Changeset 0f2c43 for pcp

Timestamp:

Apr 22, 2008, 9:07:27 AM (17 years ago)

Author:

Frederik Heber <heber@…>

Children:

6edeca

Parents:

f72dc1

Message:

CalculateIonLocalForce(): local Pseudopotential and Columbpotential summing split up, counter s removed

nothing really changed, only the summands split up into individual lines. Also, the counting variable s was removed, as it was unnecessary (one may drop the initializing statement from the for(..) statement).

File:

• pcp/src/pseudo.c (modified) (2 diffs)

pcp/src/pseudo.c

@@ -1073 +1073 @@
 void CalculateIonLocalForce(struct Problem *P) 
 {
-  int is,ia,g2,Index,s,i;
+  int is,ia,g2,Index,i;
   double *G;
   struct Lattice *L = &P->Lat;
@@ -1100 +1100 @@
     for (ia=0;ia< I->I[is].Max_IonsOfType; ia++) {
       dsum = &I->FTemp[ia*NDIM];
-      s = 0;
-      if (Lev0->GArray[0].GSq == 0.0)
-                s++;
-      for (g2=s; g2 < Lev0->MaxG; g2++) {
+      g2 = 0;
+      if (fabs(Lev0->GArray[g2].GSq) < MYEPSILON)
+                g2++;
+      for (; g2 < Lev0->MaxG; g2++) {
                 Index = Lev0->GArray[g2].Index;
                 G = Lev0->GArray[g2].G;
-                c_re(cv) = c_re(PP->VCoulombc[g2])*PP->FacGauss[is][g2]+PP->phi_ps_loc[is][g2]*c_re(Dens->DensityCArray[TotalDensity][Index])*R->HGcFactor;
-                c_im(cv) = c_im(PP->VCoulombc[g2])*PP->FacGauss[is][g2]-PP->phi_ps_loc[is][g2]*c_im(Dens->DensityCArray[TotalDensity][Index])*R->HGcFactor;
+        //debug(P,"Lokal Pseudopotential");
+        c_re(cv) =  PP->phi_ps_loc[is][g2]*c_re(Dens->DensityCArray[TotalDensity][Index])*R->HGcFactor;
+        c_im(cv) = -PP->phi_ps_loc[is][g2]*c_im(Dens->DensityCArray[TotalDensity][Index])*R->HGcFactor;
+        //debug(P,"Coulombpotential");
+        c_re(cv) += c_re(PP->VCoulombc[g2])*PP->FacGauss[is][g2];
+                c_im(cv) += c_im(PP->VCoulombc[g2])*PP->FacGauss[is][g2]; 
         if (I->I[is].corecorr == CoreCorrected) {
           // this summand was missing before, is not thoroughly tested