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Current working changes to option-slip-plane

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This commit is contained in:
Alex Selimov 2020-10-27 13:23:00 -04:00
parent fa38875296
commit b9ce916e42
3 changed files with 27 additions and 10 deletions
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22
src/opt_slip_plane.f90
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@ -17,10 +17,10 @@ module opt_slip_plane
!Main calling function for the slip_plane option
integer, intent(inout) :: arg_pos
integer :: ie, ia, slip_enum, old_atom_num, esize, new_ele_num, n, m, o, ele(3,8), nump_ele, inod, vlat(3)
integer :: ie, ia, slip_enum, old_atom_num, esize, new_ele_num, n, m, o, ele(3,8), nump_ele, inod, vlat(3), ibasis
integer, allocatable :: slip_eles(:), temp_int(:)
real(kind=dp) :: r_interp(3, max_basisnum*max_esize**3), rfill(3,max_basisnum, max_ng_node)
real(kind=dp) :: r_interp(3, max_basisnum*max_esize**3), rfill(3,max_basisnum, max_ng_node), ratom(3,max_basisnum)
integer :: type_interp(max_basisnum*max_esize**3)
logical :: lat_points(max_esize,max_esize, max_esize)
@ -86,14 +86,28 @@ module opt_slip_plane
if((spos < maxval(rfill(sdim,1:basisnum(lat_ele(ie)),1:ng_node(lat_ele(ie))))).and. &
(spos > minval(rfill(sdim,1:basisnum(lat_ele(ie)),1:ng_node(lat_ele(ie)))))) then
nump_ele = nump_ele - esize**3
lat_points(m:m+esize, n:n+esize, o:o+esize) = .false.
lat_points(m:m+esize-1, n:n+esize-1, o:o+esize-1) = .false.
call add_element(0, type_ele(ie), esize, lat_ele(ie), sbox_ele(ie), rfill)
new_ele_num = new_ele_num + 1
end if
end do
end do
end do
end if
end do
! Now add the leftover lattice points as atoms
do o = 1, size_ele(ie)
do n = 1, size_ele(ie)
do m = 1, size_ele(ie)
if(lat_points(m,n,o)) then
call get_interp_pos(m,n,o, ie, ratom(:,:))
do ibasis = 1, basisnum(lat_ele(ie))
call add_atom(0, basis_type(ibasis,lat_ele(ie)), sbox_ele(ie), ratom(:,ibasis))
end do
end if
end do
end do
end do
end if
end if
end do
@ -104,6 +118,8 @@ module opt_slip_plane
!Output data
if(.not.efill) then
print *, "We refine ", slip_enum, " elements into ", atom_num - old_atom_num , " atoms"
else
print *, "We refine ", slip_enum, " elements into ", atom_num - old_atom_num , " atoms and ", new_ele_num, " elements"
end if
end subroutine run_slip_plane