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working changes to bcc files

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development
Alex Selimov 5 years ago
parent f6c0cf93f2
commit acd902db4b
2 changed files with 54 additions and 13 deletions
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25
src/elements.f90
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@ -27,7 +27,7 @@ module elements
integer :: atom_types = 0 integer :: atom_types = 0
!Variables for creating elements based on primitive cells !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) integer :: cubic_faces(4,6)
!Below are lattice type arrays which provide information on the general form of the elements. !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, & 0.0_dp, 0.5_dp, 0.5_dp, &
0.5_dp, 0.0_dp, 0.5_dp /), & 0.5_dp, 0.0_dp, 0.5_dp /), &
shape(fcc_mat)) 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(fcc_mat,3,fcc_inv)
call matrix_inverse(bcc_mat,3,bcc_inv)
max_basisnum = 0 max_basisnum = 0
basisnum(:) = 0 basisnum(:) = 0
@ -300,6 +319,8 @@ module elements
select case(trim(adjustl(element_types(i)))) select case(trim(adjustl(element_types(i))))
case('fcc') case('fcc')
ng_node(i) = 8 ng_node(i) = 8
case('bcc')
ng_node(i) = 8
end select end select
if(ng_node(i) > max_ng_node) max_ng_node = ng_node(i) if(ng_node(i) > max_ng_node) max_ng_node = ng_node(i)
@ -345,7 +366,7 @@ module elements
end select end select
select case(trim(adjustl(type))) select case(trim(adjustl(type)))
case('fcc') case('fcc','bcc')
allocate(a_shape(8)) allocate(a_shape(8))
!Now loop over all the possible sites !Now loop over all the possible sites
do it = 1, esize do it = 1, esize

38
src/mode_create.f90
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@ -63,10 +63,17 @@ module mode_create
do i = 1, 8 do i = 1, 8
box_vert(:,i) = duplicate(:)*esize*lattice_space(:)*cubic_cell(:,i) + (origin(:)/lattice_parameter) box_vert(:,i) = duplicate(:)*esize*lattice_space(:)*cubic_cell(:,i) + (origin(:)/lattice_parameter)
end do end do
!Now get the rotated box vertex positions in lattice space. Should be integer units !Now get the rotated box vertex positions in lattice space. Should be integer units and get the new maxlen
box_lat_vert = int(matmul(fcc_inv, matmul(orient_inv, box_vert)))+1 select case(trim(adjustl(element_type)))
case('fcc')
box_lat_vert = int(matmul(fcc_inv, matmul(orient_inv, box_vert)))+1
maxbd = maxval(matmul(orient,matmul(fcc_mat,box_lat_vert)),2)
case('bcc')
box_lat_vert = int(matmul(bcc_inv, matmul(orient_inv, box_vert)))+1
maxbd = maxval(matmul(orient,matmul(bcc_mat,box_lat_vert)),2)
end select
!Find the new maxlen !Find the new maxlen
maxbd = maxval(matmul(orient,matmul(fcc_mat,box_lat_vert)),2)
do i = 1, 3 do i = 1, 3
box_bd(2*i) = maxval(box_vert(i,:)) - 0.25_dp*lattice_space(i) box_bd(2*i) = maxval(box_vert(i,:)) - 0.25_dp*lattice_space(i)
box_bd(2*i-1) = origin(i)-0.25_dp*lattice_space(i) box_bd(2*i-1) = origin(i)-0.25_dp*lattice_space(i)
@ -83,7 +90,12 @@ module mode_create
box_vert(:,i) = (cubic_cell(:,i)*box_len(:) + origin(:))/lattice_parameter box_vert(:,i) = (cubic_cell(:,i)*box_len(:) + origin(:))/lattice_parameter
end do end do
!Now get the rotated box vertex positions in lattice space. Should be integer units !Now get the rotated box vertex positions in lattice space. Should be integer units
box_lat_vert = int(matmul(fcc_inv, matmul(orient_inv, box_vert)))+1 select case(trim(adjustl(element_type)))
case('fcc')
box_lat_vert = int(matmul(fcc_inv, matmul(orient_inv, box_vert)))+1
case('bcc')
box_lat_vert = int(matmul(bcc_inv, matmul(orient_inv, box_vert)))+1
end select
!Now get the box_bd in lattice units !Now get the box_bd in lattice units
do i = 1, 3 do i = 1, 3
@ -117,8 +129,9 @@ module mode_create
!Call the build function with the correct transformation matrix !Call the build function with the correct transformation matrix
select case(trim(adjustl(element_type))) select case(trim(adjustl(element_type)))
case('fcc') case('fcc')
call build_with_rhomb(box_lat_vert, fcc_mat) call build_with_rhomb(box_lat_vert, fcc_mat)
case('bcc')
call build_with_rhomb(box_lat_vert, bcc_mat)
case default case default
print *, "Element type ", trim(adjustl(element_type)), " not accepted in mode create, please specify a supported ", & print *, "Element type ", trim(adjustl(element_type)), " not accepted in mode create, please specify a supported ", &
"element type" "element type"
@ -270,13 +283,20 @@ module mode_create
lattice_space(i) = 0.5_dp * lattice_space(i) lattice_space(i) = 0.5_dp * lattice_space(i)
!Check if one direction is 112 !Check if one direction is 112
else if ((is_equal(abs(orient(i,1)), abs(orient(i,2))).and.(is_equal(abs(orient(i,3)),2.0_dp*abs(orient(i,1))))).or.& else if((is_equal(abs(orient(i,1)), abs(orient(i,2))).and.(is_equal(abs(orient(i,3)),2.0_dp*abs(orient(i,1))))).or.&
(is_equal(abs(orient(i,2)), abs(orient(i,3))).and.(is_equal(abs(orient(i,1)),2.0_dp*abs(orient(i,2))))).or.& (is_equal(abs(orient(i,2)), abs(orient(i,3))).and.(is_equal(abs(orient(i,1)),2.0_dp*abs(orient(i,2))))).or.&
(is_equal(abs(orient(i,3)), abs(orient(i,1))).and.(is_equal(abs(orient(i,2)),2.0_dp*abs(orient(i,3))))))& (is_equal(abs(orient(i,3)), abs(orient(i,1))).and.(is_equal(abs(orient(i,2)),2.0_dp*abs(orient(i,3))))))&
then then
lattice_space(i) = 0.5_dp * lattice_space(i) lattice_space(i) = 0.5_dp * lattice_space(i)
end if
end do
case('bcc')
do i = 1, 3
!Check if the direction is 111
if((is_equal(abs(orient(i,1)),abs(orient(i,2)))).and.(is_equal(abs(orient(i,2)),abs(orient(i,3))))) then
lattice_space(i) = 0.5_dp * lattice_space(i)
end if end if
end do end do
end select end select

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