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trying to get hondo to be quiet; put checking of dimension of hessian on disk so that at least have the same number of atoms.

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This commit is contained in:
Robert Harrison 1999-05-11 23:43:49 +00:00
parent 33a4d4f4fd
commit 30bee3f950
2 changed files with 18 additions and 13 deletions
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18
src/geom/geom_hnd.F
View file

@ -1,5 +1,6 @@
SUBROUTINE HND_ICOORD(RTDB,GEOM)
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
#include "util.fh"
c
logical status
integer rtdb
@ -66,21 +67,22 @@ C
CALL ERRQUIT('GEOM_ZMT_OPN_FIL?',911)
ENDIF
CALL HND_BANDBI(GEOM,NAT,C)
CALL HND_ZMTPRT(GEOM)
**** CALL HND_ZMTPRT(GEOM) ! RJH - no need to print every time
ELSEIF(IFZMAT.NE.0.AND.NZMAT.EQ.0) THEN
C
C ----- THERE IS NO -Z- MATRIX -----
C ----- TRY TO CREAT ONE ; IF SUCCESSFUL -----
C ----- CALCULATE -B- AND -B**(-1)- -----
C
CALL HND_ZMTMAK(ZDONE,RTDB)
CALL HND_ZMTMAK(ZDONE,RTDB,
$ util_print('zmat','print_default'))
IF(ZDONE) THEN
STATUS=GEOM_ZMT_OPN_FIL(.TRUE.,.TRUE.,.FALSE.,.FALSE.)
IF(.NOT.STATUS) THEN
CALL ERRQUIT('GEOM_ZMT_OPN_FIL?',911)
ENDIF
CALL HND_BANDBI(GEOM,NAT,C)
CALL HND_ZMTPRT(GEOM)
**** CALL HND_ZMTPRT(GEOM)
ELSE
C
C ----- DEFINE ROTATIONS+TRANSLATIONS -----
@ -2671,15 +2673,17 @@ C
950 FORMAT(1X,'THIS MESSAGE COMES TO YOU FROM -DIHPLA-, WHERE ',
1 'INTERNAL COORDINATE',I4,' USES ATOMS',5I4)
END
SUBROUTINE HND_ZMTMAK(ZDONE,RTDB)
SUBROUTINE HND_ZMTMAK(ZDONE,RTDB,oprint)
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
#include "rtdb.fh"
#include "global.fh"
#include "mafdecls.fh"
#include "geom.fh"
#include "util.fh"
integer rtdb
logical status
logical zcoord_input
logical oprint
parameter (max_zcoord=16)
c
PARAMETER (TOANGS=0.52917724924D+00)
@ -2743,7 +2747,7 @@ C EXCEPT VAN DER WAALS RADII FOR HE,NE,AR,KR (SAME SOURCE),
C AND GUESSES FOR NA,V,CR,RB,TC,PM,EU,YB,AT,RN
C
DATA (RCOV(NUCZ),NUCZ=1,2)
1 /0.30D+00,1.22D+00/
1 /0.40D+00,1.22D+00/ ! RJH Changed 0.3 for H to 0.4 for H2
DATA (RCOV(NUCZ),NUCZ=3,10)
1 /1.23D+00,0.89D+00,0.88D+00,0.77D+00,
2 0.70D+00,0.66D+00,0.71D+00,1.60D+00/
@ -2784,7 +2788,7 @@ C
OUT =OUT.OR.DBUG
SOME =.TRUE.
SOME =SOME.OR.OUT
IF(SOME) THEN
IF(SOME .and. oprint) THEN
WRITE(IW,8888)
ENDIF
IF(DBUG) THEN
@ -3252,7 +3256,7 @@ C
NZMAT=NIZMAT
NLNBA=3*MXLNBA
C
IF(SOME) THEN
IF(SOME .and. oprint) THEN
WRITE(IW,8877) ZDONE
ENDIF
RETURN

13
src/geom/geom_input.F
View file

@ -1,5 +1,5 @@
subroutine geom_input(rtdb)
C $Id: geom_input.F,v 1.89 1999-05-09 19:16:21 d3g681 Exp $
C $Id: geom_input.F,v 1.90 1999-05-11 23:43:49 d3g681 Exp $
implicit none
#include "stdio.fh"
#include "inp.fh"
@ -376,7 +376,7 @@ c
c ----- call auto-z-matrix generation -----
c
call geom_zmt_autoz(rtdb,geom,coords,charge,tags,ncenter,
$ nzinput,oforce_autoz)
$ nzinput,oforce_autoz,oprint)
else
c
c ----- no auto-z -----
@ -1766,7 +1766,7 @@ c
end
subroutine geom_zmt_autoz(rtdb,geom,
1 coords,charge,tags,ncenter,
2 nzinput,oforce_autoz)
2 nzinput,oforce_autoz, oprint)
implicit none
#include "stdio.fh"
integer rtdb
@ -1799,6 +1799,7 @@ c
logical zdone
logical dbug
logical some
logical oprint
double precision coords
double precision charge
double precision zmat
@ -1851,7 +1852,7 @@ c
enddo
endif
c
call hnd_zmtmak(zdone,rtdb)
call hnd_zmtmak(zdone,rtdb,oprint)
c
if(.not.zdone) then
write(iw,9997)
@ -1873,7 +1874,8 @@ c
c
c ----- print -zmat- data -----
c
call geom_prt_autoz(zmat,nzvar,izmat,nizmat,c)
if (oprint)
$ call geom_prt_autoz(zmat,nzvar,izmat,nizmat,c)
c
return
9999 format(' in -geom_zmt_autoz- ')
@ -2024,7 +2026,6 @@ C
logical status
integer rtdb
integer geom
integer mitob
integer mxizmt
integer mxzmat
integer mxatom