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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 write_eig_data(ca, cb, focka, fockb, n, need_predef)
c---------------------------------------------------------------------------
c Writes eigenvector/eigenvalue data to jobarc file.
c---------------------------------------------------------------------------
implicit none
include 'int_gen_parms.h'
include 'machine_types.h'
#ifdef ALTIX
include 'sheap.h'
#endif
integer n
logical need_predef(*)
double precision ca(n,n), cb(n,n), focka(n,n), fockb(n,n)
double precision scr(n)
integer i, j, ierd
double precision dbuf(1)
integer ibuf(1)
#ifdef ALTIX
pointer (iptr, ibuf)
pointer (dptr, dbuf)
#else
equivalence (ibuf(1), dbuf(1))
common dbuf
#endif
#ifdef ALTIX
iptr = ishptr
dptr = dshptr
#endif
if (intpkg .eq. flocke_package) then
c---------------------------------------------------------------------------
c Transform the CA and CB data from ERD order/scaling to VMOL order/scaling.
c---------------------------------------------------------------------------
if (need_predef(1) .or.
* need_predef(2)) then
do j = 1, n
do i = 1, n
scr(i) = ca(i,j)
enddo
do i = 1, n
ierd = ibuf(ierdind+i-1)
ca(ierd,j) = scr(i)/dbuf(iscale_fac+ierd-1)
enddo
enddo
endif
if (need_predef(3)) then
do j = 1, n
do i = 1, n
scr(i) = cb(i,j)
enddo
do i = 1, n
ierd = ibuf(ierdind+i-1)
cb(ierd,j) = scr(i)/dbuf(iscale_fac+ierd-1)
enddo
enddo
endif
c---------------------------------------------------------------------------
c Save the diagonals of the FOCKA array.
c---------------------------------------------------------------------------
if (need_predef(9)) then
do i = 1, n
scr(i) = focka(i,i)
enddo
c---------------------------------------------------------------------------
c Unscramble the shells from the binpack'ed order.
c---------------------------------------------------------------------------
call descramble_coefficients(ca, n, scr, nfps, ixshells,
* nshells)
do i = 1, n
focka(i,i) = scr(i)
enddo
endif
c---------------------------------------------------------------------------
c Save the diagonals of the FOCKB array.
c---------------------------------------------------------------------------
if (need_predef(10)) then
do i = 1, n
scr(i) = fockb(i,i)
enddo
c---------------------------------------------------------------------------
c Unscramble the shells from the binpack'ed order.
c---------------------------------------------------------------------------
call descramble_coefficients(cb, n, scr, nfps, ixshells,
* nshells)
do i = 1, n
fockb(i,i) = scr(i)
enddo
endif ! need_predef
endif ! flocke_package
c---------------------------------------------------------------------------
c Write the eigenvector data to JOBARC.
c---------------------------------------------------------------------------
if (need_predef(1) .or.
* need_predef(2)) then
call dputrec(1,'JOBARC','SCFEVCA0',n*n, ca)
endif
if (need_predef(3)) then
call dputrec(1,'JOBARC','SCFEVCB0',n*n, cb)
endif
c---------------------------------------------------------------------------
c Write the eigenvalue data to JOBARC.
c---------------------------------------------------------------------------
if (need_predef(9)) then
do i = 1, n
scr(i) = focka(i,i)
enddo
call dputrec(1, 'JOBARC', 'SCFEVLA0',n, scr)
endif
c---------------------------------------------------------------------------
c Write the data to JOBARC.
c---------------------------------------------------------------------------
if (need_predef(10)) then
do i = 1, n
scr(i) = fockb(i,i)
enddo
call dputrec(1, 'JOBARC', 'SCFEVLB0',n, scr)
endif
c---------------------------------------------------------------------------
c Write out OCCUPYA0, OCCUPYB0.
c---------------------------------------------------------------------------
call iputrec(1, 'JOBARC', 'OCCUPYA0', 1, nalpha_occupied)
call iputrec(1, 'JOBARC', 'OCCUPYB0', 1, nbeta_occupied)
c---------------------------------------------------------------------------
c Write out the SCFOCCA and SCFOCCB values.
c---------------------------------------------------------------------------
do i = 1, n
if (i .le. nalpha_occupied) then
scr(i) = 1.
else
scr(i) = 0.
endif
enddo
call dputrec(1, 'JOBARC', 'SCFOCCA', nalpha_occupied, scr)
do i = 1, n
if (i .le. nbeta_occupied) then
scr(i) = 1.
else
scr(i) = 0.
endif
enddo
call dputrec(1, 'JOBARC', 'SCFOCCB', nbeta_occupied, scr)
return
end
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