Changeset 473c2b for pcp/src/perturbed.c

Timestamp:

Apr 22, 2008, 11:52:16 AM (17 years ago)

Author:

Frederik Heber <heber@…>

Children:

60a9f9

Parents:

519b83

Message:

CalculateMagneticSusceptibility(): Now stores PAS values in file (and uses dates in header)

File:

• pcp/src/perturbed.c (modified) (3 diffs)

pcp/src/perturbed.c ¶

@@ -2894 +2894 @@
   double eta, delta_chi, S, A, iso;
   int cross_lookup[4];
-  char filename[256];
-  FILE *ChiFile;
-  time_t seconds;  
-  time(&seconds); // get current time
+
+  if(P->Call.out[NormalOut]) fprintf(stderr,"(%i)Calculating Magnetic Susceptibility \n", P->Par.me);  
 
  // set pointers onto current density
@@ -2958 +2956 @@
   // output tensor to file
   if (P->Par.me == 0) {
-    sprintf(filename, ".chi.L%i.csv", Lev0->LevelNo);
-    OpenFile(P, &ChiFile, filename, "a", P->Call.out[ReadOut]);
+    FILE *ChiFile;
+    char suffixchi[255];
+    time_t seconds;
+      
+    time(&seconds); // get current time
+    sprintf(&suffixchi[0], ".chi.L%i.csv", Lev0->LevelNo);
+    OpenFile(P, &ChiFile, suffixchi, "a", P->Call.out[ReadOut]);
     fprintf(ChiFile,"# magnetic susceptibility tensor chi[01,02,03,10,11,12,20,21,22], seed %i, config %s, run on %s", R->Seed, P->Files.default_path, ctime(&seconds));
-    fprintf(ChiFile,"%lg\t", P->Lat.ECut/(Lat->LevelSizes[0]*Lat->LevelSizes[0]));
+    fprintf(ChiFile,"%lg\t", Lev0->ECut/4.);  // ECut is in Rydberg
     for (in=0;in<NDIM*NDIM;in++)
       fprintf(ChiFile,"%e\t", Chi[in]);
@@ -2998 +3001 @@
     fprintf(stderr,"A          : %e\n", A);
     fprintf(stderr,"==================\n");
+  }
+  // output PAS tensor to file
+  if (P->Par.me == 0) {
+    FILE *ChiFile;
+    char suffixchi[255];
+    time_t seconds;
+      
+    time(&seconds); // get current time
+    sprintf(&suffixchi[0], ".chi_PAS.csv");
+    if (Lev0->LevelNo == Lat->MaxLevel-2) {
+      OpenFile(P, &ChiFile, suffixchi, "w", P->Call.out[ReadOut]);
+      fprintf(ChiFile,"# magnetic susceptibility tensor chi[00,11,22] Principal Axis System, seed %i, config %s, run on %s", R->Seed, P->Files.default_path, ctime(&seconds));
+      fprintf(ChiFile,"# Ecut\tChi_XX\t\tChi_YY\t\tChi_ZZ\tShielding\tanisotropy\tasymmetry\tS\t\tA\n");
+    } else
+      OpenFile(P, &ChiFile, suffixchi, "a", P->Call.out[ReadOut]);
+    fprintf(ChiFile,"%lg\t", Lev0->ECut/4.);  // ECut is in Rydberg
+    for (i=0;i<NDIM;i++)
+      fprintf(ChiFile,"%e\t", gsl_vector_get(eval,i));
+    fprintf(ChiFile,"%lg\t%lg\t%lg\t%lg\t%lg\t\n", iso, delta_chi, eta, S, A);
+    fclose(ChiFile);
   }
   //for(i=0;i<NDIM;i++)