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RCS file: /msrc/proj/mss/nwchem/src/stepper/stpr_chkhess.f,v
Working file: stpr_chkhess.f
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keyword substitution: kv
total revisions: 2;     selected revisions: 2
description:
----------------------------
revision 1.2
date: 1995/03/31 01:45:22;  author: d3g681;  state: Exp;  lines: +5 -5
RJH: Print control and tidied output
----------------------------
revision 1.1
date: 1994/06/24 20:42:15;  author: d3e129;  state: Exp;
first integration of stepper
rak
This commit is contained in:
Carl Fahlstrom 2003-10-17 22:35:29 +00:00
parent da661698df
commit 8d3623ce8a
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SUBROUTINE stpr_chkhess(HESS)
c $Id: stpr_chkhess.F,v 1.1 2003-10-17 22:35:29 carlfahl Exp $
C
C This routine checks to make sure the analytic Hessian
C is symmetric.
C
IMPLICIT REAL*8(A-H,O-Z), INTEGER(I-N)
#include "errquit.fh"
LOGICAL LSYM
COMMON / DIMS / NAT3, NAT3SQ, NAT3TR
DIMENSION HESS(NAT3,NAT3)
DATA SYMCHK/1.D-6/
C
DO 00100 I = 2,NAT3
LSYM = .TRUE.
DO 00100 J = 1,I-1
XDIFF = HESS(I,J)-HESS(J,I)
XDIFF = DABS(XDIFF)
IF(XDIFF.GT.SYMCHK)THEN
WRITE(6,*)
WRITE(6,*)' **** Hessian not symmetric ****'
WRITE(6,*)' HESS(',I,',',J,') =',HESS(I,J)
WRITE(6,*)' HESS(',J,',',I,') =',HESS(J,I)
WRITE(6,*)
LSYM = .FALSE.
ENDIF
00100 CONTINUE
C
IF (LSYM) THEN
WRITE(6,*)' Analytic Hessian passed symmetry test. '
else
call errquit('stepper:chkhess fatal error',911, UNKNOWN_ERR)
END IF
RETURN
END