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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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4
src/Makefile
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@ -1,8 +1,8 @@
FC=ifort FC=ifort
#Ifort flags #Ifort flags
#FFLAGS=-mcmodel=large -g -O0 -stand f08 -fpe0 -traceback -check bounds,uninit -warn all -implicitnone -no-wrap-margin -heap-arrays FFLAGS=-mcmodel=large -g -O0 -stand f08 -fpe0 -traceback -check bounds,uninit -warn all -implicitnone -no-wrap-margin -heap-arrays
FFLAGS=-mcmodel=large -Ofast -no-wrap-margin -heap-arrays #FFLAGS=-mcmodel=large -Ofast -no-wrap-margin -heap-arrays
#gfortran flags #gfortran flags
#FFLAGS=-mcmodel=large -O3 -g #FFLAGS=-mcmodel=large -O3 -g

11
src/elements.f90
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@ -201,24 +201,25 @@ module elements
!First check to make sure if it is allocated !First check to make sure if it is allocated
if (allocated(size_ele)) then if (allocated(size_ele)) then
!Figure out the size of the atom and element arrays !Figure out the size of the atom and element arrays
ele_size = size(size_ele) ele_size = size(size_ele)
!Check if we need to grow the ele_size, if so grow all the variables !Check if we need to grow the ele_size, if so grow all the variables
if ( n+ele_size > size(size_ele)) then if ( n+ele_num > size(size_ele)) then
allocate(temp_int(n+ele_size+buffer_size)) allocate(temp_int(n+ele_size+buffer_size))
temp_int(1:ele_size) = lat_ele temp_int(1:ele_size) = lat_ele(1:ele_size)
temp_int(ele_size+1:) = 0 temp_int(ele_size+1:) = 0
call move_alloc(temp_int, lat_ele) call move_alloc(temp_int, lat_ele)
allocate(temp_int(n+ele_size+buffer_size)) allocate(temp_int(n+ele_size+buffer_size))
temp_int(1:ele_size) = tag_ele temp_int(1:ele_size) = tag_ele(1:ele_size)
temp_int(ele_size+1:) = 0 temp_int(ele_size+1:) = 0
call move_alloc(temp_int, tag_ele) call move_alloc(temp_int, tag_ele)
allocate(temp_int(n+ele_size+buffer_size)) allocate(temp_int(n+ele_size+buffer_size))
temp_int(1:ele_size) = size_ele temp_int(1:ele_size) = size_ele(1:ele_size)
temp_int(ele_size+1:) = 0 temp_int(ele_size+1:) = 0
call move_alloc(temp_int, size_ele) call move_alloc(temp_int, size_ele)
@ -278,6 +279,7 @@ module elements
integer :: newtag integer :: newtag
ele_num = ele_num + 1 ele_num = ele_num + 1
node_num = node_num + ng_node(lat)
if (tag==0) then if (tag==0) then
newtag = ele_num !If we don't assign a tag then pass the tag as the ele_num newtag = ele_num !If we don't assign a tag then pass the tag as the ele_num
@ -293,7 +295,6 @@ module elements
lat_ele(ele_num) = lat lat_ele(ele_num) = lat
sbox_ele(ele_num) = sbox sbox_ele(ele_num) = sbox
r_node(:,:,:,ele_num) = r(:,:,:) r_node(:,:,:,ele_num) = r(:,:,:)
node_num = node_num + ng_node(lat)
end subroutine add_element end subroutine add_element

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 !Main calling function for the slip_plane option
integer, intent(inout) :: arg_pos 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(:) 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) 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)
@ -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. & 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 (spos > minval(rfill(sdim,1:basisnum(lat_ele(ie)),1:ng_node(lat_ele(ie)))))) then
nump_ele = nump_ele - esize**3 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) 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 if
end do end do
end do end do
end do end do
end if end if
end do 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 if end if
end do end do
@ -104,6 +118,8 @@ module opt_slip_plane
!Output data !Output data
if(.not.efill) then if(.not.efill) then
print *, "We refine ", slip_enum, " elements into ", atom_num - old_atom_num , " atoms" 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 if
end subroutine run_slip_plane end subroutine run_slip_plane