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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