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