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Merge bcc to development branch

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development
Alex Selimov 4 years ago
parent a0ecc7da90 3a59b23be7
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

6
src/io.f90
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@ -161,8 +161,10 @@ module io
!Calculate total atom number
write_num = atom_num
do i = 1,ele_num
if(type_ele(i) == 'fcc') write_num = write_num + basisnum(lat_ele(i))*size_ele(i)**3
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
@ -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)

28
src/mode_create.f90
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@ -64,10 +64,17 @@ module mode_create
do i = 1, 8
box_vert(:,i) = duplicate(:)*esize*lattice_space(:)*cubic_cell(:,i) + (origin(:)/lattice_parameter)
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
select case(trim(adjustl(element_type)))
case('fcc')
box_lat_vert = int(matmul(fcc_inv, matmul(orient_inv, box_vert)))+1
!Find the new maxlen
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
do i = 1, 3
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)
@ -84,7 +91,12 @@ module mode_create
box_vert(:,i) = (cubic_cell(:,i)*box_len(:) + origin(:))/lattice_parameter
end do
!Now get the rotated box vertex positions in lattice space. Should be integer units
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
do i = 1, 3
@ -118,8 +130,9 @@ module mode_create
!Call the build function with the correct transformation matrix
select case(trim(adjustl(element_type)))
case('fcc')
call build_with_rhomb(box_lat_vert, fcc_mat)
case('bcc')
call build_with_rhomb(box_lat_vert, bcc_mat)
case default
print *, "Element type ", trim(adjustl(element_type)), " not accepted in mode create, please specify a supported ", &
"element type"
@ -276,13 +289,20 @@ module mode_create
lattice_space(i) = 0.5_dp * lattice_space(i)
!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,3)), abs(orient(i,1))).and.(is_equal(abs(orient(i,2)),2.0_dp*abs(orient(i,3))))))&
then
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 do
end select

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