module mode_merge !This module contains the code needed for merging several .mb files together use parameters use atoms use io use subroutines use elements character(len=4) :: dim integer :: in_num, new_starts(2) real(kind=dp) :: shift_vec(3) logical :: shift_flag public contains subroutine merge(arg_pos) integer, intent(out) :: arg_pos integer :: i real(kind=dp) :: displace(3), temp_box_bd(6) print *, '-----------------------Mode Merge---------------------------' shift_flag = .false. shift_vec(:) = 0.0_dp !First we parse the merge command call parse_command(arg_pos) !Now loop over all files and stack them do i = 1, in_num displace(:) = 0.0_dp !The new starts variable dictate where in the atom and element array each new !file starts. This is used for additional options that can be applied to solely !these new atoms/elements that are read in. new_starts(1) = atom_num + 1 new_starts(2) = ele_num + 1 if ((i==1).or.(trim(adjustl(dim)) == 'none')) then call read_in(i, displace, temp_box_bd) call grow_box(temp_box_bd) else select case(trim(adjustl(dim))) case('x') displace(1) = box_bd(2) case('y') displace(2) = box_bd(4) case('z') displace(3) = box_bd(6) end select call read_in(i, displace, temp_box_bd) call grow_box(temp_box_bd) end if if(shift_flag) call shift(new_starts, i) end do return end subroutine merge subroutine parse_command(arg_pos) integer, intent(out) :: arg_pos character(len=100) :: textholder integer :: i, stat, arglen !Get dimension to concatenate along call get_command_argument(2, dim, arglen) if (arglen == 0) STOP "Missing dim in mode_merge command" select case(trim(adjustl(dim))) case('x','y','z','none') continue case default print *, dim, " not accepted as a dimension in mode_merge" stop 3 end select !Get number of files to read in call get_command_argument(3, textholder, arglen) if (arglen == 0) STOP "Number of files to read missing in mode_merge command" read(textholder, *, iostat = stat) in_num if (stat > 0) STOP "Error reading number of files in, must be integer" !Now loop and pull out all files do i = 1, in_num call get_command_argument(3+i, textholder, arglen) if (arglen == 0) STOP "Fewer files to read in then specified" !Make sure this file is readable call get_in_file(textholder) end do !Set argpos accordingly arg_pos = 3+in_num !Now options loop !Check for optional keywords do while(.true.) if(arg_pos > command_argument_count()) exit !Pull out the next argument which should either be a keyword or an option arg_pos=arg_pos+1 call get_command_argument(arg_pos, textholder) textholder=adjustl(textholder) !Choose what to based on what the option string is select case(trim(textholder)) case('shift') shift_flag = .true. do i = 1,3 arg_pos = arg_pos + 1 call get_command_argument(arg_pos, textholder, arglen) if (arglen==0) stop "Missing vector component for shift command" read(textholder, *) shift_vec(i) end do case default !If it isn't an available option to mode merge then we just exit exit end select end do end subroutine parse_command subroutine shift(array_start, filenum) !This subroutine applies a shift to newly added atoms and elements. integer, dimension(2), intent(in) :: array_start integer, intent(in) :: filenum integer :: i, ibasis, inod real(kind=dp), dimension(3) :: current_shift character(len=3) :: alldims alldims = 'xyz' !Calculate the current shift which is the filenum-1 multiplied by the user specified shift current_shift = (filenum-1)*shift_vec print *, "Atoms/elements from file ", trim(adjustl(infiles(filenum))), " are shifted by ", current_shift !First shift all the atoms do i = array_start(1), atom_num r_atom(:,i) = r_atom(:,i) + current_shift end do !Now shift all the elements do i = array_start(2), ele_num do inod = 1, ng_node(lat_ele(i)) do ibasis = 1, basisnum(lat_ele(i)) r_node(:,ibasis, inod, i) = r_node(:,ibasis, inod, i) + current_shift end do end do end do !If we don't include the wrap command then we have to increase the size of the box if(.not.(wrap_flag)) then do i = 1,3 if (alldims(i:i) /= trim(adjustl(dim))) then if (current_shift(i) < -lim_zero) then box_bd(2*i-1) = box_bd(2*i-1) - current_shift(i) else if (current_shift(i) > lim_zero) then box_bd(2*i) = box_bd(2*i) + current_shift(i) end if else if (alldims(i:i) == trim(adjustl(dim))) then box_bd(2*i) = box_bd(2*i) + current_shift(i) end if end do end if end subroutine shift end module mode_merge