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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 set_geometry(iatom, coord, atom_charge)
c--------------------------------------------------------------------------
c Stores the atomic charge and geometry data.
c--------------------------------------------------------------------------
implicit none
include 'int_gen_parms.h'
integer iatom
double precision coord(3)
double precision atom_charge
integer i
if (iatom .gt. max_centers .or. iatom .le. 0) then
print *,'Error in set_geometry: Attempt to set iatom ',
* iatom,' but max_centers is ',max_centers
call abort_job()
endif
charge(iatom) = atom_charge
do i = 1, 3
acenter(iatom,i) = coord(i)
enddo
return
end
subroutine get_geometry(iatom, atom_charge, coord)
c-------------------------------------------------------------------------
c Retrieves atomic coordinate and charge info for atom number "iatom".
c-------------------------------------------------------------------------
implicit none
include 'int_gen_parms.h'
integer iatom
double precision atom_charge, coord(3)
integer i
if (iatom .gt. max_centers .or. iatom .le. 0) then
print *,'Error in get_geometry: Attempt to get iatom ',
* iatom,' but max_centers is ',max_centers
call abort_job()
endif
atom_charge = charge(i)
do i = 1, 3
coord(i) = acenter(iatom,i)
enddo
return
end
integer function get_ncenters()
c--------------------------------------------------------------------------
c Retrieves the number of atomic centers.
c--------------------------------------------------------------------------
implicit none
include 'int_gen_parms.h'
get_ncenters = ncenters
return
end
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