Setup a Hamiltonian for the Pyrochlore structure.
(4) Compute the upper limit of the number of Transfer & Interaction and malloc them.
37 int isite, jsite, isiteUC, ntransMax, nintrMax;
38 int iL, iW, iH, kCell;
40 double complex Cphase;
46 fp = fopen(
"lattice.xsf",
"w");
50 fprintf(stdout,
" @ Lattice Size & Shape\n\n");
71 StdI->
tau[0][0] = 0.0; StdI->
tau[0][1] = 0.0; ; StdI->
tau[0][2] = 0.0;
72 StdI->
tau[1][0] = 0.5; StdI->
tau[1][1] = 0.0; ; StdI->
tau[1][2] = 0.0;
73 StdI->
tau[2][0] = 0.0; StdI->
tau[2][1] = 0.5; ; StdI->
tau[2][2] = 0.0;
74 StdI->
tau[3][0] = 0.0; StdI->
tau[3][1] = 0.0; ; StdI->
tau[3][2] = 0.5;
78 fprintf(stdout,
"\n @ Hamiltonian \n\n");
83 if (strcmp(StdI->
model,
"spin") == 0 ) {
135 if (strcmp(StdI->
model,
"hubbard") == 0 ) {
145 fprintf(stdout,
"\n @ Numerical conditions\n\n");
151 if (strcmp(StdI->
model,
"kondo") == 0 ) StdI->
nsite *= 2;
154 if(strcmp(StdI->
model,
"spin") == 0 )
156 else if(strcmp(StdI->
model,
"hubbard") == 0 )
159 for (iL = 0; iL < StdI->
nsite / 2; iL++) {
166 if (strcmp(StdI->
model,
"spin") == 0 ) {
167 ntransMax = StdI->
nsite * (StdI->
S2 + 1 + 2 * StdI->
S2);
169 * (3 * StdI->
S2 + 1) * (3 * StdI->
S2 + 1);
172 ntransMax = StdI->
NCell * 2 * (2 * StdI->
NsiteUC + 24 + 0 + 0);
173 nintrMax = StdI->
NCell * (StdI->
NsiteUC + 4 * (12 + 0 + 0));
175 if (strcmp(StdI->
model,
"kondo") == 0) {
176 ntransMax += StdI->
nsite / 2 * (StdI->
S2 + 1 + 2 * StdI->
S2);
177 nintrMax += StdI->
nsite / 2 * (3 * StdI->
S2 + 1) * (3 * StdI->
S2 + 1);
185 for (kCell = 0; kCell < StdI->
NCell; kCell++){
187 iW = StdI->
Cell[kCell][0];
188 iL = StdI->
Cell[kCell][1];
189 iH = StdI->
Cell[kCell][2];
194 if (strcmp(StdI->
model,
"kondo") == 0) isite += StdI->
nsite / 2;
196 if (strcmp(StdI->
model,
"spin") == 0) {
197 for (isiteUC = 0; isiteUC < StdI->
NsiteUC; isiteUC++) {
203 for (isiteUC = 0; isiteUC < StdI->
NsiteUC; isiteUC++) {
207 if (strcmp(StdI->
model,
"kondo") == 0) {
209 for (isiteUC = 0; isiteUC < StdI->
NsiteUC; isiteUC++) {
218 StdFace_FindSite(StdI, iW, iL, iH, 0, 0, 0, 0, 1, &isite, &jsite, &Cphase, dR);
220 if (strcmp(StdI->
model,
"spin") == 0 ) {
230 StdFace_FindSite(StdI, iW, iL, iH, 0, 0, 0, 0, 2, &isite, &jsite, &Cphase, dR);
232 if (strcmp(StdI->
model,
"spin") == 0) {
242 StdFace_FindSite(StdI, iW, iL, iH, 0, 0, 0, 0, 3, &isite, &jsite, &Cphase, dR);
244 if (strcmp(StdI->
model,
"spin") == 0) {
254 StdFace_FindSite(StdI, iW, iL, iH, 0, 0, 0, 2, 3, &isite, &jsite, &Cphase, dR);
256 if (strcmp(StdI->
model,
"spin") == 0) {
266 StdFace_FindSite(StdI, iW, iL, iH, 0, 0, 0, 3, 1, &isite, &jsite, &Cphase, dR);
268 if (strcmp(StdI->
model,
"spin") == 0) {
278 StdFace_FindSite(StdI, iW, iL, iH, 0, 0, 0, 1, 2, &isite, &jsite, &Cphase, dR);
280 if (strcmp(StdI->
model,
"spin") == 0) {
290 StdFace_FindSite(StdI, iW, iL, iH, 1, 0, 0, 1, 0, &isite, &jsite, &Cphase, dR);
292 if (strcmp(StdI->
model,
"spin") == 0) {
302 StdFace_FindSite(StdI, iW, iL, iH, 0, 1, 0, 2, 0, &isite, &jsite, &Cphase, dR);
304 if (strcmp(StdI->
model,
"spin") == 0) {
314 StdFace_FindSite(StdI, iW, iL, iH, 0, 0, 1, 3, 0, &isite, &jsite, &Cphase, dR);
316 if (strcmp(StdI->
model,
"spin") == 0) {
326 StdFace_FindSite(StdI, iW, iL, iH, 0, -1, 1, 3, 2, &isite, &jsite, &Cphase, dR);
328 if (strcmp(StdI->
model,
"spin") == 0) {
338 StdFace_FindSite(StdI, iW, iL, iH, 1, 0, -1, 1, 3, &isite, &jsite, &Cphase, dR);
340 if (strcmp(StdI->
model,
"spin") == 0) {
350 StdFace_FindSite(StdI, iW, iL, iH, -1, 1, 0, 2, 1, &isite, &jsite, &Cphase, dR);
352 if (strcmp(StdI->
model,
"spin") == 0) {
void StdFace_PrintVal_i(char *valname, int *val, int val0)
Print a valiable (integer) read from the input file if it is not specified in the input file (=214748...
double V2
Anisotropic Coulomb potential (1st), input parameter.
double complex t2p
Anisotropic hopping (2nd), input parameter.
double J[3][3]
Isotropic, diagonal/off-diagonal spin coupling (1st Near.), input parameter Jx, Jy, Jz, Jxy, etc.
void StdFace_GeneralJ(struct StdIntList *StdI, double J[3][3], int Si2, int Sj2, int isite, int jsite)
Treat J as a 3*3 matrix [(6S + 1)*(6S' + 1) interactions].
void StdFace_HubbardLocal(struct StdIntList *StdI, double mu0, double h0, double Gamma0, double U0, int isite)
Add intra-Coulomb, magnetic field, chemical potential for the itenerant electron. ...
double D[3][3]
Coefficient for input parameter D. Only D[2][2] is used.
double J1p[3][3]
Isotropic, diagonal/off-diagonal spin coupling (2nd Near.), input parameter J1'x, J1'y...
void StdFace_PrintGeometry(struct StdIntList *StdI)
Print geometry of sites for the pos-process of correlation function.
double J1[3][3]
Isotropic, diagonal/off-diagonal spin coupling (1st Near.), input parameter J1x, J1y, J1z, J1xy, etc. or set in StdFace_InputSpinNN().
double J2p[3][3]
Isotropic, diagonal/off-diagonal spin coupling (2nd Near.), input parameter J2'x, J2'y...
void StdFace_Hopping(struct StdIntList *StdI, double complex trans0, int isite, int jsite, double *dR)
Add Hopping for the both spin.
double complex t
Nearest-neighbor hopping, input parameter.
void StdFace_MallocInteractions(struct StdIntList *StdI, int ntransMax, int nintrMax)
Malloc Arrays for interactions.
double JAll
Isotropic, diagonal spin coupling (1st Near.), input parameter J.
int S2
Total spin |S| of a local spin, input from file.
int NsiteUC
Number of sites in the unit cell. Defined in the beginning of each lattice function.
double J1All
Anisotropic, diagonal spin coupling (1nd Near), input parameter J1.
void StdFace_InputCoulombV(struct StdIntList *StdI, double *V0, char *V0name)
Input off-site Coulomb interaction from the input file, if it is not specified, use the default value...
void StdFace_InputHopp(struct StdIntList *StdI, double complex *t0, char *t0name)
Input hopping integral from the input file, if it is not specified, use the default value(0 or the is...
double V0p
Anisotropic Coulomb potential (2nd), input parameter.
void StdFace_InitSite(struct StdIntList *StdI, FILE *fp, int dim)
Initialize the super-cell where simulation is performed.
double V2p
Anisotropic Coulomb potential (2nd), input parameter.
double complex tpp
3rd-nearest hopping, input parameter
char model[256]
Name of model, input parameter.
void StdFace_NotUsed_J(char *valname, double JAll, double J[3][3])
Stop HPhi if variables (real) not used is specified in the input file (!=NaN).
double Gamma
Transvars magnetic field, input parameter.
double JppAll
Isotropic, diagonal spin coupling (3rd Near), input parameter J''.
double V1
Anisotropic Coulomb potential (1st), input parameter.
double J0All
Anisotropic, diagonal spin coupling (1nd Near), input parameter J0.
double J0[3][3]
Isotropic, diagonal/off-diagonal spin coupling (1st Near.), input parameter J0x, J0y, J0z, J0xy, etc. or set in StdFace_InputSpinNN().
double U
On-site Coulomb potential, input parameter.
double complex t0p
Anisotropic hopping (2nd), input parameter.
int ** Cell
[StdIntList][3] The cell position in the fractional coordinate. Malloc and Set in StdFace_InitSite()...
double phase[3]
Boundary phase, input parameter phase0, etc.
double J0pAll
Anisotropic, diagonal spin coupling (2nd Near), input parameter J0'.
double length[3]
Anisotropic lattice constant, input parameter wlength, llength, hlength.
int * locspinflag
[StdIntList::nsite] LocSpin in Expert mode, malloc and set in each lattice file.
double complex tp
2nd-nearest hopping, input parameter
double Jpp[3][3]
Isotropic, diagonal/off-diagonal spin coupling (3rd Near.), input parameter J''x, J''y...
double complex t1
Anisotropic hopping (1st), input parameter.
double V
Off-site Coulomb potential (1st), input parameter.
double complex t0
Anisotropic hopping (1st), input parameter.
double direct[3][3]
The unit direct lattice vector. Set in StdFace_InitSite().
void StdFace_MagField(struct StdIntList *StdI, int S2, double h, double Gamma, int isite)
Add longitudinal and transvars magnetic field to the list.
void StdFace_NotUsed_d(char *valname, double val)
Stop HPhi if a variable (real) not used is specified in the input file (!=NaN).
double V0
Anisotropic Coulomb potential (1st), input parameter.
void StdFace_Coulomb(struct StdIntList *StdI, double V, int isite, int jsite)
Add onsite/offsite Coulomb term to the list StdIntList::Cinter and StdIntList::CinterIndx, and increase the number of them (StdIntList::NCinter).
void StdFace_InputSpin(struct StdIntList *StdI, double Jp[3][3], double JpAll, char *Jpname)
Input spin-spin interaction other than nearest-neighbor.
double complex t1p
Anisotropic hopping (2nd), input parameter.
double complex t2
Anisotropic hopping (1st), input parameter.
double mu
Chemical potential, input parameter.
void StdFace_PrintVal_d(char *valname, double *val, double val0)
Print a valiable (real) read from the input file if it is not specified in the input file (=NaN)...
void StdFace_InputSpinNN(struct StdIntList *StdI, double J0[3][3], double J0All, char *J0name)
Input nearest-neighbor spin-spin interaction.
int NCell
The number of the unit cell in the super-cell (determinant of StdIntList::box). Set in StdFace_InitSi...
double Vp
Off-site Coulomb potential (2nd), input parameter.
double J1pAll
Anisotropic, diagonal spin coupling (2nd Near), input parameter J1'.
void StdFace_NotUsed_c(char *valname, double complex val)
Stop HPhi if a variable (complex) not used is specified in the input file (!=NaN).
int nsite
Number of sites, set in the each lattice file.
double J2All
Anisotropic, diagonal spin coupling (1nd Near), input parameter J2.
void StdFace_NotUsed_i(char *valname, int val)
Stop HPhi if a variable (integer) not used is specified in the input file (!=2147483647, the upper limt of Int).
void StdFace_PrintXSF(struct StdIntList *StdI)
Print lattice.xsf (XCrysDen format)
double h
Longitudinal magnetic field, input parameter.
double a
The lattice constant. Input parameter.
void StdFace_FindSite(struct StdIntList *StdI, int iW, int iL, int iH, int diW, int diL, int diH, int isiteUC, int jsiteUC, int *isite, int *jsite, double complex *Cphase, double *dR)
Find the index of transfer and interaction.
double J2[3][3]
Isotropic, diagonal/off-diagonal spin coupling (1st Near.), input parameter J2x, J2y, J2z, J2xy, etc. or set in StdFace_InputSpinNN().
double J2pAll
Anisotropic, diagonal spin coupling (2nd Near), input parameter J2'.
double ** tau
Cell-internal site position in the fractional coordinate. Defined in the beginning of each lattice fu...
double J0p[3][3]
Isotropic, diagonal/off-diagonal spin coupling (2nd Near.), input parameter J0'x, J0'y...
double V1p
Anisotropic Coulomb potential (2nd), input parameter.
double K
4-spin term. Not used.