Changeset 519b83 for pcp

Timestamp:

Apr 22, 2008, 11:48:46 AM (17 years ago)

Author:

Frederik Heber <heber@…>

Children:

473c2b

Parents:

f91abc

Message:

ShiftGaugeOrigin(): now takes whole vector as second argument (as index is given in the third anyway!)

Location:

pcp/src

Files:

• perturbed.c (modified) (5 diffs)
• perturbed.h (modified) (1 diff)

pcp/src/perturbed.c

@@ -1274 +1274 @@
           sawtooth(Lat,X[index[0]],index[0]) * TempPsiR [i0]
          -sawtooth(Lat,X[index[2]],index[2]) * TempPsi2R[i0];
-//          ShiftGaugeOrigin(P,X[index[0]],index[0]) * TempPsiR [i0]
-//         -ShiftGaugeOrigin(P,X[index[2]],index[2]) * TempPsi2R[i0];
+//          ShiftGaugeOrigin(P,X,index[0]) * TempPsiR [i0]
+//         -ShiftGaugeOrigin(P,X,index[2]) * TempPsi2R[i0];
 //        PsiCR[iS] = (x[index[0]] - Wcentre[index[0]]) * TempPsiR [i0] - (x[index[2]] - Wcentre[index[2]]) * TempPsi2R[i0];
       }
@@ -1403 +1403 @@
 //         Psi2CR[iS] = sawtooth(Lat,X[cross(index_pxr,3)],cross(index_pxr,3)) * TempPsiR[i0]; 
         MinImageConv(Lat,x,Wcentre,X); 
-        PsiCR[iS] = ShiftGaugeOrigin(P,X[cross(index_pxr,1)],cross(index_pxr,1)) * TempPsiR[i0];
-        Psi2CR[iS] = ShiftGaugeOrigin(P,X[cross(index_pxr,3)],cross(index_pxr,3)) * TempPsiR[i0]; 
+        PsiCR[iS] = ShiftGaugeOrigin(P,X,cross(index_pxr,1)) * TempPsiR[i0];
+        Psi2CR[iS] = ShiftGaugeOrigin(P,X,cross(index_pxr,3)) * TempPsiR[i0]; 
       }
   
@@ -1641 +1641 @@
  * the core region inadequately/only moderately well approximated by a plane-wave-pseudo-potential-method.
  * \param *P Problem at hand, containing Lattice and Ions
- * \param r parameter r 
+ * \param r coordinate vector
  * \param index index of the basis vector
  * \return \f$d(r)\f$ 
  * \note Continuous Set of Damped Gauge Transformations according to Keith and Bader 
  */
-inline double ShiftGaugeOrigin(struct Problem *P, double r, const int index)
+inline double ShiftGaugeOrigin(struct Problem *P, double r[NDIM], const int index)
 {
   struct Ions *I = &P->Ion;
   struct Lattice *Lat = &P->Lat;
-  double x, tmp; 
-  int is,ia;
+  double x[NDIM], tmp; 
+  int is,ia, i;
   
   // loop over all ions to calculate the sum
-  x = r;
+  for(i=0;i<NDIM;i++)
+    x[i] = r[i];
   for (is=0; is < I->Max_Types; is++)
-    for (ia=0; ia < I->I[is].Max_IonsOfType; ia++) {
-      tmp = (r - I->I[is].R[NDIM*ia]);
-      x -= tmp*exp(- I->I[is].alpha[ia] * tpow(tmp,4));
-    }
-  
-  return(sawtooth(Lat,x,index));  // still use sawtooth due to the numerical instability around the border region of the cell
+    for (ia=0; ia < I->I[is].Max_IonsOfType; ia++)
+      for(i=0;i<NDIM;i++) {
+        tmp = (r[i] - I->I[is].R[NDIM*ia]);
+        x[i] -= tmp*exp(- I->I[is].alpha[ia] * tpow(tmp,4));
+      }
+  
+  return(sawtooth(Lat,x[index],index));  // still use sawtooth due to the numerical instability around the border region of the cell
 }
 
@@ -2243 +2245 @@
                 for (i=0;i<NDIM;i++) // build gauge-translated r_bar evaluation point
                   r_bar[i] = sawtooth(Lat,X,i);
-//                    ShiftGaugeOrigin(P,truedist(Lat, x[i], Psi->AddData[k].WannierCentre[i], i),i);
+//                    ShiftGaugeOrigin(P,X,i);
                     //truedist(Lat, x[i], Psi->AddData[k].WannierCentre[i], i);
                 factor += Psi1R[i0] * (r_bar[cross_lookup_1[0]] * Psi1R[i0]);
@@ -2264 +2266 @@
                 for (i=0;i<NDIM;i++) // build gauge-translated r_bar evaluation point
                   r_bar[i] = sawtooth(Lat,X[i],i);
-//                    ShiftGaugeOrigin(P,X[i],i);
+//                    ShiftGaugeOrigin(P,X,i);
                     //X[i];
                 Current = Psip0R[i0] * (r_bar[cross_lookup_1[0]] * Psi1R[i0]);

pcp/src/perturbed.h

@@ -42 +42 @@
 void PlotVectorPlane(struct Problem *P, int B_Index, int n_orth);
 void ReadSrcPerturbedPsis(struct Problem *P, enum PsiTypeTag type);
-inline double ShiftGaugeOrigin(struct Problem *P, double r, const int index);
+inline double ShiftGaugeOrigin(struct Problem *P, double r[NDIM], const int index);
 inline double sawtooth(struct Lattice *Lat, const double L, const int index);
 inline void MinImageConv(struct Lattice *Lat, const double R[NDIM], const double r[NDIM], double *result);