metropolis_output Module Reference

Functions/Subroutines
subroutine, public	energy_trajectory_writer (filename, step_number, energy)
	Subroutine to write energy of a Metropolis simulation trajectory to a plain text file.
subroutine, public	asro_trajectory_writer (filename, step_number, asro)
	Subroutine to write ASRO of a Metropolis simulation trajectory to a plain text file.
subroutine, public	diagnostics_writer (filename, temps, energies, c, acceptance)
	Subroutine to write outputs of a Metropolis simulation to plain text file.

Function/Subroutine Documentation

asro_trajectory_writer()

subroutine, public metropolis_output::asro_trajectory_writer	(	character(len=*), intent(in)	filename,
		integer	step_number,
		real(real64), dimension(:,:,:)	asro )

Subroutine to write ASRO of a Metropolis simulation trajectory to a plain text file.

Author

C. D. Woodgate

Date

2019-2025

Parameters

filename	Name of file to which to write
step_number	Index of current MC trial step
energy	Simulation energy to write

Returns

None

Definition at line 66 of file metropolis_output.f90.

 
    character(len=*), intent(in) :: filename
    integer :: step_number, i, j, k
    integer, dimension(3) :: asro_size
    real(real64), dimension(:,:,:) :: asro
    logical :: exist
 
    asro_size = shape(asro)
 
    inquire(file=filename, exist=exist)
    if (exist) then
      open(7, file=filename, status="old", position="append", action="write")
    else
      open(7, file=filename, status="new", action="write")
      write(7, *) '# step_number ASRO'
    end if
 
    write(7,"(I13,x,f20.10,x)", advance='no') step_number
 
    do k=1, asro_size(3)
      do j=1, asro_size(2)
        do i=1, asro_size(1)
          write(7,"(f8.5,x)", advance='no') asro(i,j,k)
        end do
      end do
    end do
 
    write(7,"(x)", advance='yes')
 
    close(7)
 

diagnostics_writer()

subroutine, public metropolis_output::diagnostics_writer	(	character(len=*), intent(in)	filename,
		real(real64), dimension(:), intent(in), allocatable	temps,
		real(real64), dimension(:), intent(in), allocatable	energies,
		real(real64), dimension(:), intent(in), allocatable	c,
		real(real64), dimension(:), intent(in), allocatable	acceptance )

Subroutine to write outputs of a Metropolis simulation to plain text file.

Author

C. D. Woodgate

Date

2019-2025

Parameters

filename	Name of file to which to write
temps	Array of simulation temperatures
energies	Array of simulation energies
C	Array of simulation heat capacities
acceptance	Array of simulation heat capacities

Returns

None

Definition at line 113 of file metropolis_output.f90.

 
    ! Filename to which to write
    character(len=*), intent(in) :: filename
 
    real(real64), allocatable, dimension(:), intent(in) :: &
                            temps, energies, C, acceptance
 
    integer :: i, n_steps
 
    n_steps = size(energies)
 
    open(unit=7, file=filename)
 
    write(7, *) '# T E C acceptance_rate'
 
    do i=1, n_steps
      write(7,'(F8.1,2X,F24.15,2X,F24.15,2X,F6.4)') temps(i), energies(i), c(i), acceptance(i)
    end do
 
    close(7)
 

energy_trajectory_writer()

subroutine, public metropolis_output::energy_trajectory_writer	(	character(len=*), intent(in)	filename,
		integer	step_number,
		real(real64)	energy )

Subroutine to write energy of a Metropolis simulation trajectory to a plain text file.

Author

C. D. Woodgate

Date

2019-2025

Parameters

filename	Name of file to which to write
step_number	Index of current MC trial step
energy	Simulation energy to write

Returns

None

Definition at line 34 of file metropolis_output.f90.

 
    character(len=*), intent(in) :: filename
    integer :: step_number
    real(real64) :: energy
    logical :: exist
 
    inquire(file=filename, exist=exist)
    if (exist) then
      open(7, file=filename, status="old", position="append", action="write")
    else
      open(7, file=filename, status="new", action="write")
      write(7, *) '# step_number E'
    end if
 
    write(7,"(I13,x,f20.10,x)") step_number, energy
 
    close(7)