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Merge bcc to development branch

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This commit is contained in:
Alex Selimov 2020-07-06 16:17:55 -04:00
commit 8d939ed942
3 changed files with 61 additions and 12 deletions
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29
src/elements.f90
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@ -28,7 +28,7 @@ module elements
integer :: atom_types = 0
!Variables for creating elements based on primitive cells
real(kind=dp) :: cubic_cell(3,8), fcc_cell(3,8), fcc_mat(3,3), fcc_inv(3,3)
real(kind=dp) :: cubic_cell(3,8), fcc_cell(3,8), fcc_mat(3,3), fcc_inv(3,3), bcc_cell(3,8), bcc_mat(3,3), bcc_inv(3,3)
integer :: cubic_faces(4,6)
!Below are lattice type arrays which provide information on the general form of the elements.
@ -87,7 +87,27 @@ module elements
0.0_dp, 0.5_dp, 0.5_dp, &
0.5_dp, 0.0_dp, 0.5_dp /), &
shape(fcc_mat))
!Initialize the bcc primitive cell
bcc_cell = reshape((/ 0.0_dp, 0.0_dp, 0.0_dp, &
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, &
0.0_dp, 0.0_dp, 1.0_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 /), &
shape(bcc_mat))
call matrix_inverse(fcc_mat,3,fcc_inv)
call matrix_inverse(bcc_mat,3,bcc_inv)
max_basisnum = 0
basisnum(:) = 0
@ -130,6 +150,9 @@ 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
@ -327,6 +350,8 @@ module elements
select case(trim(adjustl(element_types(i))))
case('fcc')
ng_node(i) = 8
case('bcc')
ng_node(i) = 8
end select
if(ng_node(i) > max_ng_node) max_ng_node = ng_node(i)
@ -372,7 +397,7 @@ module elements
end select
select case(trim(adjustl(type)))
case('fcc')
case('fcc','bcc')
allocate(a_shape(8))
!Now loop over all the possible sites
do it = 1, esize