1Index: nwchem-4.6/src/geom/geom_hnd.F 2=================================================================== 3RCS file: /msrc/proj/mss/nwchem/src/geom/geom_hnd.F,v 4retrieving revision 1.44 5retrieving revision 1.44.2.1 6diff -u -r1.44 -r1.44.2.1 7--- nwchem-4.6/src/geom/geom_hnd.F 28 Oct 2003 19:54:48 -0000 1.44 8+++ nwchem-4.6/src/geom/geom_hnd.F 24 Sep 2004 17:47:08 -0000 1.44.2.1 9@@ -1,5 +1,5 @@ 10 * 11-* $Id$ 12+* $Id$ 13 * 14 subroutine geom_bandbi(geom) 15 implicit none 16@@ -3884,6 +3884,7 @@ 17 DIMENSION NZMT(5,MAXGEO) 18 DIMENSION ZVAL(3,MAXGEO) 19 DIMENSION ERRMSG(3) 20+ double precision numd 21 DATA ERRMSG /'PROGRAM ','STOP IN ','- ZXYZ -'/ 22 DATA ZERO,ONE /0.0D+00,1.0D+00/ 23 DATA TWO,THREE /2.0D+00,3.0D+00/ 24@@ -4057,8 +4058,11 @@ 25 BET=ZVAL(3,IAT)*PIFAC 26 ALP=PHI 27 GAM =ACOS((RCB**2+RCA**2-RAB**2)/(TWO*RCB*RCA)) 28- THETA=ACOS(( COS(BET)- COS(ALP)* COS(GAM))/ 29- 1 ( SIN(ALP)* SIN(GAM)) ) 30+ numd=(COS(BET)- COS(ALP)* COS(GAM))/ 31+ / (SIN(ALP)* SIN(GAM)) 32+ if(numd.gt.1d0) numd=1d0 33+ if(numd.lt.1d0) numd=-1d0 34+ THETA=ACOS(numd) 35 IF(NZMT(5,IAT).EQ.-1) THEN 36 THETA=-THETA 37 ENDIF 38