Changeset 60a9f9 for pcp/src

Timestamp:

Apr 22, 2008, 11:55:03 AM (17 years ago)

Author:

Frederik Heber <heber@…>

Children:

b924cd

Parents:

473c2b

Message:

CalculateChemicalShieldingByReciprocalCurrentDensity(): N is now pointer, not array and a few comments changed

File:

• pcp/src/perturbed.c (modified) (5 diffs)

pcp/src/perturbed.c

@@ -3060 +3060 @@
   double x[2][NDIM];
   int it, ion, in, dex, g, Index, i;
+  int *N = Lev0->Plan0.plan->N;
   //const double FFTfactor = 1.;///Lev0->MaxN;
   int n[2][NDIM];
@@ -3066 +3067 @@
   char suffixsigma[255];
   const int myPE = P->Par.me_comm_ST_Psi;
-  int N[NDIM];
   int cross_lookup[4]; // cross lookup table
-  N[0] = Lev0->Plan0.plan->N[0];
-  N[1] = Lev0->Plan0.plan->N[1];
-  N[2] = Lev0->Plan0.plan->N[2];
   const int N0 = Lev0->Plan0.plan->local_nx;
   const double factorDC = R->FactorDensityC;
@@ -3077 +3074 @@
   time_t seconds;  
   time(&seconds); // get current time
+
+  if(P->Call.out[NormalOut]) fprintf(stderr,"(%i)Calculating Chemical Shielding\n", P->Par.me);
 
   // inverse Fourier transform current densities
@@ -3130 +3129 @@
           sigma_imag[in+dex*NDIM][Index].im  = GArray[g].G[cross_lookup[0]] * ( CurrentDensityC[dex*NDIM+cross_lookup[1]][Index].re)/GArray[g].GSq;//*FFTfactor;
           sigma_imag[in+dex*NDIM][Index].im -= GArray[g].G[cross_lookup[2]] * ( CurrentDensityC[dex*NDIM+cross_lookup[3]][Index].re)/GArray[g].GSq;//*FFTfactor;
-        } else {  // G=0-component stems from magnetic susceptibility
+        } else {  // divergent G=0-component stems from magnetic susceptibility
           sigma_imag[in+dex*NDIM][GArray[g].Index].re = 2./3.*I->I[0].chi[in+dex*NDIM];//-4.*M_PI*(0.5*I->I[0].chi[0+0*NDIM]+0.5*I->I[0].chi[1+1*NDIM]+2./3.*I->I[0].chi[2+2*NDIM]);
         }
@@ -3252 +3251 @@
         fprintf(stderr,"A          : %e\n", A);
         fprintf(stderr,"==================\n");
-        
       }
     }