

function of calculating totalspin for spin model

Parameters
[in,out]Xdata list of calculation parameters
veceigenvector
Version
0.2

modify for hybrid parallel

Version
0.1
Author
Takahiro Misawa (The University of Tokyo)
Kazuyoshi Yoshimi (The University of Tokyo)

Definition at line 207 of file expec_totalspin.cpp.

References BindStruct::Check, ConvertToList1GeneralSpin(), BindStruct::Def, GetBitGeneral(), GetLocal2Sz(), GetOffComp(), GetOffCompGeneralSpin(), GetSplitBitByModel(), DefineList::iCalcModel, CheckList::idim_max, DefineList::iFlgGeneralSpin, list_1, list_2_1, list_2_2, myrank, DefineList::Nsite, DefineList::NsiteMPI, BindStruct::Phys, PhysList::s2, CheckList::sdim, DefineList::SiteToBit, SumMPI_dv(), PhysList::Sz, DefineList::Tpow, and X_SpinGC_CisAis().

Referenced by expec_totalspin().

211  {
212  long int j;
213  long int irght, ilft, ihfbit;
214  long int isite1, isite2;
215  long int tmp_isite1, tmp_isite2;
216 
217  long int is1_up, is2_up;
218  long int iexchg, off, off_2;
219 
220  int num1_up, num2_up;
221  int num1_down, num2_down;
222  int sigma_1, sigma_2, istate;
223  long int ibit1_up, ibit2_up, ibit_tmp, is_up;
224  std::complex<double> spn_z1, spn_z2;
225  long int i_max;
226  double spn_z;
227 
228  i_max = X->Check.idim_max;
229  for (istate = 0; istate < nstate; istate++) {
230  X->Phys.s2[istate] = 0.0;
231  X->Phys.Sz[istate] = 0.0;
232  }
233  if (X->Def.iFlgGeneralSpin == FALSE) {
234  GetSplitBitByModel(X->Def.Nsite, X->Def.iCalcModel, &irght, &ilft, &ihfbit);
235  for (isite1 = 1; isite1 <= X->Def.NsiteMPI; isite1++) {
236  for (isite2 = 1; isite2 <= X->Def.NsiteMPI; isite2++) {
237 
238  if (isite1 > X->Def.Nsite && isite2 > X->Def.Nsite) {
239 #ifdef __MPI
240  is1_up = X->Def.Tpow[isite1 - 1];
241  is2_up = X->Def.Tpow[isite2 - 1];
242  is_up = is1_up + is2_up;
243  num1_up = X_SpinGC_CisAis((long int) myrank + 1, is1_up, 1);
244  num1_down = 1 - num1_up;
245  num2_up = X_SpinGC_CisAis((long int) myrank + 1, is2_up, 1);
246  num2_down = 1 - num2_up;
247  spn_z = (num1_up - num1_down) * (num2_up - num2_down);
248 
249  for (j = 1; j <= i_max; j++) {
250  for (istate = 0; istate < nstate; istate++)
251  X->Phys.s2[istate] += real(conj(vec[j][istate]) * vec[j][istate] * spn_z) / 4.0;
252  }
253  if (isite1 == isite2) {
254  for (j = 1; j <= i_max; j++) {
255  for (istate = 0; istate < nstate; istate++)
256  X->Phys.s2[istate] += real(conj(vec[j][istate]) * vec[j][istate]) / 2.0;
257  }
258  }
259  else {//off diagonal
260  //debug spn += X_child_general_int_spin_TotalS_MPIdouble(isite1 - 1, isite2 - 1, X, nstate, vec, vec);
261  }
262 #endif
263  }
264  else if (isite1 > X->Def.Nsite || isite2 > X->Def.Nsite) {
265 #ifdef __MPI
266  if (isite1 < isite2) {
267  tmp_isite1 = isite1;
268  tmp_isite2 = isite2;
269  }
270  else {
271  tmp_isite1 = isite2;
272  tmp_isite2 = isite1;
273  }
274 
275  is1_up = X->Def.Tpow[tmp_isite1 - 1];
276  is2_up = X->Def.Tpow[tmp_isite2 - 1];
277  num2_up = X_SpinGC_CisAis((long int) myrank + 1, is2_up, 1);
278  num2_down = 1 - num2_up;
279 
280  //diagonal
281  for (j = 1; j <= i_max; j++) {
282  ibit1_up = list_1[j] & is1_up;
283  num1_up = ibit1_up / is1_up;
284  num1_down = 1 - num1_up;
285  spn_z = (num1_up - num1_down) * (num2_up - num2_down);
286  for (istate = 0; istate < nstate; istate++)
287  X->Phys.s2[istate] += real(conj(vec[j][istate]) * vec[j][istate] * spn_z) / 4.0;
288  }
289  if (isite1 < isite2) {
290  //debug spn += X_child_general_int_spin_MPIsingle(isite1 - 1, 0, 1, isite2 - 1, 1, 0, 1.0, X, nstate, vec, vec);
291  }
292  else {
293  //debug spn += conj(X_child_general_int_spin_MPIsingle(isite2 - 1, 1, 0, isite1 - 1, 0, 1, 1.0, X, nstate, vec, vec));
294  }
295 #endif
296  }//isite1 > Nsite || isite2 > Nsite
297  else {
298  is1_up = X->Def.Tpow[isite1 - 1];
299  is2_up = X->Def.Tpow[isite2 - 1];
300  is_up = is1_up + is2_up;
301 
302  for (j = 1; j <= i_max; j++) {
303  ibit1_up = list_1[j] & is1_up;
304  num1_up = ibit1_up / is1_up;
305  num1_down = 1 - num1_up;
306  ibit2_up = list_1[j] & is2_up;
307  num2_up = ibit2_up / is2_up;
308  num2_down = 1 - num2_up;
309 
310  spn_z = (num1_up - num1_down) * (num2_up - num2_down);
311  for (istate = 0; istate < nstate; istate++)
312  X->Phys.s2[istate] += real(conj(vec[j][istate]) * vec[j][istate] * spn_z) / 4.0;
313 
314  if (isite1 == isite2) {
315  for (istate = 0; istate < nstate; istate++)
316  X->Phys.s2[istate] += real(conj(vec[j][istate]) * vec[j][istate]) / 2.0;
317  }
318  else {
319  ibit_tmp = (num1_up) ^ (num2_up);
320  if (ibit_tmp != 0) {
321  iexchg = list_1[j] ^ (is_up);
322  GetOffComp(list_2_1, list_2_2, iexchg, irght, ilft, ihfbit, &off);
323  for (istate = 0; istate < nstate; istate++)
324  X->Phys.s2[istate] += real(conj(vec[j][istate]) * vec[off][istate]) / 2.0;
325  }
326  }
327  }// j
328  }
329  }//isite2
330  }//isite1
331  }//generalspin=FALSE
332  else {
333  double S1 = 0;
334  double S2 = 0;
335  for (isite1 = 1; isite1 <= X->Def.NsiteMPI; isite1++) {
336  for (isite2 = 1; isite2 <= X->Def.NsiteMPI; isite2++) {
337  S1 = 0.5 * (X->Def.SiteToBit[isite1 - 1] - 1);
338  S2 = 0.5 * (X->Def.SiteToBit[isite2 - 1] - 1);
339  if (isite1 == isite2) {
340  for (j = 1; j <= i_max; j++) {
341  spn_z1 = 0.5 * GetLocal2Sz(isite1, list_1[j], X->Def.SiteToBit, X->Def.Tpow);
342  for (istate = 0; istate < nstate; istate++) {
343  X->Phys.s2[istate] += real(conj(vec[j][istate]) * vec[j][istate]) * S1 * (S1 + 1.0);
344  X->Phys.Sz[istate] += real(conj(vec[j][istate]) * vec[j][istate] * spn_z1);
345  }
346  }
347  }
348  else {
349  for (j = 1; j <= i_max; j++) {
350  spn_z1 = 0.5 * GetLocal2Sz(isite1, list_1[j], X->Def.SiteToBit, X->Def.Tpow);
351  spn_z2 = 0.5 * GetLocal2Sz(isite2, list_1[j], X->Def.SiteToBit, X->Def.Tpow);
352  for (istate = 0; istate < nstate; istate++)
353  X->Phys.s2[istate] += real(conj(vec[j][istate]) * vec[j][istate] * spn_z1 * spn_z2);
354 
355  sigma_1 = GetBitGeneral(isite1, list_1[j], X->Def.SiteToBit, X->Def.Tpow);
356  sigma_2 = GetBitGeneral(isite2, list_1[j], X->Def.SiteToBit, X->Def.Tpow);
357 
358  ibit_tmp = GetOffCompGeneralSpin(list_1[j], isite2, sigma_2, sigma_2 + 1, &off, X->Def.SiteToBit,
359  X->Def.Tpow);
360  if (ibit_tmp == TRUE) {
361  ibit_tmp = GetOffCompGeneralSpin(off, isite1, sigma_1, sigma_1 - 1, &off_2, X->Def.SiteToBit,
362  X->Def.Tpow);
363  if (ibit_tmp == TRUE) {
364  ConvertToList1GeneralSpin(off_2, X->Check.sdim, &off);
365  for (istate = 0; istate < nstate; istate++)
366  X->Phys.s2[istate] += real(conj(vec[j][istate]) * vec[off][istate])
367  * sqrt(S2 * (S2 + 1) - real(spn_z2) * (real(spn_z2) + 1))
368  * sqrt(S1 * (S1 + 1) - real(spn_z1) * (real(spn_z1) - 1)) / 2.0;
369  }
370  }
371 
372  ibit_tmp = GetOffCompGeneralSpin(list_1[j], isite2, sigma_2, sigma_2 - 1, &off, X->Def.SiteToBit,
373  X->Def.Tpow);
374  if (ibit_tmp == TRUE) {
375  ibit_tmp = GetOffCompGeneralSpin(off, isite1, sigma_1, sigma_1 + 1, &off_2, X->Def.SiteToBit,
376  X->Def.Tpow);
377  if (ibit_tmp == TRUE) {
378  ConvertToList1GeneralSpin(off_2, X->Check.sdim, &off);
379  for (istate = 0; istate < nstate; istate++)
380  X->Phys.s2[istate] += real(conj(vec[j][istate]) * vec[off][istate])
381  * sqrt(S2 * (S2 + 1) - real(spn_z2) * (real(spn_z2) - 1.0))
382  * sqrt(S1 * (S1 + 1) - real(spn_z1) * (real(spn_z1) + 1)) / 2.0;
383  }
384  }
385  }
386  }
387  }
388  }
389  }
390  SumMPI_dv(nstate, X->Phys.s2);
391  SumMPI_dv(nstate, X->Phys.Sz);
392 }
BindStruct::Def
struct DefineList Def
Definision of system (Hamiltonian) etc.
Definition: struct.hpp:395
GetSplitBitByModel
int GetSplitBitByModel(const int Nsite, const int iCalcModel, long int *irght, long int *ilft, long int *ihfbit)
function of splitting original bit into right and left spaces.
Definition: bitcalc.cpp:78
list_2_1
long int * list_2_1
Definition: global.cpp:27
list_2_2
long int * list_2_2
Definition: global.cpp:28
PhysList::s2
double * s2
Expectation value of the square of the total S.
Definition: struct.hpp:365
DefineList::Nsite
int Nsite
Number of sites in the INTRA process region.
Definition: struct.hpp:56
X_SpinGC_CisAis
int X_SpinGC_CisAis(long int j, long int is1_spin, long int sigma1)
Compute the grandcanonical spin state with bit mask is1_spin.
Definition: mltplySpinCore.cpp:179
ConvertToList1GeneralSpin
int ConvertToList1GeneralSpin(const long int org_ibit, const long int ihlfbit, long int *_ilist1Comp)
function of converting component to list_1
Definition: bitcalc.cpp:285
BindStruct::Phys
struct PhysList Phys
Physical quantities.
Definition: struct.hpp:398
PhysList::Sz
double * Sz
Expectation value of the Total Sz.
Definition: struct.hpp:361
DefineList::NsiteMPI
int NsiteMPI
Total number of sites, differ from DefineList::Nsite.
Definition: struct.hpp:57
GetOffCompGeneralSpin
int GetOffCompGeneralSpin(const long int org_ibit, const int org_isite, const int org_ispin, const int off_ispin, long int *_ioffComp, const long int *SiteToBit, const long int *Tpow)
function of getting off-diagonal component for general spin
Definition: bitcalc.cpp:243
GetOffComp
int GetOffComp(long int *_list_2_1, long int *_list_2_2, long int _ibit, const long int _irght, const long int _ilft, const long int _ihfbit, long int *_ioffComp)
function of getting off-diagonal component
Definition: bitcalc.cpp:195
myrank
int myrank
Process ID, defined in InitializeMPI()
Definition: global.cpp:73
GetLocal2Sz
int GetLocal2Sz(const int isite, const long int org_bit, const long int *SiteToBit, const long int *Tpow)
get 2sz at a site for general spin
Definition: bitcalc.cpp:448
DefineList::iFlgGeneralSpin
int iFlgGeneralSpin
Flag for the general (Sz/=1/2) spin.
Definition: struct.hpp:86
SumMPI_dv
void SumMPI_dv(int nnorm, double *norm)
MPI wrapper function to obtain sum of Double array across processes.
Definition: wrapperMPI.cpp:238
DefineList::SiteToBit
long int * SiteToBit
[DefineList::NsiteMPI] Similar to DefineList::Tpow. For general spin.
Definition: struct.hpp:94
DefineList::Tpow
long int * Tpow
[2 * DefineList::NsiteMPI] malloc in setmem_def().
Definition: struct.hpp:90
DefineList::iCalcModel
int iCalcModel
Switch for model. 0:Hubbard, 1:Spin, 2:Kondo, 3:HubbardGC, 4:SpinGC, 5:KondoGC, 6:HubbardNConserved.
Definition: struct.hpp:200
BindStruct::Check
struct CheckList Check
Size of the Hilbert space.
Definition: struct.hpp:396
CheckList::sdim
long int sdim
Dimension for Ogata-Lin ???
Definition: struct.hpp:309
list_1
long int * list_1
Definition: global.cpp:25
CheckList::idim_max
long int idim_max
The dimension of the Hilbert space of this process.
Definition: struct.hpp:305
GetBitGeneral
int GetBitGeneral(const int isite, const long int org_bit, const long int *SiteToBit, const long int *Tpow)
get bit at a site for general spin
Definition: bitcalc.cpp:421

◆ totalspin_SpinGC()

void totalspin_SpinGC ( struct BindStruct *  X,
int  nstate,
std::complex< double > **  vec 
)

function of calculating totalspin for spin model in grand canonical ensemble

Parameters
[in,out]Xdata list of calculation parameters
veceigenvector
Version
0.2

add function to treat a calculation of total spin for general spin

Version
0.1
Author
Takahiro Misawa (The University of Tokyo)
Kazuyoshi Yoshimi (The University of Tokyo)

Definition at line 405 of file expec_totalspin.cpp.

References BindStruct::Check, BindStruct::Def, expec_totalspin(), GetBitGeneral(), GetLocal2Sz(), GetOffCompGeneralSpin(), CheckList::idim_max, DefineList::iFlgGeneralSpin, BindStruct::Large, LargeList::mode, myrank, DefineList::Nsite, DefineList::NsiteMPI, BindStruct::Phys, PhysList::s2, DefineList::SiteToBit, SumMPI_dv(), PhysList::Sz, DefineList::Tpow, and X_SpinGC_CisAis().

Referenced by expec_totalspin().

409  {
410  long int j;
411  long int isite1, isite2, tmp_isite1, tmp_isite2;
412  long int is1_up, is2_up;
413  long int iexchg, off, off_2;
414  int num1_up, num2_up, istate;
415  int num1_down, num2_down;
416  int sigma_1, sigma_2;
417  long int ibit1_up, ibit2_up, ibit_tmp, is_up;
418  std::complex<double> spn_z1, spn_z2;
419  long int list_1_j;
420  long int i_max;
421 
422  i_max = X->Check.idim_max;
423  X->Large.mode = M_TOTALS;
424  for (istate = 0; istate < nstate; istate++) {
425  X->Phys.s2[istate] = 0.0;
426  X->Phys.Sz[istate] = 0.0;
427  }
428  if (X->Def.iFlgGeneralSpin == FALSE) {
429  for (isite1 = 1; isite1 <= X->Def.NsiteMPI; isite1++) {
430  if (isite1 > X->Def.Nsite) {
431  is1_up = X->Def.Tpow[isite1 - 1];
432  ibit1_up = myrank & is1_up;
433  num1_up = ibit1_up / is1_up;
434  num1_down = 1 - num1_up;
435  for (j = 1; j <= i_max; j++) {
436  for (istate = 0; istate < nstate; istate++)
437  X->Phys.Sz[istate] += real(conj(vec[j][istate])*vec[j][istate]) * (num1_up - num1_down) / 2.0;
438  }
439  }
440  else {
441  is1_up = X->Def.Tpow[isite1 - 1];
442  for (j = 1; j <= i_max; j++) {
443  list_1_j = j - 1;
444  ibit1_up = list_1_j & is1_up;
445  num1_up = ibit1_up / is1_up;
446  num1_down = 1 - num1_up;
447  for (istate = 0; istate < nstate; istate++)
448  X->Phys.Sz[istate] += real(conj(vec[j][istate])*vec[j][istate]) * (num1_up - num1_down) / 2.0;
449  }
450  }
451  for (isite2 = 1; isite2 <= X->Def.NsiteMPI; isite2++) {
452 
453  if (isite1 > X->Def.Nsite && isite2 > X->Def.Nsite) {
454  is1_up = X->Def.Tpow[isite1 - 1];
455  is2_up = X->Def.Tpow[isite2 - 1];
456  num1_up = X_SpinGC_CisAis((long int)myrank + 1, is1_up, 1);
457  num1_down = 1 - num1_up;
458  num2_up = X_SpinGC_CisAis((long int)myrank + 1, is2_up, 1);
459  num2_down = 1 - num2_up;
460  spn_z2 = (num1_up - num1_down)*(num2_up - num2_down) / 4.0;
461  for (j = 1; j <= i_max; j++) {
462  for (istate = 0; istate < nstate; istate++)
463  X->Phys.s2[istate] += real(conj(vec[j][istate])*vec[j][istate] * spn_z2);
464  }
465  if (isite1 == isite2) {
466  for (j = 1; j <= i_max; j++) {
467  for (istate = 0; istate < nstate; istate++)
468  X->Phys.s2[istate] += real(conj(vec[j][istate])*vec[j][istate]) / 2.0;
469  }
470  }//isite1 = isite2
471  else {//off diagonal
472  //debug spn += X_GC_child_CisAitCiuAiv_spin_MPIdouble(
473  //debug isite1 - 1, 0, 1, isite2 - 1, 1, 0, 1.0, X, nstate, vec, vec) / 2.0;
474  }
475  }
476  else if (isite1 > X->Def.Nsite || isite2 > X->Def.Nsite) {
477  if (isite1 < isite2) {
478  tmp_isite1 = isite1;
479  tmp_isite2 = isite2;
480  }
481  else {
482  tmp_isite1 = isite2;
483  tmp_isite2 = isite1;
484  }
485  is1_up = X->Def.Tpow[tmp_isite1 - 1];
486  is2_up = X->Def.Tpow[tmp_isite2 - 1];
487  num2_up = X_SpinGC_CisAis((long int)myrank + 1, is2_up, 1);
488  num2_down = 1 - num2_up;
489  //diagonal
490  for (j = 1; j <= i_max; j++) {
491  list_1_j = j - 1;
492  ibit1_up = list_1_j & is1_up;
493  num1_up = ibit1_up / is1_up;
494  num1_down = 1 - num1_up;
495  spn_z2 = (num1_up - num1_down)*(num2_up - num2_down);
496  for (istate = 0; istate < nstate; istate++)
497  X->Phys.s2[istate] += real(conj(vec[j][istate])*vec[j][istate] * spn_z2) / 4.0;
498  }
499  if (isite1 < isite2) {
500  //debug spn += X_GC_child_CisAitCiuAiv_spin_MPIsingle(isite1 - 1, 0, 1, isite2 - 1, 1, 0, 1.0, X, nstate, vec, vec) / 2.0;
501  }
502  else {
503  //debug spn += conj(X_GC_child_CisAitCiuAiv_spin_MPIsingle(isite2 - 1, 1, 0, isite1 - 1, 0, 1, 1.0, X, nstate, vec, vec)) / 2.0;
504  }
505  }
506  else {
507  is2_up = X->Def.Tpow[isite2 - 1];
508  is_up = is1_up + is2_up;
509  for (j = 1; j <= i_max; j++) {
510  list_1_j = j - 1;
511  ibit1_up = list_1_j & is1_up;
512  num1_up = ibit1_up / is1_up;
513  num1_down = 1 - num1_up;
514  ibit2_up = list_1_j & is2_up;
515  num2_up = ibit2_up / is2_up;
516  num2_down = 1 - num2_up;
517 
518  spn_z2 = (num1_up - num1_down)*(num2_up - num2_down);
519  for (istate = 0; istate < nstate; istate++)
520  X->Phys.s2[istate] += real(conj(vec[j][istate])*vec[j][istate] * spn_z2) / 4.0;
521 
522  if (isite1 == isite2) {
523  for (istate = 0; istate < nstate; istate++)
524  X->Phys.s2[istate] += real(conj(vec[j][istate])*vec[j][istate]) / 2.0;
525  }
526  else {
527  ibit_tmp = (num1_up) ^ (num2_up);
528  if (ibit_tmp != 0) {
529  iexchg = list_1_j ^ (is_up);
530  off = iexchg + 1;
531  for (istate = 0; istate < nstate; istate++)
532  X->Phys.s2[istate] += real(conj(vec[j][istate])*vec[off][istate]) / 2.0;
533  }
534  }
535  }//j
536  }//else
537  }
538  }
539  }
540  else {//general spin
541  double S1 = 0;
542  double S2 = 0;
543  for (isite1 = 1; isite1 <= X->Def.NsiteMPI; isite1++) {
544  S1 = 0.5*(X->Def.SiteToBit[isite1 - 1] - 1);
545  if (isite1 > X->Def.Nsite) {
546  spn_z1 = 0.5*GetLocal2Sz(isite1, (long int) myrank, X->Def.SiteToBit, X->Def.Tpow);
547  for (j = 1; j <= i_max; j++) {
548  for (istate = 0; istate < nstate; istate++) {
549  X->Phys.s2[istate] += real(conj(vec[j][istate])*vec[j][istate]) * S1*(S1 + 1.0);
550  X->Phys.Sz[istate] += real(conj(vec[j][istate])*vec[j][istate] * spn_z1);
551  }
552  }
553  }
554  else {
555  for (j = 1; j <= i_max; j++) {
556  spn_z1 = 0.5*GetLocal2Sz(isite1, j - 1, X->Def.SiteToBit, X->Def.Tpow);
557  for (istate = 0; istate < nstate; istate++) {
558  X->Phys.s2[istate] += real(conj(vec[j][istate])*vec[j][istate]) * S1*(S1 + 1.0);
559  X->Phys.Sz[istate] += real(conj(vec[j][istate])*vec[j][istate] * spn_z1);
560  }
561  }
562  }
563  for (isite2 = 1; isite2 <= X->Def.NsiteMPI; isite2++) {
564  if (isite1 == isite2) continue;
565  S2 = 0.5*(X->Def.SiteToBit[isite2 - 1] - 1);
566  if (isite1 > X->Def.Nsite && isite2 > X->Def.Nsite) {
567  }
568  else if (isite1 > X->Def.Nsite || isite2 > X->Def.Nsite) {
569  }
570  else { //inner-process
571  for (j = 1; j <= i_max; j++) {
572  spn_z1 = 0.5*GetLocal2Sz(isite1, j - 1, X->Def.SiteToBit, X->Def.Tpow);
573  spn_z2 = 0.5*GetLocal2Sz(isite2, j - 1, X->Def.SiteToBit, X->Def.Tpow);
574  for (istate = 0; istate < nstate; istate++)
575  X->Phys.s2[istate] += real(conj(vec[j][istate])*vec[j][istate] * spn_z1*spn_z2);
576 
577  sigma_1 = GetBitGeneral(isite1, j - 1, X->Def.SiteToBit, X->Def.Tpow);
578  sigma_2 = GetBitGeneral(isite2, j - 1, X->Def.SiteToBit, X->Def.Tpow);
579 
580  ibit_tmp = GetOffCompGeneralSpin(j - 1, isite2, sigma_2, sigma_2 + 1, &off, X->Def.SiteToBit, X->Def.Tpow);
581  if (ibit_tmp != 0) {
582  ibit_tmp = GetOffCompGeneralSpin(off, isite1, sigma_1, sigma_1 - 1, &off_2, X->Def.SiteToBit, X->Def.Tpow);
583  if (ibit_tmp != 0) {
584  for (istate = 0; istate < nstate; istate++)
585  X->Phys.s2[istate] += real(conj(vec[j][istate])*vec[off_2 + 1][istate])
586  * sqrt(S2*(S2 + 1) - real(spn_z2) * (real(spn_z2) + 1))
587  * sqrt(S1*(S1 + 1) - real(spn_z1) * (real(spn_z1) - 1)) / 2.0;
588  }
589  }
590  ibit_tmp = GetOffCompGeneralSpin(j - 1, isite2, sigma_2, sigma_2 - 1, &off, X->Def.SiteToBit, X->Def.Tpow);
591  if (ibit_tmp != 0) {
592  ibit_tmp = GetOffCompGeneralSpin(off, isite1, sigma_1, sigma_1 + 1, &off_2, X->Def.SiteToBit, X->Def.Tpow);
593  if (ibit_tmp != 0) {
594  for (istate = 0; istate < nstate; istate++)
595  X->Phys.s2[istate] += real(conj(vec[j][istate])*vec[off_2 + 1][istate])
596  * sqrt(S2*(S2 + 1) - real(spn_z2) * (real(spn_z2) - 1.0))
597  * sqrt(S1*(S1 + 1) - real(spn_z1) * (real(spn_z1) + 1)) / 2.0;
598  }
599  }
600  }//j
601  }//inner-process
602  }//isite2
603  }//isite1
604  }
605  SumMPI_dv(nstate, X->Phys.s2);
606  SumMPI_dv(nstate, X->Phys.Sz);
607 }
BindStruct::Def
struct DefineList Def
Definision of system (Hamiltonian) etc.
Definition: struct.hpp:395
PhysList::s2
double * s2
Expectation value of the square of the total S.
Definition: struct.hpp:365
DefineList::Nsite
int Nsite
Number of sites in the INTRA process region.
Definition: struct.hpp:56
X_SpinGC_CisAis
int X_SpinGC_CisAis(long int j, long int is1_spin, long int sigma1)
Compute the grandcanonical spin state with bit mask is1_spin.
Definition: mltplySpinCore.cpp:179
BindStruct::Large
struct LargeList Large
Variables for Matrix-Vector product.
Definition: struct.hpp:397
BindStruct::Phys
struct PhysList Phys
Physical quantities.
Definition: struct.hpp:398
LargeList::mode
int mode
multiply or expectation value.
Definition: struct.hpp:331
PhysList::Sz
double * Sz
Expectation value of the Total Sz.
Definition: struct.hpp:361
DefineList::NsiteMPI
int NsiteMPI
Total number of sites, differ from DefineList::Nsite.
Definition: struct.hpp:57
GetOffCompGeneralSpin
int GetOffCompGeneralSpin(const long int org_ibit, const int org_isite, const int org_ispin, const int off_ispin, long int *_ioffComp, const long int *SiteToBit, const long int *Tpow)
function of getting off-diagonal component for general spin
Definition: bitcalc.cpp:243
myrank
int myrank
Process ID, defined in InitializeMPI()
Definition: global.cpp:73
GetLocal2Sz
int GetLocal2Sz(const int isite, const long int org_bit, const long int *SiteToBit, const long int *Tpow)
get 2sz at a site for general spin
Definition: bitcalc.cpp:448
DefineList::iFlgGeneralSpin
int iFlgGeneralSpin
Flag for the general (Sz/=1/2) spin.
Definition: struct.hpp:86
SumMPI_dv
void SumMPI_dv(int nnorm, double *norm)
MPI wrapper function to obtain sum of Double array across processes.
Definition: wrapperMPI.cpp:238
DefineList::SiteToBit
long int * SiteToBit
[DefineList::NsiteMPI] Similar to DefineList::Tpow. For general spin.
Definition: struct.hpp:94
DefineList::Tpow
long int * Tpow
[2 * DefineList::NsiteMPI] malloc in setmem_def().
Definition: struct.hpp:90
BindStruct::Check
struct CheckList Check
Size of the Hilbert space.
Definition: struct.hpp:396
CheckList::idim_max
long int idim_max
The dimension of the Hilbert space of this process.
Definition: struct.hpp:305
GetBitGeneral
int GetBitGeneral(const int isite, const long int org_bit, const long int *SiteToBit, const long int *Tpow)
get bit at a site for general spin
Definition: bitcalc.cpp:421