Merge branch 'master' into develop

.gitignore

@@ -50,3 +50,6 @@ modules.order
 Module.symvers
 Mkfile.old
 dkms.conf
+
+# Machine-specific Configuration File
+make.sys

src/CMakeLists.txt

@@ -14,7 +14,7 @@ set(SOURCES_StdFace
 include_directories(sfmt)
 add_definitions(-DMEXP=19937)
 
-add_library(StdFace STATIC ChainLattice.c HoneycombLattice.c SquareLattice.c StdFace_main.c StdFace_ModelUtil.c TriangularLattice.c Ladder.c Kagome.c Orthorhombic.c Pyrochlore.c Wannier90.c FCOrtho.c setmemory.c)
+add_library(StdFace STATIC ChainLattice.c HoneycombLattice.c SquareLattice.c StdFace_main.c StdFace_ModelUtil.c TriangularLattice.c Ladder.c Kagome.c Orthorhombic.c Pyrochlore.c Wannier90.c FCOrtho.c setmemory.c export_wannier90.c)
 
 if (UHF)
    add_executable(uhf_dry.out dry.c)

src/FCOrtho.c

@@ -54,13 +54,13 @@ void StdFace_FCOrtho(
   StdFace_PrintVal_d("Llength", &StdI->length[1], StdI->a);
   StdFace_PrintVal_d("Hlength", &StdI->length[2], StdI->a);
   StdFace_PrintVal_d("Wx", &StdI->direct[0][0], 0.0);
-  StdFace_PrintVal_d("Wy", &StdI->direct[0][1], 0.5 * StdI->length[0]);
-  StdFace_PrintVal_d("Wz", &StdI->direct[0][2], 0.5 * StdI->length[0]);
-  StdFace_PrintVal_d("Lx", &StdI->direct[1][0], 0.5 * StdI->length[1]);
+  StdFace_PrintVal_d("Wy", &StdI->direct[0][1], 0.5 * StdI->length[1]);
+  StdFace_PrintVal_d("Wz", &StdI->direct[0][2], 0.5 * StdI->length[2]);
+  StdFace_PrintVal_d("Lx", &StdI->direct[1][0], 0.5 * StdI->length[0]);
   StdFace_PrintVal_d("Ly", &StdI->direct[1][1], 0.0);
-  StdFace_PrintVal_d("Lz", &StdI->direct[1][2], 0.5 * StdI->length[1]);
-  StdFace_PrintVal_d("Hx", &StdI->direct[2][0], 0.5 * StdI->length[2]);
-  StdFace_PrintVal_d("Hy", &StdI->direct[2][1], 0.5 * StdI->length[2]);
+  StdFace_PrintVal_d("Lz", &StdI->direct[1][2], 0.5 * StdI->length[2]);
+  StdFace_PrintVal_d("Hx", &StdI->direct[2][0], 0.5 * StdI->length[0]);
+  StdFace_PrintVal_d("Hy", &StdI->direct[2][1], 0.5 * StdI->length[1]);
   StdFace_PrintVal_d("Hz", &StdI->direct[2][2], 0.0);
 
   StdFace_PrintVal_d("phase0", &StdI->phase[0], 0.0);

src/Orthorhombic.c

@@ -61,7 +61,7 @@ void StdFace_Orthorhombic(
   StdFace_PrintVal_d("Lz", &StdI->direct[1][2], 0.0);
   StdFace_PrintVal_d("Hx", &StdI->direct[2][0], 0.0);
   StdFace_PrintVal_d("Hy", &StdI->direct[2][1], 0.0);
-  StdFace_PrintVal_d("Hz", &StdI->direct[2][2], StdI->length[1]);
+  StdFace_PrintVal_d("Hz", &StdI->direct[2][2], StdI->length[2]);
 
   StdFace_PrintVal_d("phase0", &StdI->phase[0], 0.0);
   StdFace_PrintVal_d("phase1", &StdI->phase[1], 0.0);

src/Pyrochlore.c

@@ -54,13 +54,13 @@ void StdFace_Pyrochlore(
   StdFace_PrintVal_d("Llength", &StdI->length[1], StdI->a);
   StdFace_PrintVal_d("Hlength", &StdI->length[2], StdI->a);
   StdFace_PrintVal_d("Wx", &StdI->direct[0][0], 0.0);
-  StdFace_PrintVal_d("Wy", &StdI->direct[0][1], 0.5 * StdI->length[0]);
-  StdFace_PrintVal_d("Wz", &StdI->direct[0][2], 0.5 * StdI->length[0]);
-  StdFace_PrintVal_d("Lx", &StdI->direct[1][0], 0.5 * StdI->length[1]);
+  StdFace_PrintVal_d("Wy", &StdI->direct[0][1], 0.5 * StdI->length[1]);
+  StdFace_PrintVal_d("Wz", &StdI->direct[0][2], 0.5 * StdI->length[2]);
+  StdFace_PrintVal_d("Lx", &StdI->direct[1][0], 0.5 * StdI->length[0]);
   StdFace_PrintVal_d("Ly", &StdI->direct[1][1], 0.0);
-  StdFace_PrintVal_d("Lz", &StdI->direct[1][2], 0.5 * StdI->length[1]);
-  StdFace_PrintVal_d("Hx", &StdI->direct[2][0], 0.5 * StdI->length[2]);
-  StdFace_PrintVal_d("Hy", &StdI->direct[2][1], 0.5 * StdI->length[2]);
+  StdFace_PrintVal_d("Lz", &StdI->direct[1][2], 0.5 * StdI->length[2]);
+  StdFace_PrintVal_d("Hx", &StdI->direct[2][0], 0.5 * StdI->length[0]);
+  StdFace_PrintVal_d("Hy", &StdI->direct[2][1], 0.5 * StdI->length[1]);
   StdFace_PrintVal_d("Hz", &StdI->direct[2][2], 0.0);
 
   StdFace_PrintVal_d("phase0", &StdI->phase[0], 0.0);

src/StdFace_ModelUtil.c

@@ -943,7 +943,17 @@ void StdFace_PrintXSF(struct StdIntList *StdI) {
   FILE *fp;
   int ii, jj, kk, isite, iCell;
   double vec[3];
-
+  int do_convvec;
+
+  do_convvec = 0;
+  if (strcmp(StdI->lattice, "orthorhombic") == 0
+      || strcmp(StdI->lattice, "face-centeredorthorhombic") == 0
+      || strcmp(StdI->lattice, "fcorthorhombic") == 0
+      || strcmp(StdI->lattice, "fco") == 0
+      || strcmp(StdI->lattice, "pyrochlore") == 0) {
+    do_convvec = 1;
+  }
+
   fp = fopen("lattice.xsf", "w");
   fprintf(fp, "CRYSTAL\n");
   fprintf(fp, "PRIMVEC\n");
@@ -955,6 +965,19 @@ void StdFace_PrintXSF(struct StdIntList *StdI) {
     }
     fprintf(fp, "%15.5f %15.5f %15.5f\n", vec[0], vec[1], vec[2]);
   }
+  if (do_convvec) {
+    fprintf(fp, "CONVVEC\n");
+    for (ii = 0; ii < 3; ++ii) {
+      for (jj = 0; jj < 3; ++jj) {
+        if (ii == jj) {
+          fprintf(fp, "%15.5f ", StdI->length[ii]);
+        } else {
+          fprintf(fp, "%15.5f ", 0.0);
+        }
+      }
+      fprintf(fp, "\n");
+    }
+  }
   fprintf(fp, "PRIMCOORD\n");
   fprintf(fp, "%d 1\n", StdI->NCell * StdI->NsiteUC);
   for (iCell = 0; iCell < StdI->NCell; iCell++) {
@@ -1159,6 +1182,13 @@ void StdFace_InputHopp(
 @brief Print geometry of sites for the pos-process of correlation function
 */
 void StdFace_PrintGeometry(struct StdIntList *StdI) {
+
+#if defined(_UHF)
+  if (strcmp(StdI->calcmode, "uhfk") == 0) {
+    /* suppress output geometry.dat in UHFk mode */
+  } else {
+#endif
+
   FILE *fp;
   int isite, iCell, ii;
 
@@ -1195,6 +1225,11 @@ void StdFace_PrintGeometry(struct StdIntList *StdI) {
   }
   fflush(fp);
   fclose(fp);
+
+#if defined(_UHF)
+  }
+#endif
+
 }/*void StdFace_PrintGeometry()*/
 /**
 @brief Malloc Arrays for interactions

src/StdFace_main.c

@@ -40,6 +40,9 @@ The following lattices are supported:
 #include "StdFace_vals.h"
 #include "StdFace_ModelUtil.h"
 #include <complex.h>
+#if defined(_UHF)
+#include "export_wannier90.h"
+#endif
 
 #if defined(_HPhi)
 /**
@@ -83,7 +86,7 @@ static void PrintCalcMod(struct StdIntList *StdI)
 {
   FILE *fp;
   int iCalcType, iCalcModel, iRestart, iCalcSpec, 
-    iCalcEigenvec, iInitialVecTpye, InputEigenVec, OutputEigenVec,
+    iCalcEigenvec, iInitialVecType, InputEigenVec, OutputEigenVec,
     iInputHam, iOutputHam, iOutputExVec;
   /*
   First, check all parameters and exit if invalid parameters
@@ -155,14 +158,14 @@ static void PrintCalcMod(struct StdIntList *StdI)
     strcpy(StdI->InitialVecType, "c\0");
     fprintf(stdout, "   InitialVecType = c           ######  DEFAULT VALUE IS USED  ######\n");
     if (strcmp(StdI->method, "tpq") == 0 || strcmp(StdI->method, "ctpq") == 0)
-      iInitialVecTpye = -1;
+      iInitialVecType = -1;
     else
-      iInitialVecTpye = 0;
+      iInitialVecType = 0;
   }/*if (strcmp(StdI->InitialVecType, "****") == 0)*/
   else {
     fprintf(stdout, "   InitialVecType = %s\n", StdI->InitialVecType);
-    if (strcmp(StdI->InitialVecType, "c") == 0) iInitialVecTpye = 0;
-    else if (strcmp(StdI->InitialVecType, "r") == 0) iInitialVecTpye = 1;
+    if (strcmp(StdI->InitialVecType, "c") == 0) iInitialVecType = 0;
+    else if (strcmp(StdI->InitialVecType, "r") == 0) iInitialVecType = 1;
     else {
       fprintf(stdout, "\n ERROR ! Restart Mode : %s\n", StdI->Restart);
       StdFace_exit(-1);
@@ -285,7 +288,7 @@ static void PrintCalcMod(struct StdIntList *StdI)
   fprintf(fp, "ReStart %3d\n", iRestart);
   fprintf(fp, "CalcSpec %3d\n", iCalcSpec);
   fprintf(fp, "CalcEigenVec %3d\n", iCalcEigenvec);
-  fprintf(fp, "InitialVecType %3d\n", iInitialVecTpye);
+  fprintf(fp, "InitialVecType %3d\n", iInitialVecType);
   fprintf(fp, "InputEigenVec %3d\n", InputEigenVec);
   fprintf(fp, "OutputEigenVec %3d\n", OutputEigenVec);
   fprintf(fp, "InputHam %3d\n", iInputHam);
@@ -1120,6 +1123,9 @@ static void StdFace_ResetVals(struct StdIntList *StdI) {
   StdI->Hsub = StdI->NaN_i;
   StdI->Lsub = StdI->NaN_i;
   StdI->Wsub = StdI->NaN_i;
+  strcpy(StdI->calcmode, "****\0");
+  strcpy(StdI->fileprefix, "****\0");
+  StdI->export_all = StdI->NaN_i;
 #endif
 }/*static void StdFace_ResetVals*/
 /*
@@ -1606,7 +1612,7 @@ static void Print1Green(struct StdIntList *StdI)
           }/*for (ispin = 0; ispin <= SiMax; ispin++)*/
         }/*for (isite = 0; isite < StdI->nsite; isite++)*/
       }/*if (StdI->ioutputmode == 2)*/
-    }/*if (StdI->ioutputmode != 0)*/
+    }/*for (store = 0; store < 2; store++))*/
 
     fp = fopen("greenone.def", "w");
     fprintf(fp, "===============================\n");
@@ -1899,7 +1905,7 @@ static void CheckModPara(struct StdIntList *StdI)
     StdFace_NotUsed_i("NSPStot", StdI->NSPStot);
   }
 
-  if (StdI->AntiPeriod[0] == 1 || StdI->AntiPeriod[1] == 1 || StdI->AntiPeriod[2] == 2)
+  if (StdI->AntiPeriod[0] == 1 || StdI->AntiPeriod[1] == 1 || StdI->AntiPeriod[2] == 1)
     StdFace_PrintVal_i("NMPTrans", &StdI->NMPTrans, -1);
   else StdFace_PrintVal_i("NMPTrans", &StdI->NMPTrans, 1);
 
@@ -2784,6 +2790,12 @@ void StdFace_main(
     else if (strcmp(keyword, "hsub") == 0) StoreWithCheckDup_i(keyword, value, &StdI->Hsub);
     else if (strcmp(keyword, "lsub") == 0) StoreWithCheckDup_i(keyword, value, &StdI->Lsub);
     else if (strcmp(keyword, "wsub") == 0) StoreWithCheckDup_i(keyword, value, &StdI->Wsub);
+    else if (strcmp(keyword, "eps") == 0) StoreWithCheckDup_i(keyword, value, &StdI->eps);
+    else if (strcmp(keyword, "epsslater") == 0) StoreWithCheckDup_i(keyword, value, &StdI->eps_slater);
+    else if (strcmp(keyword, "mix") == 0) StoreWithCheckDup_d(keyword, value, &StdI->mix);
+    else if (strcmp(keyword, "calcmode") == 0) StoreWithCheckDup_sl(keyword, value, StdI->calcmode);
+    else if (strcmp(keyword, "fileprefix") == 0) StoreWithCheckDup_sl(keyword, value, StdI->fileprefix);
+    else if (strcmp(keyword, "exportall") == 0) StoreWithCheckDup_i(keyword, value, &StdI->export_all);
 #endif
     else {
       fprintf(stdout, "ERROR ! Unsupported Keyword in Standard mode!\n");
@@ -2906,20 +2918,36 @@ void StdFace_main(
   fprintf(stdout, "\n");
   fprintf(stdout, "######  Print Expert input files  ######\n");
   fprintf(stdout, "\n");
+
+#if defined(_HPhi)
   PrintLocSpin(StdI);
   PrintTrans(StdI);
   PrintInteractions(StdI);
   CheckModPara(StdI);
-  PrintModPara(StdI); 
-#if defined(_HPhi)
+  PrintModPara(StdI);
+
   PrintExcitation(StdI);
   if (strcmp(StdI->method, "timeevolution") == 0) PrintPump(StdI);
   PrintCalcMod(StdI);
+
+  CheckOutputMode(StdI);
+  Print1Green(StdI);
+  Print2Green(StdI);
+
+  PrintNamelist(StdI);
+
 #elif defined(_mVMC)
+  PrintLocSpin(StdI);
+  PrintTrans(StdI);
+  PrintInteractions(StdI);
+  CheckModPara(StdI);
+  PrintModPara(StdI);
 
-  if(StdI->lGC == 0 && (StdI->Sz2 == 0 || StdI->Sz2 == StdI->NaN_i)) 
+  if (StdI->lGC == 0 && (StdI->Sz2 == 0 || StdI->Sz2 == StdI->NaN_i)) {
     StdFace_PrintVal_i("ComplexType", &StdI->ComplexType, 0);
-  else StdFace_PrintVal_i("ComplexType", &StdI->ComplexType, 1);
+  } else {
+    StdFace_PrintVal_i("ComplexType", &StdI->ComplexType, 1);
+  }
 
   StdFace_generate_orb(StdI);
   StdFace_Proj(StdI);
@@ -2928,15 +2956,34 @@ void StdFace_main(
     PrintOrbPara(StdI);
   PrintGutzwiller(StdI);
   PrintOrb(StdI);
-#endif
+
   CheckOutputMode(StdI);
   Print1Green(StdI);
-#if defined(_HPhi)
-  Print2Green(StdI);
-#elif defined(_mVMC)
   Print2Green(StdI);
-#endif
+
   PrintNamelist(StdI);
+
+#elif defined(_UHF)
+  if (strcmp(StdI->calcmode, "uhfk") != 0) {  /* UHF */
+
+    PrintLocSpin(StdI);
+    PrintTrans(StdI);
+    PrintInteractions(StdI);
+    CheckModPara(StdI);
+    PrintModPara(StdI);
+
+    CheckOutputMode(StdI);
+    Print1Green(StdI);
+
+    PrintNamelist(StdI);
+
+  } else {  /* UHFk */
+
+    ExportGeometry(StdI);
+    ExportInteraction(StdI);
+
+  }
+#endif
   /*
   Finalize All
   */

src/StdFace_vals.h

@@ -390,6 +390,10 @@ struct StdIntList {
     int NCellsub;/**<@brief Number of cells in a sublattice*/
     int boxsub[3][3];/**<@brief Sublattice*/
     int rboxsub[3][3];/**<@brief Sublattice*/
+
+  char calcmode[256];/**<@brief Calculation Mode: UHF, UHFk */
+  char fileprefix[256];/**<@brief Prefix of output filenames */
+  int export_all;/**<@brief output zero elements in UHFk mode */
 #endif
 
 };