Changeset 88e890 for pcp/src

Timestamp:

Apr 22, 2008, 8:52:36 AM (17 years ago)

Author:

Frederik Heber <heber@…>

Children:

53b5b6

Parents:

90c027

Message:

RealBasisCenter[] is present and initialised.

RealBasisCenter[] is part of Lattice structure (fixed NDIM_NDIM) and initialised during InitLattice() by vector (.5, .5, .5) and MatrixTrafo with RealBasis[].

Location:

pcp/src

Files:

• data.h (modified) (1 diff)
• init.c (modified) (3 diffs)

pcp/src/data.h

@@ -563 +563 @@
   double RealBasis[NDIM_NDIM];  //!< Coefficients of the basis vectors
   double RealBasisSQ[NDIM];     //!< squared Norm of each basis vector
-  //double RealBasisQ[NDIM];     //!< Norm of each basis vector
+  double RealBasisCenter[NDIM]; //!< center of the unit cell ((0.5,0.5,0.5) transformed by RealBasis)
   double InvBasis[NDIM_NDIM];   //!< Matrix-wise inverted basis vectors
   double ReciBasis[NDIM_NDIM];  //!< Coefficients of the transposed(!), inverse basis "matrix" (i.e. reciprocal basis)

pcp/src/init.c

@@ -133 +133 @@
   int i,j,UpDummy;
   int MaxG[NDIM], N[NDIM], NFactor, Lev1N[NDIM];
+  double x[NDIM];
   struct LatticeLevel *Lev0;
   int RL=-1;
@@ -142 +143 @@
     return(1);
   }
+  for (i=0; i < NDIM; i++) // create center point 
+    x[i] = .5;
+  RMat33Vec3(Lat->RealBasisCenter, Lat->RealBasis, x);
+  if (P->Call.out[ValueOut]) fprintf(stderr,"Unit cell center = (%lg, %lg, %lg)\n", Lat->RealBasisCenter[0], Lat->RealBasisCenter[1], Lat->RealBasisCenter[2]);
   // square-rooted and normal reciprocal (transposed) Base
   for (i=0; i < NDIM_NDIM; i++) h[i] = Lat->RealBasis[i];
@@ -148 +153 @@
   for (i=0; i < NDIM_NDIM; i++) Lat->ReciBasis[i] *= factor;            // SM(Lat->ReciBasis, factor, NDIM_NDIM);
   for (i=0; i < NDIM; i++) {
+    Lat->ReciBasisSQ[i] = RNORMSQ3(&(Lat->ReciBasis[i*NDIM]));
     Lat->RealBasisSQ[i] = RNORMSQ3(&(Lat->RealBasis[i*NDIM]));
-    Lat->ReciBasisSQ[i] = RNORMSQ3(&(Lat->ReciBasis[i*NDIM]));
   }
         // Prepares LatticeLevels