Changeset 986488

Timestamp:

Apr 22, 2008, 12:14:29 PM (17 years ago)

Author:

Frederik Heber <heber@…>

Children:

acd467

Parents:

b924cd

Message:

CalculateChemicalShieldingByReciprocalCurrentDensity(): Lev0->Ecut/4. is the correct cut off per level not LevelSizes*LevelSizes

File:

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

pcp/src/perturbed.c

@@ -3062 +3062 @@
   //const double FFTfactor = 1.;///Lev0->MaxN;
   double eta, delta_sigma, S, A, iso;
-  FILE *SigmaFile;
-  char suffixsigma[255];
   int cross_lookup[4]; // cross lookup table
   const double factorDC = R->FactorDensityC;
   gsl_matrix_complex *H = gsl_matrix_complex_calloc(NDIM,NDIM);
+  FILE *SigmaFile;
+  char suffixsigma[255];
   
   time_t seconds;  
@@ -3160 +3160 @@
     OpenFile(P, &SigmaFile, suffixsigma, "a", P->Call.out[ReadOut]);
     fprintf(SigmaFile,"# chemical shielding tensor sigma_rezi[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(SigmaFile,"%lg\t", P->Lat.ECut/(Lat->LevelSizes[0]*Lat->LevelSizes[0]));
+    fprintf(SigmaFile,"%lg\t", Lev0->ECut/4.);
     for (in=0;in<NDIM;in++)
       for (dex=0;dex<NDIM;dex++)
@@ -3186 +3186 @@
         OpenFile(P, &SigmaFile, suffixsigma, "a", P->Call.out[ReadOut]);
         fprintf(SigmaFile,"# chemical shielding tensor sigma_rezi[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(SigmaFile,"%lg\t", P->Lat.ECut/(Lat->LevelSizes[0]*Lat->LevelSizes[0]));
+        fprintf(SigmaFile,"%lg\t", Lev0->ECut/4.);  // ECut is in Rydberg
         for (in=0;in<NDIM;in++)
           for (dex=0;dex<NDIM;dex++)