Merge bcc to development branch
This commit is contained in:
Alex Selimov
commit
8d939ed942
@ -28,7 +28,7 @@ module elements
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integer :: atom_types = 0
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!Variables for creating elements based on primitive cells
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real(kind=dp) :: cubic_cell(3,8), fcc_cell(3,8), fcc_mat(3,3), fcc_inv(3,3)
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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)
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integer :: cubic_faces(4,6)
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!Below are lattice type arrays which provide information on the general form of the elements.
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@ -87,7 +87,27 @@ module elements
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0.0_dp, 0.5_dp, 0.5_dp, &
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0.5_dp, 0.0_dp, 0.5_dp /), &
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shape(fcc_mat))
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!Initialize the bcc primitive cell
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bcc_cell = reshape((/ 0.0_dp, 0.0_dp, 0.0_dp, &
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0.5_dp, -0.5_dp, 0.5_dp, &
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1.0_dp, 0.0_dp, 1.0_dp, &
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0.5_dp, 0.5_dp, 0.5_dp, &
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-0.5_dp, 0.5_dp, 0.5_dp, &
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0.0_dp, 0.0_dp, 1.0_dp, &
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0.5_dp, 0.5_dp, 1.5_dp, &
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0.0_dp, 1.0_dp, 1.0_dp /), &
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shape(bcc_cell))
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bcc_mat = reshape((/ 0.5_dp, -0.5_dp, 0.5_dp, &
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0.5_dp, 0.5_dp, 0.5_dp, &
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-0.5_dp, 0.5_dp, 0.5_dp /), &
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shape(bcc_mat))
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call matrix_inverse(fcc_mat,3,fcc_inv)
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call matrix_inverse(bcc_mat,3,bcc_inv)
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max_basisnum = 0
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basisnum(:) = 0
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@ -130,6 +150,9 @@ module elements
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end if
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cell_mat(:, 1:8) = fcc_cell + adjustVar(:,1:8)
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cell_mat(:,1:8) = lapa * ((esize-1)*matmul(orient_mat, cell_mat(:,1:8)))
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case('bcc')
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cell_mat(:,1:8) = bcc_cell
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cell_mat(:,1:8) = lapa* ((esize-1)*matmul(orient_mat, cell_mat(:,1:8)))
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case default
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print *, "Element type ", trim(ele_type), " currently not accepted"
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stop
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@ -327,6 +350,8 @@ module elements
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select case(trim(adjustl(element_types(i))))
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case('fcc')
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ng_node(i) = 8
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case('bcc')
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ng_node(i) = 8
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end select
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if(ng_node(i) > max_ng_node) max_ng_node = ng_node(i)
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@ -372,7 +397,7 @@ module elements
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end select
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select case(trim(adjustl(type)))
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case('fcc')
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case('fcc','bcc')
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allocate(a_shape(8))
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!Now loop over all the possible sites
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do it = 1, esize
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@ -161,8 +161,10 @@ module io
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!Calculate total atom number
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write_num = atom_num
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do i = 1,ele_num
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if(type_ele(i) == 'fcc') write_num = write_num + basisnum(lat_ele(i))*size_ele(i)**3
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if(type_ele(i) == 'fcc') write_num = write_num + size_ele(i)**3
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if(type_ele(i) == 'bcc') write_num = write_num + size_ele(i)**3
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end do
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!Write total number of atoms + elements
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write(11, '(i16, a)') write_num, ' atoms'
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!Write number of atom types
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@ -339,6 +341,7 @@ module io
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end do
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close(11)
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!Now we write the vtk file for the elements
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open(unit=11, file='cg_'//trim(adjustl(file)), action='write', status='replace',position='rewind')
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write(11,1)
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write(11,2)
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@ -357,6 +360,7 @@ module io
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write(11,5) ele_num
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do i = 1, ele_num
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if(trim(adjustl(type_ele(i))) == 'fcc') write(11, '(i16)') 12
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if(trim(adjustl(type_ele(i))) == 'bcc') write(11, '(i16)') 12
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end do
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write(11,12) ele_num
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write(11,20)
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@ -64,10 +64,17 @@ module mode_create
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do i = 1, 8
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box_vert(:,i) = duplicate(:)*esize*lattice_space(:)*cubic_cell(:,i) + (origin(:)/lattice_parameter)
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end do
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!Now get the rotated box vertex positions in lattice space. Should be integer units
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box_lat_vert = int(matmul(fcc_inv, matmul(orient_inv, box_vert)))+1
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!Now get the rotated box vertex positions in lattice space. Should be integer units and get the new maxlen
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select case(trim(adjustl(element_type)))
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case('fcc')
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box_lat_vert = int(matmul(fcc_inv, matmul(orient_inv, box_vert)))+1
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maxbd = maxval(matmul(orient,matmul(fcc_mat,box_lat_vert)),2)
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case('bcc')
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box_lat_vert = int(matmul(bcc_inv, matmul(orient_inv, box_vert)))+1
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maxbd = maxval(matmul(orient,matmul(bcc_mat,box_lat_vert)),2)
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end select
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!Find the new maxlen
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maxbd = maxval(matmul(orient,matmul(fcc_mat,box_lat_vert)),2)
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do i = 1, 3
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box_bd(2*i) = maxval(box_vert(i,:)) - 0.25_dp*lattice_space(i)
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box_bd(2*i-1) = origin(i)-0.25_dp*lattice_space(i)
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@ -84,7 +91,12 @@ module mode_create
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box_vert(:,i) = (cubic_cell(:,i)*box_len(:) + origin(:))/lattice_parameter
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end do
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!Now get the rotated box vertex positions in lattice space. Should be integer units
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box_lat_vert = int(matmul(fcc_inv, matmul(orient_inv, box_vert)))+1
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select case(trim(adjustl(element_type)))
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case('fcc')
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box_lat_vert = int(matmul(fcc_inv, matmul(orient_inv, box_vert)))+1
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case('bcc')
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box_lat_vert = int(matmul(bcc_inv, matmul(orient_inv, box_vert)))+1
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end select
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!Now get the box_bd in lattice units
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do i = 1, 3
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@ -118,8 +130,9 @@ module mode_create
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!Call the build function with the correct transformation matrix
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select case(trim(adjustl(element_type)))
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case('fcc')
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call build_with_rhomb(box_lat_vert, fcc_mat)
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case('bcc')
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call build_with_rhomb(box_lat_vert, bcc_mat)
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case default
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print *, "Element type ", trim(adjustl(element_type)), " not accepted in mode create, please specify a supported ", &
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"element type"
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@ -276,13 +289,20 @@ module mode_create
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lattice_space(i) = 0.5_dp * lattice_space(i)
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!Check if one direction is 112
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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.&
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(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.&
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(is_equal(abs(orient(i,3)), abs(orient(i,1))).and.(is_equal(abs(orient(i,2)),2.0_dp*abs(orient(i,3))))))&
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then
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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.&
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(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.&
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(is_equal(abs(orient(i,3)), abs(orient(i,1))).and.(is_equal(abs(orient(i,2)),2.0_dp*abs(orient(i,3))))))&
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then
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lattice_space(i) = 0.5_dp * lattice_space(i)
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end if
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end do
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case('bcc')
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do i = 1, 3
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!Check if the direction is 111
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if((is_equal(abs(orient(i,1)),abs(orient(i,2)))).and.(is_equal(abs(orient(i,2)),abs(orient(i,3))))) then
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lattice_space(i) = 0.5_dp * lattice_space(i)
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end if
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end do
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end select
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