parse_aimd_section Module Subroutine

module subroutine parse_aimd_section(unit, config, error)

Arguments

Type IntentOptional Attributes Name
integer, intent(in) :: unit
type(mqc_config_t), intent(inout) :: config
type(error_t), intent(out) :: error

Calls

proc~~parse_aimd_section~~CallsGraph proc~parse_aimd_section parse_aimd_section proc~error_set error_t%error_set proc~parse_aimd_section->proc~error_set proc~strip_comment strip_comment proc~parse_aimd_section->proc~strip_comment

Called by

proc~~parse_aimd_section~~CalledByGraph proc~parse_aimd_section parse_aimd_section interface~parse_aimd_section parse_aimd_section interface~parse_aimd_section->proc~parse_aimd_section proc~read_mqc_file read_mqc_file proc~read_mqc_file->interface~parse_aimd_section program~main main program~main->proc~read_mqc_file

Variables

Type Visibility Attributes Name Initial
integer, private :: eq_pos
integer, private :: io_stat
character(len=MAX_LINE_LEN), private :: key
character(len=MAX_LINE_LEN), private :: line
character(len=MAX_LINE_LEN), private :: value

Source Code

   module subroutine parse_aimd_section(unit, config, error)
      integer, intent(in) :: unit
      type(mqc_config_t), intent(inout) :: config
      type(error_t), intent(out) :: error

      character(len=MAX_LINE_LEN) :: line, key, value
      integer :: io_stat, eq_pos
      do
         read (unit, '(A)', iostat=io_stat) line
         if (io_stat /= 0) then
            call error%set(ERROR_IO, "Unexpected end of file in %aimd section")
            return
         end if

         line = adjustl(line)
         if (len_trim(line) == 0) cycle
         if (line(1:1) == '#' .or. line(1:1) == '!') cycle

         if (trim(strip_comment(line)) == 'end') exit

         eq_pos = index(line, '=')
         if (eq_pos == 0) cycle

         key = adjustl(line(1:eq_pos - 1))
         value = adjustl(line(eq_pos + 1:))

         select case (trim(key))
         case ('dt', 'timestep')
            read (value, *, iostat=io_stat) config%aimd_dt
         case ('nsteps', 'steps')
            read (value, *, iostat=io_stat) config%aimd_nsteps
         case ('initial_temperature', 'temperature')
            read (value, *, iostat=io_stat) config%aimd_initial_temperature
         case ('output_frequency', 'output_freq')
            read (value, *, iostat=io_stat) config%aimd_output_frequency
         case default
            call error%set(ERROR_PARSE, "Unknown key in %aimd section: "//trim(key))
            return
         end select
      end do

   end subroutine parse_aimd_section