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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 PROJPLD(NATOM,NIRREP,IORDER,ATMASS,PLD,PLDSCR,
& SYOP,IPTR,NBFATM,ILCATM,SCR)
C
C THIS ROUTINE PROJECTS THE TOTALLY SYMMETRIC COMPONENT FROM A
C "PETITE" POLARIZABILITY DERIVATIVE MATRIX USING THE SYMMETRY
C OPERATIONS OF THE FULL POINT GROUP, Ajith and John 10/1998
C
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
LOGICAL YESNO
DIMENSION PLD(3*NATOM,9),SCR(84*NATOM),PLDSCR(3*NATOM,9)
DIMENSION SYOP(9*IORDER),IPTR(NATOM,IORDER),NBFATM(NATOM)
DIMENSION ILCATM(NATOM),ATMASS(NATOM), POLTMP1(3,3),
& POLTMP2(3,3)
COMMON /MACHSP/ IINTLN,IFLTLN,IINTFP,IALONE,IBITWD
COMMON /FLAGS/ IFLAGS(100),IFLAGS2(500)
DATA ONE /1.0/
DATA ZILCH /0.0/
DATA ONEM /-1.0/
C
INQUIRE(FILE='POLDER',EXIST=YESNO)
IF(.NOT.YESNO)RETURN
C
IF(IFLAGS(1).GE.1)THEN
WRITE(6,1000)
ENDIF
ININE=9
C
OPEN(UNIT=61,FILE='POLDER',FORM='FORMATTED',STATUS='OLD')
REWIND(61)
CALL ZERO(PLD,9*3*NATOM)
DO 10 IXYZ=1,9
IOFF=1
READ(61,*)
DO 11 IATOM=1,NATOM
IF(ATMASS(IATOM).NE.ZILCH)THEN
READ(61,'(4F20.10)')ZJUNK,(PLD(J,IXYZ),J=IOFF,IOFF+2)
ENDIF
IOFF=IOFF+3
11 CONTINUE
10 CONTINUE
CLOSE(UNIT=61,STATUS='KEEP')
C Write(6,*) "Just after Readin"
C Call output(PLD, 1,3*NATOM, 1,9, 3*NATOM, 9, 1)
C
C GET SOME INFORMATION FROM JOBARC
C
CALL FILTER(PLD, 27*NATOM,1.0d-8)
CALL DGETREC(20,'JOBARC','FULLSYOP',9*IORDER,SYOP)
CALL IGETREC(20,'JOBARC','FULLPERM',NATOM*IORDER,IPTR)
CALL DGETREC(20,'JOBARC','ORIENTMT',ININE,SCR)
CALL TRNOPS(SYOP,SCR,IORDER)
C
C FILL BASIS VECTOR. SKIP DUMMY ATOMS.
C
DO 5 IATOM=1,NATOM
NBFATM(IATOM)=3
ILCATM(IATOM)=3*(IATOM-1)+1
5 CONTINUE
C
ZNORM=ONE/DFLOAT(IORDER)
C
C HALF-PROJECT CARTESIAN POLARIZABILITY DERIVATIVES
C
C LOOP OVER CARTESIAN DIRECTIONS
C
IOFFS=54*NATOM+1
CALL ZERO(PLDSCR,27*NATOM)
DO 30 IOP=1,IORDER
ITMP=IPTR(IOP,1)
CALL XDCOPY(27*NATOM,PLD,1,SCR,1)
IOFFA=1
IOFFB=27*NATOM+1
DO 20 IBAS=1,9
CALL IMAGE(NATOM,3*NATOM,1,IOP,IPTR,NBFATM,ILCATM,
& SCR(IOFFA),SCR(IOFFB),SCR(IOFFS),1,3*NATOM,
& SYOP,0)
IOFFA=IOFFA+3*NATOM
IOFFB=IOFFB+3*NATOM
20 CONTINUE
C Write(6,*) "Half Projection"
C Call output(SCR(27*NATOM+1), 1,9, 1,3*NATOM, 9, 3*NATOM, 1)
C
CALL TRANSP(SCR(27*NATOM+1),SCR(54*NATOM+1),9,3*NATOM)
CALL XDCOPY(27*NATOM,SCR(54*NATOM+1),1,SCR(27*NATOM+1),1)
IOFFA=27*NATOM+1
IOFFB=1
IPTR(IOP,1)=1
C
DO 22 IBAS=1,3*NATOM
CALL XDCOPY(9, SCR(IOFFA), 1, POLTMP1, 1)
DO 23 I = 1, 3
CALL IMAGE(1,3,1,IOP,IPTR,NBFATM,ILCATM,
& POLTMP1(1,I),POLTMP2(1,I),SCR(IOFFS),1,3,
& SYOP,0)
23 CONTINUE
CALL TRANSP(POLTMP2, POLTMP1, 3, 3)
DO 24 I = 1, 3
CALL IMAGE(1,3,1,IOP,IPTR,NBFATM,ILCATM,
& POLTMP1(1,I),POLTMP2(1,I),SCR(IOFFS),1,3,
& SYOP,0)
24 CONTINUE
CALL XDCOPY(9, POLTMP2, 1, SCR(IOFFA), 1)
IOFFA=IOFFA+9
22 CONTINUE
C
C Write(6,*) "Full Projection-1"
C Call output(SCR, 1,9, 1,3*NATOM, 9, 3*NATOM, 1)
IPTR(IOP,1)=ITMP
CALL XDAXPY(27*NATOM,ONE,SCR,1,PLDSCR,1)
30 CONTINUE
C
C Write(6,*) "Full Projection-2"
C Call output(PLDSCR, 1,9,1,3*NATOM,9,3*NATOM, 1)
C
CALL XDSCAL(27*NATOM,ZNORM,PLDSCR,1)
CALL TRANSP(PLDSCR,SCR,3*NATOM,9)
CALL XDAXPY(27*NATOM,ONEM,SCR,1,PLD,1)
ILOC=ISAMAX(27*NATOM,PLD,1)
DIFMAX=PLD(ILOC,1)
IF(IFLAGS(1).GE.1)WRITE(6,1001)DIFMAX
IF(DIFMAX.GT.1.D-4)THEN
WRITE(6,1002)
ENDIF
C CALL TRANSP(PLDSCR,PLD,3*NATOM,9)
C
C Write(6,*) "Full Projection-3"
C Call output(PLDSCR, 1,3*NATOM, 1,9, 3*NATOM,9, 1)
C
OPEN(UNIT=61,FILE='POLDER',FORM='FORMATTED',STATUS='OLD')
REWIND(61)
ZJUNK=0.0D0
DO 12 IXYZ=1,9
IOFF=1
WRITE(61,'(I5)')IXYZ
DO 13 IATOM=1,NATOM
IF(ATMASS(IATOM).NE.ZILCH)THEN
WRITE(61,'(4F20.10)')ZJUNK,(PLDSCR(J,IXYZ),J=IOFF,IOFF+2)
ENDIF
IOFF=IOFF+3
13 CONTINUE
12 CONTINUE
CLOSE(UNIT=61,STATUS='KEEP')
C
RETURN
1000 FORMAT(T3,'@PROJDLD-I, Projecting polarizability derivatives ',
& 'on to totally symmetric subspace.')
1001 FORMAT(T3,'Largest difference between matrix elements of ',
& 'symmetrized',/,T3,'and unsymmetrized PLD : ',F15.10,
& '.')
1002 FORMAT(T3,'@PROJPLD-W, The input PLD was not totally symmetric.')
END
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