aselimov/CACmb
1
0
Fork 0
Code Issues Pull Requests Packages Projects Releases Wiki Activity

Fix to disl_gen. Problems with sub_box_bd and element dislocation displacement field

Browse Source
This commit is contained in:
Alex Selimov 2020-01-27 20:30:40 -05:00
parent 38872d8d9f
commit 0d2a351cd5
2 changed files with 11 additions and 23 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

6
src/io.f90
View File

@ -642,7 +642,11 @@ module io
read(11,*) ((sub_box_ori(j, k, sub_box_num+i), j = 1, 3), k = 1, 3) read(11,*) ((sub_box_ori(j, k, sub_box_num+i), j = 1, 3), k = 1, 3)
!Read in subbox boundaries !Read in subbox boundaries
read(11,*) sub_box_bd(:,sub_box_num+i) read(11,*) sub_box_bd(:,sub_box_num+i)
sub_box_bd(:,sub_box_num+i) = sub_box_bd(:, sub_box_num+i) + displace(:)
do j = 1, 3
sub_box_bd(2*j-1,sub_box_num+i) = sub_box_bd(2*j-1, sub_box_num+i) + displace(j)
sub_box_bd(2*j,sub_box_num+i) = sub_box_bd(2*j, sub_box_num+i) + displace(j)
end do
!Read in sub_box_array_bd !Read in sub_box_array_bd
read(11,*) ((sub_box_array_bd(j, k, sub_box_num+i), j = 1, 2), k = 1, 2) read(11,*) ((sub_box_array_bd(j, k, sub_box_num+i), j = 1, 2), k = 1, 2)
end do end do

28
src/opt_disl.f90
View File

@ -70,7 +70,11 @@ module opt_disl
call parse_pos(i, textholder, centroid(i)) call parse_pos(i, textholder, centroid(i))
end do end do
print *, centroid arg_pos = arg_pos + 1
call get_command_argument(arg_pos, textholder, arglen)
if (arglen==0) STOP "Missing parameter in dislgen command"
read(textholder, *) b
arg_pos = arg_pos + 1 arg_pos = arg_pos + 1
call get_command_argument(arg_pos, textholder, arglen) call get_command_argument(arg_pos, textholder, arglen)
@ -84,26 +88,6 @@ module opt_disl
read(textholder, *) poisson read(textholder, *) poisson
arg_pos = arg_pos + 1 arg_pos = arg_pos + 1
call get_command_argument(arg_pos, lattice, arglen)
if (arglen==0) STOP "Missing lattice in dislgen command"
arg_pos = arg_pos + 1
call get_command_argument(arg_pos, textholder, arglen)
if (arglen==0) STOP "Missing lattice parameter in dislgen command"
read(textholder, *) lattice_parameter
arg_pos = arg_pos + 1
!Now set the vurgers vector based on the lattice paarameter and lattice type
select case(lattice)
case('fcc')
b = lattice_parameter / sqrt(2.0_dp)
! case('bcc')
! b = lattice_parameter * sqrt(3.0_dp) / 2.0_dp
case default
print *, 'Error: Lattice structure', lattice, ' is not accepted for dislgen option'
STOP
end select
end subroutine parse_dislgen end subroutine parse_dislgen
subroutine dislgen subroutine dislgen
@ -168,7 +152,7 @@ module opt_disl
do i = 1, ele_num do i = 1, ele_num
do inod=1, ng_node(lat_ele(i)) do inod=1, ng_node(lat_ele(i))
do ibasis = 1, basisnum(lat_ele(i)) do ibasis = 1, basisnum(lat_ele(i))
r = r_node(:,ibasis,inod,i) r = r_node(:,ibasis,inod,i)-centroid
r = matmul(inv_transform, r) r = matmul(inv_transform, r)
if (r(1) == 0) then if (r(1) == 0) then
actan = pi/2 actan = pi/2