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working changes to bcc files

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This commit is contained in:
Alex Selimov 2020-04-21 13:25:33 -04:00
parent f6c0cf93f2
commit acd902db4b
2 changed files with 54 additions and 13 deletions
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27
src/elements.f90
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@ -27,7 +27,7 @@ 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.
@ -86,7 +86,26 @@ 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 /), &
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
@ -300,6 +319,8 @@ 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)
@ -345,7 +366,7 @@ 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
@ -632,4 +653,4 @@ module elements
end select
end subroutine
end module elements
end module elements