Changeset acd467

Timestamp:

Apr 22, 2008, 12:15:26 PM (17 years ago)

Author:

Frederik Heber <heber@…>

Children:

34b70c

Parents:

986488

Message:

CalculateChemicalShieldingByReciprocalCurrentDensity(): PAS values written to file

File:

• pcp/src/perturbed.c (modified) (1 diff)

pcp/src/perturbed.c

@@ -3227 +3227 @@
         fprintf(stderr,"A          : %e\n", A);
         fprintf(stderr,"==================\n");
+      }
+      if (P->Par.me == 0) {
+        FILE *SigmaFile;
+        char suffixsigma[255];
+        sprintf(&suffixsigma[0], ".sigma_i%i_%s_PAS.csv", ion, I->I[it].Symbol);
+        if (Lev0->LevelNo == Lat->MaxLevel-2) {
+          OpenFile(P, &SigmaFile, suffixsigma, "w", P->Call.out[ReadOut]);
+          fprintf(SigmaFile,"# chemical shielding tensor sigma[00,11,22] Principal Axis System, seed %i, config %s, run on %s", R->Seed, P->Files.default_path, ctime(&seconds));
+          fprintf(SigmaFile,"# Ecut\tSigma_XX\tSigma_YY\tSigma_ZZ\tShielding\tanisotropy\tasymmetry\tS\t\tA\n");
+        } else
+          OpenFile(P, &SigmaFile, suffixsigma, "a", P->Call.out[ReadOut]);
+        fprintf(SigmaFile,"%lg\t", Lev0->ECut/4.);  // ECut is in Rydberg
+        for (i=0;i<NDIM;i++)
+          fprintf(SigmaFile,"%lg\t", gsl_vector_get(eval,i));
+        fprintf(SigmaFile,"%lg\t%lg\t%lg\t%lg\t%lg\t\n", iso, delta_sigma, eta, S, A);
+        fclose(SigmaFile);
       }
     }