First working version of reading in .cac format. Works for two separate orientations
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@ -34,7 +34,7 @@ subroutine call_option(option, arg_pos)
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case('-delete')
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call run_delete(arg_pos)
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case('-set_cac')
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arg_pos = arg_pos+3
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arg_pos=arg_pos +3
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case default
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print *, 'Option ', trim(adjustl(option)), ' is not currently accepted.'
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stop 3
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@ -646,7 +646,7 @@ module elements
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if ((basisnum(j) == in_bnum).and.(ng_node(j) == in_ngnodes).and.(is_equal(lapa(j),in_lapa))) then
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!Now check lattice level variables
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do ibasis = 1, basisnum(j)
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if(basis_type(ibasis,j) /= in_btypes(ibasis)) cycle old_loop
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if(basis_type(ibasis,j) /= in_btypes(ibasis)) cycle lat_loop
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end do
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lat_type = j
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exit lat_loop
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@ -657,9 +657,10 @@ module elements
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if( lat_type == 0) then
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lattice_types = lattice_types + 1
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basisnum(lattice_types) = in_bnum
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basis_types(:,lattice_types) = in_btypes
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basis_type(:,lattice_types) = in_btypes
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ng_node(lattice_types) = in_ngnodes
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lapa(lattice_types) = in_lapa
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lat_type = lattice_types
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end if
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end subroutine lattice_map
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54
src/io.f90
54
src/io.f90
@ -591,7 +591,7 @@ module io
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end if
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select case(temp_infile(scan(temp_infile,'.',.true.)+1:))
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case('restart', 'mb')
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case('restart', 'mb', 'cac')
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infilenum=infilenum+1
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infiles(infilenum) = temp_infile
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exit
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@ -618,6 +618,8 @@ module io
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call read_mb(infiles(i), displace, temp_box_bd)
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case('restart')
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call read_pycac(infiles(i), displace, temp_box_bd)
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case('cac')
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call read_lmpcac(infiles(i), displace, temp_box_bd)
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case default
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print *, "The extension ", trim(adjustl(outfiles(i)(scan(outfiles(i),'.',.true.)+1:))), &
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" is not accepted for writing. Please select from: mb and try again"
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@ -956,10 +958,11 @@ module io
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real(kind=dp), dimension(3), intent(in) :: displace
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real(kind = dp), dimension(6), intent(out) :: temp_box_bd
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character(len=100) :: textholder, element_type, esize
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character(len=100) :: textholder, element_type
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character(len=2) :: atom_species
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integer :: i, j, k, ele_in, type_in, type_map(10), in_basis, node_types(10,8), inod, ibasis, in_basis_types(10)
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real(kind=dp) :: mass, r_in(3,10,8), lat_vec(3,3), in_ori(3,3), temp_box_bd(6), newdisplace(3)
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integer :: i, j, k, ele_in, type_in, type_map(10), in_basis, node_types(10,8), inod, ibasis, in_basis_types(10), esize, &
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lat_type
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real(kind=dp) :: mass, r_in(3,10,8), lat_vec(3,3), in_ori(3,3), newdisplace(3)
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!First check to make sure that we have set the needed variables
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if(is_equal(in_lapa,0.0_dp).or.(in_lattice_type=='')) then
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@ -969,22 +972,21 @@ module io
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!Open the file
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open(unit=11, file=trim(adjustl(file)), action='read',position='rewind')
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!Now initialiaze some important variables
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max_basis_num = 10
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!Now initialiaze some important variables if they aren't defined
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if (max_basisnum==0) max_basisnum = 10
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if (max_ng_node==0) max_ng_node=8
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!Read header information
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read(11, *) textholder
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read(11, *) textholder
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!Read number of elements
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read(11, *) ele_in, textholder
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read(11, *) type_in, textholder
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!Read box_boundaries
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read(11,*) textholder
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read(11,*) temp_box_bd(1:2), texholder
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read(11,*) temp_box_bd(3:4), texholder
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read(11,*) temp_box_bd(5:6), texholder
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read(11,*) temp_box_bd(1:2), textholder
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read(11,*) temp_box_bd(3:4), textholder
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read(11,*) temp_box_bd(5:6), textholder
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!Shift the box boundaries if needed
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do i = 1, 3
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@ -1016,7 +1018,6 @@ module io
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!Read useless information
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read(11,*) textholder
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read(11,*) textholder
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!Read atomic masses
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do i = 1, type_in
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@ -1026,13 +1027,11 @@ module io
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end do
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!Read useless info
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do i = 1, 3
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read(11,*) textholder
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end do
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read(11,*) textholder
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!Start the reading loop
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do i = 1, ele_in
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read(11,*) j, ele, element_type, in_basis, esize
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read(11,*) j, element_type, in_basis, esize
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!Check to see if we need to grow the max_basis_num
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select case(trim(adjustl(element_type)))
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case('Eight_Node')
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@ -1044,10 +1043,10 @@ module io
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!Now calculate the lattice vectors and shift the nodal points from the corners to the center of the unit cell
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!Please check the nodal numbering figure in the readme in order to understand which nodes are used for the
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!calculation
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lat_vec(:,1) = (r_node(:,1,2) - r_node(:,1,1))/esize
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lat_vec(:,2) = (r_node(:,1,4) - r_node(:,1,1))/esize
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lat_vec(:,3) = (r_node(:,1,5) - r_node(:,1,1))/esize
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lat_vec(:,1) = (r_in(:,1,2) - r_in(:,1,1))/(2*esize)
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lat_vec(:,2) = (r_in(:,1,4) - r_in(:,1,1))/(2*esize)
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lat_vec(:,3) = (r_in(:,1,5) - r_in(:,1,1))/(2*esize)
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!Now shift all the nodal positions
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select case(trim(adjustl(in_lattice_type)))
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case('fcc','FCC')
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@ -1068,7 +1067,7 @@ module io
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call lattice_map(in_basis, in_basis_types, 8, in_lapa, lat_type)
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!Now add the element
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call add_element(in_lattice_type, esize, lat_type, sub_box_num, r_in)
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call add_element(in_lattice_type, esize, lat_type, sub_box_num, r_in(:,1:max_basisnum,1:max_ng_node))
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case('Atom')
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read(11, *) inod, ibasis, in_basis_types(ibasis), r_in(:,1,1)
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@ -1082,17 +1081,24 @@ module io
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!This code parses input values
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integer, intent(in) :: apos
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integer :: arglen, arg_pos
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character(len=100) :: textholder
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arg_pos = apos + 1
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call get_command_argument(arg_pos, in_lapa, arglen)
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call get_command_argument(arg_pos, textholder, arglen)
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if (arglen==0) then
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print *, "Missing lattice parameter for set_input_lat"
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end if
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read(textholder,*) in_lapa
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print *, in_lapa
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arg_pos = arg_pos + 1
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call get_command_argument(arg_pos, in_lattice_type, arglen)
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call get_command_argument(arg_pos, textholder, arglen)
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if (arglen==0) then
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print *, "Missing lattice type for set_input_lat"
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end if
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end subroutine set_input_lat(arg_pos)
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read(textholder,*) in_lattice_type
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print *, in_lattice_type
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end subroutine set_cac
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end module io
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@ -61,10 +61,8 @@ program main
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case('-wrap')
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wrap_flag=.true.
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!This gives necessary information in order to correctly read .cac files
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case('-set_cac')
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call set_cac(i)
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end select
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end do
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!Determine if a mode is being used and what it is. The first argument has to be the mode
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