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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 Post_opt_update
c
Implicit Double Precision (A-H, O-Z)
c
#include "mxatms.par"
#include "flags.h"
#include "baslen.par"
#include "jodaflags.com"
#include "machsp.com"
#include "coord.com"
c
Integer Genby(Mxatms)
Double Precision Orient(3, 3)
Character*(baslen) BasNam(Mxatms)
Character*4 FPGrp, BPGrp, PGrp
Character*5, Zsym(Mxatms)
Dimension Scratch(Mxatms)
Logical Can_do_freq
c
Common /USINT/ NX, NXM6, IARCH, NCYCLE, NUNIQUE, NOPT
Common /PtGp_com/ FPGrp, BPGrp, PGrp
c
Call Entry(BasNam, .True., Can_do_freq)
c
Call igetrec(20, 'JOBARC', 'ZMATATMS', 1, NATOMS)
Call igetrec(20, 'JOBARC', 'LINEAR ', 1, ILINEAR)
If (ILINEAR .EQ. 1) Then
NX = 3*NATOMS
NXM6 = NX - 5
Else
NX = 3*NATOMS
NXM6 = NX -6
Endif
c
Call dgetrec(20, "JOBARC", "COORD ", NX*IINTFP, Q)
Call igetrec(20, 'JOBARC', 'CONCTVTY', NX, NCON)
Call dgetrec(-1, 'JOBARC', 'CORD_INT', NX*IINTFP, R)
Call Bohr2angs(R, NX)
Call dgetrec(20, 'JOBARC', 'ATOMMASS', NATOMS*IINTFP,
& ATMASS)
Call dgetrec(20, 'JOBARC', 'ORIENTMT', 9*IINTFP,
& ORIENT)
Call igetrec(20, 'JOBARC', 'ATOMCHRG', NATOMS, IATNUM)
Call igetrec(20, 'JOBARC', 'ICSQUASH', NX, ISQUASH)
Call Getcrec(20, 'JOBARC', "PTGP ", 4, FPGRP)
Call Getcrec(20, 'JOBARC', "ABL_PTGP", 4, BPGRP)
Call Getcrec(20, 'JOBARC', "CMP_PTGP", 4, PGRP)
Call Getcrec(20, 'JOBARC', "ZSYM", 5*NATOMS, ZSYM)
#ifdef _DEBUG_LVL0
Print*, "The data read from JOBARC in post_opt_update"
Print*, "The NATOMS:", NATOMS
Print*, "Internal coords:",(R(I), I=1, NX)
Print*, "The Cartesian coords:", (Q(I), I=1, NX)
print*, "The connectivities:", (NCON(I), I=1, NX)
Print*, "The atomic charges:", (IATNUM(I), I=1, NX/3)
Print*, "The point group", PGRP
#endif
c
c The scratch and Nunique are not used. Genby, istat and Genby
c are internal
Call MkVMOL(Q, PGrp, NAtoms, NUnique, ZSym, IAtNum,
& GenBy, Scratch, IStat, BasNam)
#ifdef _DEBUG_LVL0
Print*, "out from Mkvmol in post_opt_update"
#endif
Return
End
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