display Module Reference

Functions/Subroutines
subroutine, public	pretty_print_exchange (setup, units)
	Subroutine to print atom-atom effective pair interactions to the screen in a human-readable format.
subroutine, public	display_grid (grid, show_borders, title)
	Subroutine to print the current state of the grid to the screen, layer by layer.
subroutine, public	print_centered_message (message, fill_char, newline)
	Centered printing routine

Function/Subroutine Documentation

display_grid()

subroutine, public display::display_grid	(	integer(kind=array_int), dimension(:,:,:,:), intent(in)	grid,
		logical, intent(in), optional	show_borders,
		character(len=*), optional	title )

Subroutine to print the current state of the grid to the screen, layer by layer.

Currently supports the cubic representation of the fcc and

Author

C. D. Woodgate

Date

2020-2023

Parameters

grid	Current simulation configuration
show_borders	Optional argument controlling display of borders
title	Optional argument specifying the title to display

Returns

None

Definition at line 108 of file display.f90.

 
    integer(kind=array_int), intent(in), dimension(:,:,:,:) :: grid
    logical, intent(in), optional :: show_borders
    character(len=*), optional :: title
    logical :: borders
    integer, dimension(4) :: sizes
    integer :: ix, iy, iz
    character(len=1) :: c
    character(len=4), parameter :: clrstr = char(27)//'[2j'
 
    borders = .true.
 
    if (present(show_borders)) borders = show_borders
 
    write(*,'(a)') clrstr
 
    sizes = shape(grid)
    if (present(title)) then
      write(*, '(a)') title
    end if
 
    do iz = sizes(4), 1, -1
 
      write(*, '(a, I2)') 'Layer for z = ', iz
 
      if (borders) write(*, '(a)') repeat('=', sizes(2)+2)
 
      do iy = sizes(3), 1, -1
        if (borders) write(*, '(a)', advance='no') '|'
        do ix = 1, sizes(2)
          if (grid(1,ix,iy,iz) .ne. 0) then
            write(c, '(I1)') grid(1,ix, iy, iz)
          else
            c = ' '
          end if
          write(*, '(a)', advance='no') c
        end do
        if (borders) write(*, '(a)', advance='no') '|'
        write(*, '(a)') ''
      end do
      if (borders) write(*, '(a)') repeat('=', sizes(2)+2)
    end do
 

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pretty_print_exchange()

subroutine, public display::pretty_print_exchange	(	type(run_params), intent(in)	setup,
		character(len=*), optional	units )

Subroutine to print atom-atom effective pair interactions to the screen in a human-readable format.

User has choice of units to use. Default is meV, but also support mRy.

Author

C. D. Woodgate

Date

2020-2023

Parameters

setup	Derived type containing simulation parameters
units	Optional argument specifying the units to use

Returns

None

Definition at line 36 of file display.f90.

    integer :: i,j,k
    character(len=*), optional :: units
    character(len=10) :: aunits
    type(run_params), intent(in) :: setup
 
    ! Can do mRy or meV, but default is meV
    if (present(units)) then
      aunits = units
    else
      aunits = 'meV'
    end if
 
    ! Case mRy
    if (trim(aunits) .eq. 'mRy') then
      write(*,"(x,'V_ij to be used in calculation (mRy):',/)") 
      do i=1, setup%interaction_range
        write(*,'(a, I2, a, a)') ' Interchange interaction on shell: ', i, new_line('a')
          write(*, '(A)', advance='no') ' '
        do j=1, setup%n_species
          write(*, '(A, A)', advance='no') '          ', setup%species_names(j)
        end do
          write(*, '(A)', advance='yes') ''
        do j=1, setup%n_species
          write(*, '(A, A)', advance='no') ' ', setup%species_names(j)
          do k=1, setup%n_species
            write(*, '(A, F8.3, A)', advance='no') '  ', 1000*v_ex(k,j,i), '  '
            if (k .eq. setup%n_species) write(*,'(a)') ''
          end do
          if (j .eq. setup%n_species) write(*,'(a)') ''
        end do
      end do
      write(*,'(a)') ''
    ! Case meV
    else if (trim(aunits) .eq. 'meV') then
      write(*,"(x,'V_ij to be used in calculation (meV):',/)") 
      do i=1, setup%interaction_range
        write(*,'(a, I2, a, a)') ' Interchange interaction on shell: ', i, new_line('a')
          write(*, '(A)', advance='no') ' '
        do j=1, setup%n_species
          write(*, '(A, A)', advance='no') '          ', setup%species_names(j)
        end do
          write(*, '(A)', advance='yes') ''
        do j=1, setup%n_species
          write(*, '(A, A)', advance='no') ' ', setup%species_names(j)
          do k=1, setup%n_species
            write(*, '(A, F8.3, A)', advance='no') '  ', 1000*ry_to_ev*v_ex(k,j,i), '  '
            if (k .eq. setup%n_species) write(*,'(a)') ''
          end do
          if (j .eq. setup%n_species) write(*,'(a)') ''
        end do
      end do
      write(*,'(a)') ''
    end if
 

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print_centered_message()

subroutine, public display::print_centered_message	(	character(len=*), intent(in)	message,
		character(len=*), intent(in)	fill_char,
		logical, optional	newline )

Centered printing routine

This routine prints centered text with user specified filler either side of printed message. e.g. "----- Output -----". Optional argument controls whether a newline is inserted.

Parameters

message	String to be printed
fill_char	String to be used to fill message (can be " ")
newline	If True, a newline is printed after the message. If False, not.

Returns

None

Author

H. J. Naguszewski

C. D. Woodgate

Date

2025

Definition at line 168 of file display.f90.

    implicit none
    character(len=*), intent(in) :: message, fill_char
    logical, optional :: newline
    character(len=72) :: output_str
    logical :: anewline
    integer :: num_fill_chars
 
    if (present(newline)) then
      anewline = newline
    else
      anewline = .false.
    end if
 
    ! Calculate the number of fill characters needed on each side
    num_fill_chars = (72 - len_trim(message) - 2) / 2
 
    ! Construct the formatted string with fill characters on both sides
    output_str = repeat(fill_char, num_fill_chars) // " " // message // " " // repeat(fill_char, num_fill_chars)
 
    ! If there's an odd number of fill characters, we need to add one more to the right side
    if (mod(72 - len_trim(message) - 2, 2) /= 0) then
        output_str = output_str // fill_char
    end if
 
    ! Write formatted output
    if (anewline) then
      write(6, '(A,/)') output_str
    else
      write(6, '(A)') output_str
    end if