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Working version of slip_plane ooption with effill

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Alex Selimov 4 years ago
parent b9ce916e42
commit 84a84e578a
1 changed files with 13 additions and 5 deletions
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18
src/opt_slip_plane.f90
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@ -20,7 +20,8 @@ module opt_slip_plane
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 :: 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(:) integer, allocatable :: slip_eles(:), temp_int(:)
real(kind=dp) :: r_interp(3, max_basisnum*max_esize**3), rfill(3,max_basisnum, max_ng_node), ratom(3,max_basisnum) real(kind=dp) :: r_interp(3, max_basisnum*max_esize**3), rfill(3,max_basisnum, max_ng_node), ratom(3,max_basisnum), &
maxp, minp
integer :: type_interp(max_basisnum*max_esize**3) integer :: type_interp(max_basisnum*max_esize**3)
logical :: lat_points(max_esize,max_esize, max_esize) logical :: lat_points(max_esize,max_esize, max_esize)
@ -77,23 +78,29 @@ module opt_slip_plane
ele = cubic_cell*(esize -1) ele = cubic_cell*(esize -1)
do o = 1, size_ele(ie) - esize do o = 1, size_ele(ie) - esize
do n = 1, size_ele(ie) - esize do n = 1, size_ele(ie) - esize
do m = 1, size_ele(ie) - esize latloop:do m = 1, size_ele(ie) - esize
do inod = 1, ng_node(lat_ele(ie)) do inod = 1, ng_node(lat_ele(ie))
vlat = ele(:,inod) + (/ m, n, o /) vlat = ele(:,inod) + (/ m, n, o /)
if (.not.lat_points(vlat(1), vlat(2),vlat(3))) cycle latloop
call get_interp_pos(vlat(1), vlat(2), vlat(3), ie, rfill(:,:,inod)) call get_interp_pos(vlat(1), vlat(2), vlat(3), ie, rfill(:,:,inod))
end do end do
!Check to make sure all lattice points exist for the current element
if(any(lat_points(m:m+esize-1, n:n+esize-1, o:o+esize-1) == 0)) cycle latloop
!Check to see if the plane intersects this element if not then add it !Check to see if the plane intersects this element if not then add it
if((spos < maxval(rfill(sdim,1:basisnum(lat_ele(ie)),1:ng_node(lat_ele(ie))))).and. & maxp = maxval(rfill(sdim,1:basisnum(lat_ele(ie)),1:ng_node(lat_ele(ie))))
(spos > minval(rfill(sdim,1:basisnum(lat_ele(ie)),1:ng_node(lat_ele(ie)))))) then minp = minval(rfill(sdim,1:basisnum(lat_ele(ie)),1:ng_node(lat_ele(ie))))
if(.not.(spos < maxp).and.(spos > minp))then
nump_ele = nump_ele - esize**3 nump_ele = nump_ele - esize**3
lat_points(m:m+esize-1, n:n+esize-1, o:o+esize-1) = .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) call add_element(0, type_ele(ie), esize, lat_ele(ie), sbox_ele(ie), rfill)
new_ele_num = new_ele_num + 1 new_ele_num = new_ele_num + 1
end if end if
end do end do latloop
end do end do
end do end do
end if end if
esize= esize-2
end do end do
! Now add the leftover lattice points as atoms ! Now add the leftover lattice points as atoms
do o = 1, size_ele(ie) do o = 1, size_ele(ie)
@ -102,6 +109,7 @@ module opt_slip_plane
if(lat_points(m,n,o)) then if(lat_points(m,n,o)) then
call get_interp_pos(m,n,o, ie, ratom(:,:)) call get_interp_pos(m,n,o, ie, ratom(:,:))
do ibasis = 1, basisnum(lat_ele(ie)) do ibasis = 1, basisnum(lat_ele(ie))
call apply_periodic(r_atom(:,ibasis))
call add_atom(0, basis_type(ibasis,lat_ele(ie)), sbox_ele(ie), ratom(:,ibasis)) call add_atom(0, basis_type(ibasis,lat_ele(ie)), sbox_ele(ie), ratom(:,ibasis))
end do end do
end if end if

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