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232 lines
6.3 KiB
Diff
232 lines
6.3 KiB
Diff
Index: grid_bucket.F
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===================================================================
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RCS file: /msrc/proj/mss/nwchem/src/nwdft/grid/grid_bucket.F,v
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retrieving revision 1.17
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retrieving revision 1.17.2.1
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diff -c -r1.17 -r1.17.2.1
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*** grid_bucket.F 2000/07/21 01:46:58 1.17
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--- grid_bucket.F 2001/11/08 18:23:24 1.17.2.1
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***************
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*** 1,6 ****
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subroutine grid_buckinit(rtdb)
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c
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! c$Id$
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c
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implicit none
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c
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--- 1,6 ----
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subroutine grid_buckinit(rtdb)
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c
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! c$Id$
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c
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implicit none
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c
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***************
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*** 23,29 ****
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external grid_nsub4
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external grid_ncubes,grid_lcube,grid_nxyz
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integer max_xyz
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! parameter (max_xyz=80000)
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logical oprint
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c
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oprint = util_print('quadrature', print_high)
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--- 23,30 ----
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external grid_nsub4
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external grid_ncubes,grid_lcube,grid_nxyz
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integer max_xyz
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! double precision eps
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! parameter (max_xyz=80000,eps=1d-9)
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logical oprint
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c
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oprint = util_print('quadrature', print_high)
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***************
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*** 67,82 ****
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endif
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c
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do i=1,ntypes
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! lcube(i)=grid_lcube(dble(rad_cutoff(1,i)))
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! nxyz=grid_nxyz(dble(rad_cutoff(1,i)),lcube(i))
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! shft=0
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! if(sub4) then
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! nsub4=grid_nsub4(nxyz)
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! shft=nsub4**3
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endif
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- ncubes_type(i)=grid_ncubes(dble(rad_cutoff(1,i)),
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- , .false.,dum,lcube(i))
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- ncubesmx=max(ncubesmx,ncubes_type(i))
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enddo
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if(ntypes*ncubesmx.gt.max_xyz) then
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l_cube=l_cube*2d0
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--- 68,87 ----
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endif
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c
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do i=1,ntypes
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! if(abs(rad_cutoff(1,i)).gt.eps) then
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! lcube(i)=grid_lcube(dble(rad_cutoff(1,i)))
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! nxyz=grid_nxyz(dble(rad_cutoff(1,i)),lcube(i))
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! shft=0
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! if(sub4) then
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! nsub4=grid_nsub4(nxyz)
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! shft=nsub4**3
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! endif
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! ncubes_type(i)=grid_ncubes(dble(rad_cutoff(1,i)),
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! , .false.,dum,lcube(i))
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! ncubesmx=max(ncubesmx,ncubes_type(i))
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! else
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! ncubes_type(i)=0
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endif
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enddo
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if(ntypes*ncubesmx.gt.max_xyz) then
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l_cube=l_cube*2d0
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Index: grid_nbfm.F
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===================================================================
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RCS file: /msrc/proj/mss/nwchem/src/nwdft/grid/grid_nbfm.F,v
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retrieving revision 1.7
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retrieving revision 1.7.2.1
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diff -c -r1.7 -r1.7.2.1
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*** grid_nbfm.F 2000/09/21 15:23:53 1.7
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--- grid_nbfm.F 2001/11/08 18:23:24 1.7.2.1
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***************
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*** 1,9 ****
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integer function grid_nbfm(basis_hand, mcenters,
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& ctr_quad, rad_quad, xyz, qxyz,nq,
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& ibf, docset, iniz, ifin, zprim,
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! . minexp,ldiff,acc_gauss)
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c
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! C$Id$
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c
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implicit none
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c
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--- 1,9 ----
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integer function grid_nbfm(basis_hand, mcenters,
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& ctr_quad, rad_quad, xyz, qxyz,nq,
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& ibf, docset, iniz, ifin, zprim,
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! . minexp,ldiff,acc_gauss,iatype_pt_chg)
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c
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! C$Id$
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c
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implicit none
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c
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***************
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*** 19,24 ****
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--- 19,25 ----
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logical docset(*) ! [output]
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integer ldiff(*) ! [in]
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double precision minexp(*) ! [in]
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+ logical iatype_pt_chg(*) ! [in]
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c
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#include "bas.fh"
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c
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***************
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*** 45,50 ****
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--- 46,52 ----
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n1 = 0
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npt=0
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do 400 ictr=1,mcenters
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+ if(iatype_pt_chg(ictr)) goto 400
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if (.not.bas_ce2cnr(basis_hand,ictr,ic1,ic2))
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& call errquit('Exiting in xc_signf.',11)
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***************
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*** 139,145 ****
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Subroutine xc_make_basis_info(basis_hand, bas_cent_info,
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& bas_cset_info, mcenters)
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c
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! C$Id$
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c
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implicit none
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c
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--- 141,147 ----
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Subroutine xc_make_basis_info(basis_hand, bas_cent_info,
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& bas_cset_info, mcenters)
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c
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! C$Id$
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c
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implicit none
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c
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Index: grid_quadv0b.F
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===================================================================
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RCS file: /msrc/proj/mss/nwchem/src/nwdft/grid/grid_quadv0b.F,v
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retrieving revision 1.17
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retrieving revision 1.17.2.1
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diff -c -r1.17 -r1.17.2.1
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*** grid_quadv0b.F 2000/10/17 21:21:04 1.17
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--- grid_quadv0b.F 2001/11/08 18:23:24 1.17.2.1
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***************
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*** 17,23 ****
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, nmat, do_scf, do_cpks_l, do_cpks_r,tmat,
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, donewbf)
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c
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! c$Id$
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c
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implicit none
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#include "cgridfile.fh"
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--- 17,23 ----
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, nmat, do_scf, do_cpks_l, do_cpks_r,tmat,
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, donewbf)
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c
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! c$Id$
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c
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implicit none
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#include "cgridfile.fh"
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***************
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*** 72,78 ****
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mbf_ao=grid_nbfm(AO_bas_han, natoms,
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& ictr_buf,rad,xyz,qxyz,nqpts,
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& ibf_ao, docset, iniz, ifin, expo,
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! & minexp,ldiff,acc_ao_gauss)
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if (mbf_ao.eq.0) return
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else
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if (.not.bas_numcont(AO_bas_han, ncontrset))
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--- 72,78 ----
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mbf_ao=grid_nbfm(AO_bas_han, natoms,
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& ictr_buf,rad,xyz,qxyz,nqpts,
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& ibf_ao, docset, iniz, ifin, expo,
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! & minexp,ldiff,acc_ao_gauss,iatype_pt_chg)
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if (mbf_ao.eq.0) return
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else
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if (.not.bas_numcont(AO_bas_han, ncontrset))
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Index: grid_sphere.F
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===================================================================
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RCS file: /msrc/proj/mss/nwchem/src/nwdft/grid/grid_sphere.F,v
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retrieving revision 1.14
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retrieving revision 1.14.2.1
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diff -c -r1.14 -r1.14.2.1
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*** grid_sphere.F 2000/04/26 23:29:09 1.14
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--- grid_sphere.F 2001/11/07 20:55:27 1.14.2.1
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***************
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*** 1,6 ****
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logical function grid_insidesp(fnxyz,l_rect,rad)
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c
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! c$Id$
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c
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implicit none
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integer fnxyz ! [in]
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--- 1,6 ----
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logical function grid_insidesp(fnxyz,l_rect,rad)
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c
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! c$Id$
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c
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implicit none
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integer fnxyz ! [in]
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***************
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*** 311,317 ****
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integer function grid_nxyz(rad,l_rect)
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implicit none
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double precision rad,l_rect
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! grid_nxyz=nint((rad+rad)/l_rect)
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return
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end
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integer function grid_nsub4(nxyz)
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--- 311,321 ----
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integer function grid_nxyz(rad,l_rect)
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implicit none
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double precision rad,l_rect
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! if(rad.gt.1d-9) then
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! grid_nxyz=nint((rad+rad)/l_rect)
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! else
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! grid_nxyz=0d0
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! endif
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return
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end
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integer function grid_nsub4(nxyz)
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