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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 STDORT(VEC,SCRATCH,LEN,ICNTL)
C
C SUBROUTINE ROTATES MOLECULE TO THE PRINCIPAL AXIS ORIENTATION FOR
C THE FULL MOLECULAR POINT GROUP. ICNTL=0 ROTATES THE MOLECULE FROM
C THE ACES2 ORIENTATION TO THE PAO, ANY OTHER VALUE ROTATES FROM THE
C PAO TO ACES2 ORIENTATION. LEN IS THE LENGTH OF THE VECTOR PASSED
C IN.
C
IMPLICIT DOUBLE PRECISION (A-H, O-Z)
#include "mxatms.par"
#include "io_units.par"
Common /Orient/ Orient(3,3)
DIMENSION VEC(LEN),SCRATCH(LEN)
C
#ifdef _DEBUG_LVLM1
Print*, "The orient in stdort", Orient
#endif
c
NTIMES=LEN/3
IOK=0
IF(MOD(LEN,3).NE.0)THEN
WRITE(LUOUT,133)LEN
133 FORMAT(T3,'@STDORT-F, Vector with strange length [',i6,'] passed'
&' to STDORT.')
Call ErrEx
ENDIF
DO 30 I=1,3
DO 31 J=1,3
IF(ABS(ORIENT(I,J)).GT.1.D-3)IOK=IOK+1
31 CONTINUE
30 CONTINUE
IF(IOK.EQ.0)THEN
WRITE(6,5432)
5432 FORMAT(T3,'@STDORT-W, Orientation matrix is empty. Unit ',
&'matrix used.')
DO 40 I=1,3
ORIENT(I,I)=1.D0
40 CONTINUE
ENDIF
CALL ZERO (SCRATCH,LEN)
CALL VADD (SCRATCH,SCRATCH,VEC,LEN,1.D0)
CALL ZERO (VEC,LEN)
IF(ICNTL.EQ.0)CALL MTRAN2(ORIENT,3)
CALL MODMATMUL(VEC,ORIENT,SCRATCH,3,3,NTIMES,3,3,NTIMES)
IF(ICNTL.EQ.0)CALL MTRAN2(ORIENT,3)
IF(IOK.EQ.0)CALL ZERO(ORIENT,9)
RETURN
END
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