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Fix Standard-mode parameter checks and latent bugs in the C generator #62

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Fix Standard-mode parameter checks and latent bugs in the C generator #62

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5645bb4
fix: initialize tUJ/tUJindx to NULL to prevent free of uninitialised …
aoymt Apr 27, 2026
115e605
fix: error-guard missing _ur.dat for spin model in StdFace_Wannier90
aoymt Apr 27, 2026
e52627d
fix: check tpp (not tp) for the unused t'' parameter in TriangularLat…
aoymt Jul 19, 2026
aca0821
fix: drop duplicated mislabeled t0 check on StdI->t in Kagome
aoymt Jul 19, 2026
e6d897d
fix: drop re-print of the already-consumed V' fallback in Square/Hone…
aoymt Jul 19, 2026
74bd911
fix: brace the cutoff_*Vec parameter loops in Wannier90
aoymt Jul 19, 2026
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1 change: 0 additions & 1 deletion src/HoneycombLattice.c
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Original file line number Diff line number Diff line change
Expand Up @@ -156,7 +156,6 @@ void StdFace_Honeycomb(struct StdIntList *StdI)
StdFace_InputCoulombV(StdI->Vpp, &StdI->V0pp, "V0''");
StdFace_InputCoulombV(StdI->Vpp, &StdI->V1pp, "V1''");
StdFace_InputCoulombV(StdI->Vpp, &StdI->V2pp, "V2''");
StdFace_PrintVal_d("V'", &StdI->Vp, 0.0);
/**/
StdFace_NotUsed_J("J0", StdI->J0All, StdI->J0);
StdFace_NotUsed_J("J1", StdI->J1All, StdI->J1);
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1 change: 0 additions & 1 deletion src/Kagome.c
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Expand Up @@ -109,7 +109,6 @@ void StdFace_Kagome(
StdFace_NotUsed_d("mu", StdI->mu);
StdFace_NotUsed_d("U", StdI->U);
StdFace_NotUsed_c("t", StdI->t);
StdFace_NotUsed_c("t0", StdI->t);
StdFace_NotUsed_c("t0", StdI->t0);
StdFace_NotUsed_c("t1", StdI->t1);
StdFace_NotUsed_c("t2", StdI->t2);
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1 change: 0 additions & 1 deletion src/SquareLattice.c
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Expand Up @@ -131,7 +131,6 @@ void StdFace_Tetragonal(struct StdIntList *StdI)
StdFace_InputCoulombV(StdI->Vp, &StdI->V1p, "V1'");
StdFace_InputCoulombV(StdI->Vpp, &StdI->V0pp, "V0''");
StdFace_InputCoulombV(StdI->Vpp, &StdI->V1pp, "V1''");
StdFace_PrintVal_d("V'", &StdI->Vp, 0.0);
/**/
StdFace_NotUsed_J("J0", StdI->J0All, StdI->J0);
StdFace_NotUsed_J("J1", StdI->J1All, StdI->J1);
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2 changes: 1 addition & 1 deletion src/TriangularLattice.c
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Expand Up @@ -105,7 +105,7 @@ void StdFace_Triangular(struct StdIntList *StdI)
StdFace_NotUsed_c("t0'", StdI->t0p);
StdFace_NotUsed_c("t1'", StdI->t1p);
StdFace_NotUsed_c("t2'", StdI->t2p);
StdFace_NotUsed_c("t''", StdI->tp);
StdFace_NotUsed_c("t''", StdI->tpp);
StdFace_NotUsed_c("t0''", StdI->t0pp);
StdFace_NotUsed_c("t1''", StdI->t1pp);
StdFace_NotUsed_c("t2''", StdI->t2pp);
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24 changes: 18 additions & 6 deletions src/Wannier90.c
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Expand Up @@ -696,6 +696,10 @@ void StdFace_Wannier90(
}
tUJ = (double complex **)malloc(sizeof(double complex*) * 3);
tUJindx = (int ***)malloc(sizeof(int**) * 3);
for (ii = 0; ii < 3; ii++) {
tUJ[ii] = NULL;
tUJindx[ii] = NULL;
}

/*
Read Hopping
Expand All @@ -709,9 +713,10 @@ void StdFace_Wannier90(

for(i = 0; i <3 ; i++) {
for(j = 0; j <3 ; j++) {
if (StdI->box[i][j] != StdI->NaN_i)
if (StdI->box[i][j] != StdI->NaN_i) {
sprintf(tempwords, "cutoff_tVec[%d][%d]", i, j);
StdFace_PrintVal_d(tempwords, &StdI->cutoff_tVec[i][j], ((double)(StdI->box[i][j]) * 0.5));
}
}
}

Expand All @@ -730,9 +735,10 @@ void StdFace_Wannier90(
StdFace_PrintVal_i("cutoff_UR[2]", &StdI->cutoff_UR[2], 0);
for(i = 0; i <3 ; i++) {
for(j = 0; j <3 ; j++) {
if (StdI->box[i][j] != StdI->NaN_i)
if (StdI->box[i][j] != StdI->NaN_i) {
sprintf(tempwords, "cutoff_UVec[%d][%d]", i, j);
StdFace_PrintVal_d(tempwords, &StdI->cutoff_UVec[i][j], ((double)(StdI->box[i][j]) * 0.5));
StdFace_PrintVal_d(tempwords, &StdI->cutoff_UVec[i][j], ((double)(StdI->box[i][j]) * 0.5));
}
}
}

Expand All @@ -751,9 +757,10 @@ void StdFace_Wannier90(
StdFace_PrintVal_i("cutoff_JR[2]", &StdI->cutoff_JR[2], 0);
for(i = 0; i <3 ; i++) {
for(j = 0; j <3 ; j++) {
if (StdI->box[i][j] != StdI->NaN_i)
if (StdI->box[i][j] != StdI->NaN_i) {
sprintf(tempwords, "cutoff_JVec[%d][%d]", i, j);
StdFace_PrintVal_d(tempwords, &StdI->cutoff_JVec[i][j], ((double)(StdI->box[i][j]) * 0.5));
StdFace_PrintVal_d(tempwords, &StdI->cutoff_JVec[i][j], ((double)(StdI->box[i][j]) * 0.5));
}
}
}

Expand Down Expand Up @@ -821,10 +828,15 @@ void StdFace_Wannier90(
(4.5) For spin system, compute super exchange interaction.
*/
if (strcmp(StdI->model, "spin") == 0) {
if (NtUJ[1] == 0) {
fprintf(stderr, "\n Error: _ur.dat is required for the spin model.\n");
fprintf(stderr, " On-site U values are needed to compute superexchange J = 4t^2/U.\n\n");
StdFace_exit(-1);
}
Uspin = (double *)malloc(sizeof(double) * StdI->NsiteUC);
for (it = 0; it < NtUJ[1]; it++)
if (tUJindx[1][it][0] == 0 && tUJindx[1][it][1] == 0 && tUJindx[1][it][2] == 0
&& tUJindx[1][it][3] == tUJindx[1][it][4])
&& tUJindx[1][it][3] == tUJindx[1][it][4])
Uspin[tUJindx[1][it][3]] = creal(tUJ[1][it]);
}/*if (strcmp(StdI->model, "spin") == 0)*/
/**@brief
Expand Down
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