Changeset f5586e for pcp/src/wannier.c

Timestamp:

Apr 22, 2008, 8:43:24 AM (17 years ago)

Author:

Frederik Heber <heber@…>

Children:

90c027

Parents:

cc46b0

Message:

RealBasisQ[] removed

RealBasisQ[] is again replaced by sqrt(RealBasisSQ[]) as we are going to switch to a pure matrix transformation for calculating whether points are still within the periodic cell and so forth instead of "hoping" the simulation box is rectangular.

File:

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

pcp/src/wannier.c ¶

@@ -1059 +1059 @@
       // calculate Wannier Centre
       for (j=0;j<NDIM;j++) {
-        WannierCentre[i][j] = Lat->RealBasisQ[j]/(2*PI) * GSL_IMAG( gsl_complex_log( gsl_complex_rect(gsl_matrix_get(A[j*2],i,i),gsl_matrix_get(A[j*2+1],i,i))));
+        WannierCentre[i][j] = sqrt(Lat->RealBasisSQ[j])/(2*PI) * GSL_IMAG( gsl_complex_log( gsl_complex_rect(gsl_matrix_get(A[j*2],i,i),gsl_matrix_get(A[j*2+1],i,i))));
         if (WannierCentre[i][j] < 0) // change wrap around of above operator to smooth 0...Lat->RealBasisSQ
-          WannierCentre[i][j] = Lat->RealBasisQ[j] + WannierCentre[i][j];
+          WannierCentre[i][j] = sqrt(Lat->RealBasisSQ[j]) + WannierCentre[i][j];
       }
       
@@ -1093 +1093 @@
     for (i=0; i < Num; i++) {  // go through all occupied wave functions
       for (j=0;j<NDIM;j++)
-        WannierCentre[i][j] = Lat->RealBasisQ[j]/2.; 
+        WannierCentre[i][j] = sqrt(Lat->RealBasisSQ[j])/2.; 
     }    
     break;
@@ -1100 +1100 @@
     for (i=0;i < Num; i++) {  // go through all wave functions
       for (j=0;j<NDIM;j++) {
-        tmp = WannierCentre[i][j]/Lat->RealBasisQ[j]*(double)N[j];
+        tmp = WannierCentre[i][j]/sqrt(Lat->RealBasisSQ[j])*(double)N[j];
         //fprintf(stderr,"(%i) N[%i]: %i\t tmp %e\t floor %e\t ceil %e\n",P->Par.me, j, N[j], tmp, floor(tmp), ceil(tmp));
         if (fabs((double)floor(tmp) - tmp) < fabs((double)ceil(tmp) - tmp))
-          WannierCentre[i][j] = (double)floor(tmp)/(double)N[j]*Lat->RealBasisQ[j]; 
+          WannierCentre[i][j] = (double)floor(tmp)/(double)N[j]*sqrt(Lat->RealBasisSQ[j]); 
         else
-          WannierCentre[i][j] = (double)ceil(tmp)/(double)N[j]*Lat->RealBasisQ[j]; 
+          WannierCentre[i][j] = (double)ceil(tmp)/(double)N[j]*sqrt(Lat->RealBasisSQ[j]); 
       }
     }