Changeset 460e95

Timestamp:

Apr 21, 2008, 2:19:23 PM (17 years ago)

Author:

Frederik Heber <heber@…>

Children:

907086e

Parents:

13d7f6

git-author:

Frederik Heber <heber@…> (04/18/08 14:21:28)

git-committer:

Frederik Heber <heber@…> (04/21/08 14:19:23)

Message:

BOHRRADIUS changed to ANGSTROEMINBOHRRADIUS

Location:

pcp/src

Files:

• defs.h (modified) (1 diff)
• ions.c (modified) (2 diffs)

pcp/src/defs.h

@@ -20 +20 @@
 #define MYEPSILON (DBL_EPSILON*1000.0)  //!< 1000 times the smallest possible constant (1.0+DBL_EPSILON!=1.0)
 #define RTCOEFFFACTOR 0.0               //!< RT(?) Koeffizientenfaktor
-#define BOHRRADIUS 0.5291772108 //!< Bohr radius in Angstroem - units 1.74 */
+#define ANGSTROEMINBOHRRADIUS 1.8897261 //!< Bohr radius in Angstroem - units 1.74 */
 
 #define STANDARTLEVEL 1         //!< standard level depth

pcp/src/ions.c

@@ -59 +59 @@
 void IonsInitRead(struct Problem *P, FILE *source) {
         struct Ions *I = &P->Ion;
-        struct Lattice *L = &P->Lat;
   //struct RunStruct *Run = &P->R;
-  int i,it,j,BorAng,IMT,d,me,k;
+  int i,it,j,IMT,BorAng, d,me, count;
+  int k;
+  struct Lattice *L = &P->Lat;
   int relative; // whether read-in coordinate are relative (1) or absolute  
-  double R[NDIM];
-  double Bohr = BOHRRADIUS; /* Angstroem */
+  double Bohr = ANGSTROEMINBOHRRADIUS; /* Angstroem */
+  double sigma, R[3], U[3];
 
   I->Max_TotalIons = 0;
@@ -71 +72 @@
   ParseForParameter(P->Call.out[ReadOut],source,"RCut", 0, 1, 1, double_type, &I->R_cut, critical);
   ParseForParameter(P->Call.out[ReadOut],source,"IsAngstroem", 0, 1, 1, int_type, &BorAng, critical);
-  if (!BorAng) Bohr = 1.0;
+  if (!I->IsAngstroem) {
+        Bohr = 1.0;
+        } else {  // adapt RealBasis (is in Angstroem as well)
+    SM(P->Lat.RealBasis, Bohr, NDIM_NDIM); 
+    RMatReci3(P->Lat.InvBasis,  P->Lat.RealBasis);
+  }
   ParseForParameter(P->Call.out[ReadOut],source,"MaxTypes", 0, 1, 1, int_type, &I->Max_Types, critical);
   I->I = (struct IonType *) Malloc(sizeof(struct IonType)*I->Max_Types, "IonsInitRead: IonType");