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C Copyright (c) 2003-2010 University of Florida
C
C This program is free software; you can redistribute it and/or modify
C it under the terms of the GNU General Public License as published by
C the Free Software Foundation; either version 2 of the License, or
C (at your option) any later version.
C This program is distributed in the hope that it will be useful,
C but WITHOUT ANY WARRANTY; without even the implied warranty of
C MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
C GNU General Public License for more details.
C The GNU General Public License is included in this distribution
C in the file COPYRIGHT.
SUBROUTINE DOMORSEXYZ_RIC(SCRATCH, NOPT, NX, LUOUT)
C
IMPLICIT DOUBLE PRECISION (A-H, O-Z)
C
INTEGER TOTREDNCO, TOTNOFBND
LOGICAL BONDED
C Maximum number of atoms currently allowed
#include "mxatms.par"
C
DIMENSION IBNDTO(NATOMS*NATOMS), IREDUNCO(4, MAXREDUNCO)
DIMENSION SCRATCH(NX*NX)
LOGICAL I_UNIQUE(MAXREDUNCO)
C
#include "cbchar.com"
#include "coord.com"
C
COMMON /MACHSP/ IINTLN,IFLTLN,IINTFP,IALONE,IBITWD
C
CALL IGETREC(20, 'JOBARC', 'IBONDTO ', NATOMS*NATOMS, IBNDTO)
CALL IGETREC(20, 'JOBARC', 'REDNCORD', 1, TOTREDNCO)
CALL IGETREC(20, 'JOBARC', 'UNIQUEDF', TOTREDNCO, I_UNIQUE)
CALL IGETREC(20, 'JOBARC', 'CONTEVIT', 4*TOTREDNCO, IREDUNCO)
C
DO IOPT = 1, NOPT
C
IATM = IREDUNCO(1, IOPT)
JATM = IREDUNCO(2, IOPT)
KATM = IREDUNCO(3, IOPT)
C
IF (I_UNIQUE(IOPT) .AND. KATM .EQ. 0) THEN
C
NA = IATNUM(IATM)
NB = IATNUM(JATM)
C
CALL MORSEA(NA, NB, A)
C
IF(A.EQ.0.D0)THEN
WRITE(LUOUT,1474)ZSYM(IATM),ZSYM(IATM)
1474 FORMAT(T3,'@EFOL-I, No Morse constant available',
& 'for ',A5, '-',A5,'. Default used.')
ENDIF
C
C Scale factor calculated from internal coordinates (not
C symmetry coordinate increment)
C
Z = SCRATCH(NOPT + IOPT)/
& DSQRT(DFLOAT(NEQ(NOPTI(IOPT)) + 1))
C
IF (DABS(Z) .GT. 0.75D0) THEN
WRITE(LUOUT, 7208) VARNAM(IOPT)
7208 FORMAT(T3,' NR step for ',A5,' too large. MANR ',
& 'scaling not done.')
ELSE
CORR = 1.D0 + 1.5D0*A*Z+2.3333333D0*(A*Z)**2
WRITE(LUOUT, 7201)CORR,VARNAM(IOPT)
7201 FORMAT(T3,' MANR scale factor for NR step is ',
& F5.3,' for ', A5,'.')
SCRATCH(NOPT + IOPT) = SCRATCH(NOPT + IOPT)*CORR
ENDIF
C
ENDIF
C
ENDDO
C
RETURN
END
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