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Merge pull request #55 from k-ido/uhf_pairsgn
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Initial state with OrbitalSgn generated by UHF
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@tmisawa
tmisawa authored Oct 1, 2024
2 parents 481333a + 0e332af commit f9f7fb6
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Showing 2 changed files with 53 additions and 17 deletions.
23 changes: 14 additions & 9 deletions src/ComplexUHF/output.c
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Original file line number Diff line number Diff line change
Expand Up @@ -243,7 +243,7 @@ int MakeOrbitalFile(struct BindStruct *X){
}

void OutputAntiParallel_2(struct BindStruct *X,double complex **UHF_Fij,double complex *ParamOrbital,int *CountOrbital){
int i,j,Orbitalidx,isite,jsite;
int i,j,Orbitalidx,Orbitalsgn, isite,jsite;
char fileName[256];
FILE *fp;

Expand All @@ -258,10 +258,11 @@ void OutputAntiParallel_2(struct BindStruct *X,double complex **UHF_Fij,double c
isite = i + 0 * X->Def.Nsite;
jsite = j + 1 * X->Def.Nsite;
Orbitalidx = X->Def.OrbitalIdx[isite][jsite];
Orbitalsgn = X->Def.OrbitalSgn[isite][jsite];
fprintf(fp," %d %d %lf %lf\n",i,j,creal(UHF_Fij[i][j]),cimag(UHF_Fij[i][j]));
//printf(" %d %d %d \n", isite,jsite,Orbitalidx);
if(Orbitalidx != -1) {
ParamOrbital[Orbitalidx] += UHF_Fij[i][j];
ParamOrbital[Orbitalidx] += UHF_Fij[i][j]*Orbitalsgn;
CountOrbital[Orbitalidx] += 1;
//printf(" %d %d %d %lf %lf \n", isite,jsite,Orbitalidx,creal(ParamOrbital[Orbitalidx]),cimag(ParamOrbital[Orbitalidx]));
}
Expand All @@ -280,7 +281,7 @@ void OutputAntiParallel_2(struct BindStruct *X,double complex **UHF_Fij,double c


void OutputAntiParallel(struct BindStruct *X,double complex **UHF_Fij,double complex *ParamOrbital,int *CountOrbital){
int i,j,Orbitalidx,isite,jsite;
int i,j,Orbitalidx,Orbitalsgn,isite,jsite;
char fileName[256];
FILE *fp;

Expand All @@ -295,9 +296,10 @@ void OutputAntiParallel(struct BindStruct *X,double complex **UHF_Fij,double com
isite = i + 0 * X->Def.Nsite;
jsite = j + 1 * X->Def.Nsite;
Orbitalidx = X->Def.OrbitalIdx[isite][jsite];
Orbitalsgn = X->Def.OrbitalSgn[isite][jsite];
fprintf(fp," %d %d %lf %lf\n",i,j,creal(UHF_Fij[isite][jsite]),cimag(UHF_Fij[isite][jsite]));
if(Orbitalidx != -1) {
ParamOrbital[Orbitalidx] += UHF_Fij[isite][jsite];
ParamOrbital[Orbitalidx] += UHF_Fij[isite][jsite]*Orbitalsgn;
CountOrbital[Orbitalidx] += 1;
}
}
Expand All @@ -313,7 +315,7 @@ void OutputAntiParallel(struct BindStruct *X,double complex **UHF_Fij,double com
}

void OutputParallel(struct BindStruct *X,double complex **UHF_Fij,double complex *ParamOrbital,int *CountOrbital){
int i,j,Orbitalidx,isite,jsite,ini,fin,tmp_i;
int i,j,Orbitalidx,Orbitalsgn,isite,jsite,ini,fin,tmp_i;
char fileName[256];
FILE *fp;

Expand All @@ -331,17 +333,19 @@ void OutputParallel(struct BindStruct *X,double complex **UHF_Fij,double complex
isite = i + 0 * X->Def.Nsite;
jsite = j + 0 * X->Def.Nsite;
Orbitalidx = X->Def.OrbitalIdx[isite][jsite];
Orbitalsgn = X->Def.OrbitalSgn[isite][jsite];
fprintf(fp," %d %d %lf %lf\n",isite,jsite,creal(UHF_Fij[isite][jsite]),cimag(UHF_Fij[isite][jsite]));
if(Orbitalidx != -1) {
ParamOrbital[Orbitalidx] += UHF_Fij[isite][jsite];
ParamOrbital[Orbitalidx] += UHF_Fij[isite][jsite]*Orbitalsgn;
CountOrbital[Orbitalidx] += 1;
}
isite = i + 1 * X->Def.Nsite;
jsite = j + 1 * X->Def.Nsite;
Orbitalidx = X->Def.OrbitalIdx[isite][jsite];
Orbitalsgn = X->Def.OrbitalSgn[isite][jsite];
fprintf(fp," %d %d %lf %lf\n",isite,jsite,creal(UHF_Fij[isite][jsite]),cimag(UHF_Fij[isite][jsite]));
if(Orbitalidx != -1) {
ParamOrbital[Orbitalidx] += UHF_Fij[isite][jsite];
ParamOrbital[Orbitalidx] += UHF_Fij[isite][jsite]*Orbitalsgn;
CountOrbital[Orbitalidx] += 1;
}
}//for(j = i+1; j < X->Def.Nsite; j++)
Expand All @@ -361,7 +365,7 @@ void OutputParallel(struct BindStruct *X,double complex **UHF_Fij,double complex
}

void OutputGeneral(struct BindStruct *X,double complex **UHF_Fij,double complex *ParamOrbital,int *CountOrbital){
int i,j,Orbitalidx,isite,jsite,ispin,jspin;
int i,j,Orbitalidx,Orbitalsgn,isite,jsite,ispin,jspin;
char fileName[256];
FILE *fp;
for (i = 0; i < X->Def.NOrbitalIdx; i++) {
Expand All @@ -377,10 +381,11 @@ void OutputGeneral(struct BindStruct *X,double complex **UHF_Fij,double complex
isite = i + ispin * X->Def.Nsite;
jsite = j + jspin * X->Def.Nsite;
Orbitalidx = X->Def.OrbitalIdx[isite][jsite];
Orbitalsgn = X->Def.OrbitalSgn[isite][jsite];
fprintf(fp," %d %d %lf %lf\n",isite,jsite,creal(UHF_Fij[isite][jsite]),cimag(UHF_Fij[isite][jsite]));
if (Orbitalidx != -1) {
// ParamOrbital[Orbitalidx]+=UHF_Fij[isite][jsite];
ParamOrbital[Orbitalidx] += UHF_Fij[isite][jsite];
ParamOrbital[Orbitalidx] += UHF_Fij[isite][jsite]*Orbitalsgn;
CountOrbital[Orbitalidx] += 1;
//printf("debug: Orbitaidx[%d][%d]=%d, UHF_Fij=%lf, %lf \n", isite, jsite, Orbitalidx, creal(UHF_Fij[isite][jsite]), cimag(UHF_Fij[isite][jsite]));
//printf("debug: Orbitaidx[%d][%d]=%d, ParamOrbital_Fij=%lf, %lf \n", isite, jsite, Orbitalidx, creal(ParamOrbital[Orbitalidx]), cimag(ParamOrbital[Orbitalidx]));
Expand Down
47 changes: 39 additions & 8 deletions src/ComplexUHF/readdef.c
View file
Original file line number Diff line number Diff line change
Expand Up @@ -400,8 +400,9 @@ int ReadDefFileIdxPara(
int iKWidx = 0;
int i, j;
int spn_i, spn_j, all_i, all_j;
int fij;
int idx, Orbitalidx;//, Orbitalsgn;
int fij, fijsgn;
int ndata;
int idx, Orbitalidx, Orbitalsgn;
int x0, x1, x2, x3;
int info, i_spin, j_spin;
double dReValue;
Expand All @@ -415,13 +416,15 @@ int ReadDefFileIdxPara(
for (i = 0; i < X->Nsite; i++) {
for (j = 0; j < X->Nsite; j++) {
X->OrbitalIdx[i][j] = -1;
X->OrbitalSgn[i][j] = 0;
}
}
}
else{
for (i = 0; i < X->Nsite*2; i++) {
for (j = 0; j < X->Nsite*2; j++) {
X->OrbitalIdx[i][j] = -1;
X->OrbitalSgn[i][j] = 0;
}
}
}
Expand Down Expand Up @@ -597,11 +600,17 @@ int ReadDefFileIdxPara(
idx = 0;
if(X->iFlgOrbitalGeneral==0) {
while( fgets(ctmp2, sizeof(ctmp2)/sizeof(char), fp) != NULL){
sscanf(ctmp2, "%d %d %d\n",
ndata = sscanf(ctmp2, "%d %d %d %d\n",
&i,
&j,
&Orbitalidx);
&Orbitalidx,
&Orbitalsgn);
//printf("Debug: %d %d %d %d %d\n", ndata, i, j, Orbitalidx, Orbitalsgn);
X->OrbitalIdx[i+X->Nsite*0][j+X->Nsite*1]=Orbitalidx;
if (ndata == 3){ //sgn does not exist in input file
Orbitalsgn = 1;
}
X->OrbitalSgn[i+X->Nsite*0][j+X->Nsite*1]=Orbitalsgn;
if(CheckPairSite(i, j, X->Nsite) != 0){
fprintf(stderr, "Error: Site index is incorrect. \n");
info=1;
Expand All @@ -614,20 +623,28 @@ int ReadDefFileIdxPara(
info=ReadDefFileError(defname);
}
}else{//general orbital
while( fscanf(fp, "%d %d %d\n", &i, &j, &fij) != EOF){
//while( fscanf(fp, "%d %d %d %d\n", &i, &j, &fij, &fijsgn) != EOF){
while( fgets(ctmp2, sizeof(ctmp2)/sizeof(char), fp) != NULL){
ndata = sscanf(ctmp2, "%d %d %d %d\n", &i, &j, &fij, &fijsgn);
spn_i = 0;
spn_j = 1;
all_i = i+spn_i*X->Nsite; //fsz
all_j = j+spn_j*X->Nsite; //fsz
if (ndata == 3){ //sgn does not exist in input file
fijsgn = 1;
}
//printf("Debug: %d %d %d %d %d\n", ndata, i, j, fij, fijsgn);
if(CheckPairSite(i, j, X->Nsite) != 0){
fprintf(stderr, "Error: Site index is incorrect. \n");
info=1;
break;
}
idx++;
X->OrbitalIdx[all_i][all_j]=fij;
X->OrbitalSgn[all_i][all_j]=fijsgn;
// Note F_{IJ}=-F_{JI}
X->OrbitalIdx[all_j][all_i]=fij;
X->OrbitalSgn[all_j][all_i]=-fijsgn;
if(idx==(X->Nsite*X->Nsite)) break;
}
}
Expand All @@ -637,8 +654,14 @@ int ReadDefFileIdxPara(
/*orbitalidxt.def------------------------------------*/
idx = 0;
int fij_org;
while (fscanf(fp, "%d %d %d\n", &i, &j, &fij_org) != EOF) {
//while (fscanf(fp, "%d %d %d %d\n", &i, &j, &fij_org, &fijsgn) != EOF) {
while( fgets(ctmp2, sizeof(ctmp2)/sizeof(char), fp) != NULL){
ndata = sscanf(ctmp2, "%d %d %d %d\n", &i, &j, &fij_org, &fijsgn);
//fprintf(stdout, "Debug: test-1 %d %d %d %d\n", i, j, fij, idx0);
if (ndata == 3){ //sgn does not exist in input file
fijsgn = 1;
}
//printf("Debug: %d %d %d %d %d\n", ndata, i, j, fij_org, fijsgn);
for (spn_i = 0; spn_i < 2; spn_i++) {
all_i = i + spn_i * X->Nsite; //fsz
all_j = j + spn_i * X->Nsite; //fsz
Expand All @@ -650,7 +673,9 @@ int ReadDefFileIdxPara(
idx++;
fij = X->NOrbitalAP + 2 * fij_org + spn_i;
X->OrbitalIdx[all_i][all_j] = fij;
X->OrbitalSgn[all_i][all_j] = fijsgn;
X->OrbitalIdx[all_j][all_i] = fij;
X->OrbitalSgn[all_j][all_i] = -fijsgn;
}
if (idx == (X->Nsite * (X->Nsite - 1))) {
break;
Expand All @@ -665,13 +690,19 @@ int ReadDefFileIdxPara(
idx = 0;
while (fgets(ctmp2, sizeof(ctmp2) / sizeof(char), fp) != NULL) {
//TODO: Replace for spin dependent
sscanf(ctmp2, "%d %d %d %d %d\n",
ndata = sscanf(ctmp2, "%d %d %d %d %d %d\n",
&i,
&i_spin,
&j,
&j_spin,
&Orbitalidx);
&Orbitalidx,
&Orbitalsgn);
if (ndata == 5){ //sgn does not exist in input file
Orbitalsgn = 1;
}
//printf("Debug: %d %d %d %d %d %d %d\n", ndata, i, i_spin, j, j_spin, Orbitalidx, Orbitalsgn);
(X->OrbitalIdx[i + X->Nsite * i_spin][j + X->Nsite * j_spin]) = Orbitalidx;
(X->OrbitalSgn[i + X->Nsite * i_spin][j + X->Nsite * j_spin]) = Orbitalsgn;
idx++;
if (idx == X->Nsite * (2 * X->Nsite - 1)) break;
}
Expand Down

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