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Merge pull request #15 from aselimov/bg--fix-to-dislgen

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Bg  fix to dislgen
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aselimov 2020-01-27 20:38:04 -05:00 • committed by GitHub
commit 4e592fb4aa
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4 changed files with 72 additions and 28 deletions
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6
src/io.f90
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@ -642,7 +642,11 @@ module io
read(11,*) ((sub_box_ori(j, k, sub_box_num+i), j = 1, 3), k = 1, 3)
!Read in subbox boundaries
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(11,*) ((sub_box_array_bd(j, k, sub_box_num+i), j = 1, 2), k = 1, 2)
end do

28
src/opt_disl.f90
View file

@ -70,7 +70,11 @@ module opt_disl
call parse_pos(i, textholder, centroid(i))
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
call get_command_argument(arg_pos, textholder, arglen)
@ -84,26 +88,6 @@ module opt_disl
read(textholder, *) poisson
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
subroutine dislgen
@ -168,7 +152,7 @@ module opt_disl
do i = 1, ele_num
do inod=1, ng_node(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)
if (r(1) == 0) then
actan = pi/2

19
src/subroutines.f90
View file

@ -186,15 +186,26 @@ module subroutines
pos=box_bd(2*i-1)
else if ((index(pos_string,'-') > 0).and.(index(pos_string,'inf')>0)) then
!Now extract the number we are reducing from infinity
read(pos_string(index(pos_string,'-')+1:), *, iostat=iospara) pos
if(index(pos_string,'inf') < index(pos_string,'-')) then
read(pos_string(index(pos_string,'-')+1:), *, iostat=iospara) pos
else
read(pos_string(1:index(pos_string,'-')-1), *, iostat=iospara) pos
end if
pos = box_bd(2*i) - pos
else if ((index(pos_string,'+') > 0).and.(index(pos_string,'inf')>0)) then
!Now extract the number we are reducing from infinity
read(pos_string(index(pos_string,'+')+1:), *, iostat=iospara) pos
pos = box_bd(2*i-1) + pos
if(index(pos_string,'inf') < index(pos_string,'-')) then
read(pos_string(index(pos_string,'+')+1:), *, iostat=iospara) pos
else
read(pos_string(1:index(pos_string,'+')-1), *, iostat=iospara) pos
end if
else if ((index(pos_string,'*') > 0).and.(index(pos_string,'inf')>0)) then
!Now extract the number we are reducing from infinity
read(pos_string(index(pos_string,'*')+1:), *, iostat=iospara) pos
if(index(pos_string,'inf') < index(pos_string,'-')) then
read(pos_string(index(pos_string,'*')+1:), *, iostat=iospara) pos
else
read(pos_string(1:index(pos_string,'*')-1), *, iostat=iospara) pos
end if
pos = (box_bd(2*i)-box_bd(2*i-1))*pos
else
read(pos_string, *, iostat=iospara) pos