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