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Working bcc crystal structure when viewing in .lmp or .vtk format

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This commit is contained in:
Alex Selimov 2020-04-25 14:42:57 -04:00
parent acd902db4b
commit 3a59b23be7
2 changed files with 14 additions and 6 deletions
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14
src/elements.f90
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@ -92,14 +92,15 @@ module elements
0.5_dp, -0.5_dp, 0.5_dp, &
1.0_dp, 0.0_dp, 1.0_dp, &
0.5_dp, 0.5_dp, 0.5_dp, &
0.5_dp, 0.5_dp, -0.5_dp, &
-0.5_dp, 0.5_dp, 0.5_dp, &
0.0_dp, 0.0_dp, 1.0_dp, &
0.5_dp, 0.5_dp, 1.5_dp /), &
0.5_dp, 0.5_dp, 1.5_dp, &
0.0_dp, 1.0_dp, 1.0_dp /), &
shape(bcc_cell))
bcc_mat = reshape((/ 0.5_dp, 0.5_dp, -0.5_dp, &
-0.5_dp, 0.5_dp, 0.5_dp, &
0.5_dp, 0.5_dp, 0.5_dp /), &
bcc_mat = reshape((/ 0.5_dp, -0.5_dp, 0.5_dp, &
0.5_dp, 0.5_dp, 0.5_dp, &
-0.5_dp, 0.5_dp, 0.5_dp /), &
shape(bcc_mat))
@ -148,6 +149,9 @@ module elements
end if
cell_mat(:, 1:8) = fcc_cell + adjustVar(:,1:8)
cell_mat(:,1:8) = lapa * ((esize-1)*matmul(orient_mat, cell_mat(:,1:8)))
case('bcc')
cell_mat(:,1:8) = bcc_cell
cell_mat(:,1:8) = lapa* ((esize-1)*matmul(orient_mat, cell_mat(:,1:8)))
case default
print *, "Element type ", trim(ele_type), " currently not accepted"
stop

6
src/io.f90
View File

@ -162,7 +162,9 @@ module io
write_num = atom_num
do i = 1,ele_num
if(type_ele(i) == 'fcc') write_num = write_num + size_ele(i)**3
if(type_ele(i) == 'bcc') write_num = write_num + size_ele(i)**3
end do
!Write total number of atoms + elements
write(11, '(i16, a)') write_num, ' atoms'
!Write number of atom types
@ -196,7 +198,7 @@ module io
do i = 1, ele_num
call interpolate_atoms(type_ele(i), size_ele(i), lat_ele(i), r_node(:,:,:,i), type_interp, r_interp)
select case(trim(adjustl(type_ele(i))))
case('fcc')
case('fcc','bcc')
do iatom = 1, basisnum(lat_ele(i))*size_ele(i)**3
interp_num = interp_num+1
call apply_periodic(r_interp(:,iatom))
@ -339,6 +341,7 @@ module io
end do
close(11)
!Now we write the vtk file for the elements
open(unit=11, file='cg_'//trim(adjustl(file)), action='write', status='replace',position='rewind')
write(11,1)
write(11,2)
@ -357,6 +360,7 @@ module io
write(11,5) ele_num
do i = 1, ele_num
if(trim(adjustl(type_ele(i))) == 'fcc') write(11, '(i16)') 12
if(trim(adjustl(type_ele(i))) == 'bcc') write(11, '(i16)') 12
end do
write(11,12) ele_num
write(11,20)