[Wien] integer elements in rotation operation

明文美 iphyboy at hotmail.com
Thu Apr 24 14:51:41 CEST 2008


Dear Wien2k user,
     I have a very step-in question:
In case.struct,I find every element of rotation operation is integer,
which strongly indicates that the basis vectors are choosen as the primary cell vectors,
however, in the subroutine star subroutine /SRC_dstart/stern.f, there are dot-product operation,
like TK and K below: 
#---------------------------------------------------------------------
            DO 2 J=1,3            TK=TK+TAU(J,I)*G(J)                 K=0            DO 3 L=1,3               K=IZ(J,L,I)*G(L)+K 3          CONTINUE            STG(J,I)=K 2       CONTINUE         TK=TK*TPI         TMP=DCMPLX(COS(TK),SIN(TK))
#----------------------------------------------------------------------
but actually the dot-production above is only applied for vectors with coordinates 
in orthogonal system.So is the dot-product quality meaningful,or these operations used here seem wrong ?
  
Any suggestion is greatly appreciated
 
Wenmei
 
 
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