From 8d3623ce8ae3f59d79a261835dbd2932ef9afec2 Mon Sep 17 00:00:00 2001
From: Carl Fahlstrom <carl@carlfahlstrom.com>
Date: Fri, 17 Oct 2003 22:35:29 +0000
Subject: [PATCH] Move .f to .F - Including log of .f

RCS file: /msrc/proj/mss/nwchem/src/stepper/stpr_chkhess.f,v
Working file: stpr_chkhess.f
head: 1.2
branch:
locks: strict
access list:
symbolic names:
        release-4-5-patches: 1.2.0.24
        release-4-5: 1.2
        bettis: 1.2
        release-4-1-patches: 1.2.0.22
        release-4-1: 1.2
        release-4-0-1: 1.2
        release-4-0-patches: 1.2.0.20
        release-4-0: 1.2
        v3-3-1: 1.2
        release-3-3-patches: 1.2.0.18
        release-3-3: 1.2
        shipping-3-2-1: 1.2
        release-3-2-1-patches: 1.2.0.16
        release-3-2-1: 1.2
        release-3-2-patches: 1.2.0.14
        release-3-2: 1.2
        release-3-1-patches: 1.2.0.12
        release-3-1: 1.2
        northwestern-io-1-devel: 1.2.0.10
        northwestern-io-1: 1.2.0.8
        release-3-0-patches: 1.2.0.6
        release-3-0: 1.2
        march-10: 1.2
        release-2-0-patches: 1.2.0.4
        release-2-0: 1.2
        syr-passion-1: 1.2
        alpha-1-1-1: 1.2
        alpha-1-1-fixes: 1.2.0.2
        alpha-1-1: 1.2
        module_configurability: 1.1
        before_module_configurability: 1.1
        alpha-0: 1.1
        paragon_port_940720: 1.1
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
---
 src/stepper/stpr_chkhess.F | 35 +++++++++++++++++++++++++++++++++++
 1 file changed, 35 insertions(+)
 create mode 100644 src/stepper/stpr_chkhess.F

diff --git a/src/stepper/stpr_chkhess.F b/src/stepper/stpr_chkhess.F
new file mode 100644
index 0000000000..ef6d2dad10
--- /dev/null
+++ b/src/stepper/stpr_chkhess.F
@@ -0,0 +1,35 @@
+      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