SUBROUTINE SGLCEN(LCENT,CEN,NCV) INCLUDE '../INCLDS/COPYRIGT.FOR' C This program was developed for C The Division of Chemistry C of C The National Research Council of Canada C by C Allen C. Larson, 14 Cerrado Loop, Santa Fe, NM 87505, USA INTEGER*4 LCENT !Lattice centering type flag REAL*4 CEN(3,4) !List of lattice centering vectors INTEGER*4 NCV !Number of lattcie centering vectors REAL*4 CENV(3,6) INTEGER*4 NCVT(7) DATA NCVT/1,2,2,2,2,4,3/ DATA CENV/ 0,0.5,0.5, 0.5,0,0.5, 0.5,0.5,0, 0.5,0.5,0.5, 1 0.3333333,0.6666667,0.6666667, 0.6666667,0.3333333,0.3333333/ NCV = NCVT(LCENT) CEN(1,1) = 0.0 CEN(2,1) = 0.0 CEN(3,1) = 0.0 IF ( NCV.GT.1 ) THEN J = LCENT-1 IF ( LCENT.EQ.6 ) J=1 IF ( LCENT.EQ.7 ) J=5 DO I=2,NCV !Copy the lattice centering vectors CEN(1,I) = CENV(1,J) CEN(2,I) = CENV(2,J) CEN(3,I) = CENV(3,J) J = J+1 END DO END IF RETURN END