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Added even more Ecce stuff.

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This commit is contained in:
Bert de Jong 2005-05-04 22:23:34 +00:00
parent 70c552d37e
commit 005aab8595
1 changed files with 7 additions and 7 deletions
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14
src/property/hnd_spinspin.F
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@ -1,5 +1,5 @@
subroutine hnd_spinspin(rtdb,basis,geom)
c $Id: hnd_spinspin.F,v 1.9 2005-05-03 22:43:30 bert Exp $
c $Id: hnd_spinspin.F,v 1.10 2005-05-04 22:23:34 bert Exp $
implicit none
#include "errquit.fh"
#include "global.fh"
@ -22,7 +22,7 @@ c
integer l_occ, k_occ, l_eval, k_eval
integer l_xyz, k_xyz, l_zan, k_zan, l_tr, k_tr
integer l_pr, k_pr, l_un, k_un, l_data, k_data
integer g_dens(3), vectors(2), geomnew, i, j, i_off
integer g_dens(3), vectors(2), geomnew, i, j, i_off, ii, jj
integer isonra, isonrb
double precision atn, isotr, aniso, znuc
character*3 scftyp
@ -265,15 +265,15 @@ c
c
c Sum components into FC section
c
do i = 0, 8
do ii = 0, 8
value = 0.0d0
do j = 0, 4
value = value + dbl_mb(i_off+9*j+i)
do jj = 0, 4
value = value + dbl_mb(i_off+9*jj+ii)
enddo
dbl_mb(i_off+i) = value
dbl_mb(i_off+ii) = value
enddo
isotr = (dbl_mb(i_off)+dbl_mb(i_off+4)+dbl_mb(i_off+8))/3.0d0
write(LuOut,9006) (dbl_mb(i_off+i),i=0,8)
write(LuOut,9006) (dbl_mb(i_off+ii),ii=0,8)
write(LuOut,9803) isotr
write(LuOut,'(/)')
c