Contains routines to read and write restart files. More...

Functions/Subroutines
subroutine	write_res_nml (i_qoi, i_par, auto, guess)
	Writes the restart file res_nml.txt, using the current states of simulation variables. More...

subroutine	read_res_nml (res)
	Reads the RESTART namelist in res_nml.txt. Assigns the input data to the corresponding variables in the restart derived type instance 'res'. More...

subroutine	error_check (ierr)
	Checks error status at each point of the NetCDF read. More...

subroutine	read_energies (filename, energies, variances, accept_rates)
	Reads restart files with energies, variances and acceptence arrays. More...

subroutine	read_energies_h2plus (filename, energies, variances, accept_rates, c_array)
	Reads restart files with energies, variances and acceptence arrays. Also reads one extra array of optimized 'c' parameters for H2plus problem. More...

subroutine	read_energies_h2 (filename, energies, variances, accept_rates, a_array, b_array)
	Reads restart files with energies, variances and acceptence arrays. Also reads two extra arrays of optimized parameters ('a' and 'beta') for H2 problem. More...

Variables
integer	fu
	To store LUN of files during i/o. More...

integer	rc
	To capture error states during file i/o. More...

Detailed Description

Contains routines to read and write restart files.

Contains subroutines to read and write the RESTART namelist in the res_nml.txt restart file. Also contains subroutines that read the NetCDF files storing the restart history of either total energies or parameter energies.

Function/Subroutine Documentation

◆ write_res_nml()

subroutine restart_fns::write_res_nml	(	integer(int32), intent(in)	i_qoi,
		integer(int32), intent(in), optional	i_par,
		logical, intent(in), optional	auto,
		real(real64), intent(in), optional	guess
	)

Writes the restart file res_nml.txt, using the current states of simulation variables.

Parameters

[in]	iqoi	Index of last grid point of alpha (for QHO)or bond (for H2plus or H2)
[in]	auto	Boolean indicating if auto_params is turned on or not (for H2plus or H2)
[in]	i_par	Index of last grid-point or auto-search iteration of c or beta (for H2plus or H2)
[in]	guess	For auto-search, last guess value for c or beta (for H2plus or H2)

Definition at line 47 of file restart_fns.f90.

  
         ! Uses the following global variables: p_system, p
         ! Local variables
         integer(int32), intent(in)           :: i_qoi     ! current index on alpha (for QHO) or bond (for Hyd) grid
         integer(int32), optional, intent(in) :: i_par     ! current index of c (for H2plus) or beta (for H2)
         logical, optional,intent(in)         :: auto      ! indicates if auto_params is turned on, for H2plus or H2
         real(real64), optional, intent(in)   :: guess     ! for auto-search, current guess value for c (for H2plus) or beta (for H2)
         type(restart_type) :: res
         
         ! Define the namelists
         namelist /restart/ res
  
         ! Store grid point of quantity of interest (qoi)
         res%i_qoi = i_qoi
  
         ! Check if the required optional parameters are present, and store them in res
         if (p_system=='H2plus' .or. p_system=='H2') then
  
             if (.not.(present(i_par))) error stop 'Error: Missing "i_par" input to function write_res_nml().'
             res%i_par = i_par
  
             if (.not.(present(auto))) error stop 'Error: Missing "auto" input to function write_res_nml().'
             res%auto = auto
         
             if (auto) then
                 if (.not.(present(guess))) error stop 'Error: Missing "guess" input to function write_res_nml().'
                 res%guess = guess
             endif
  
         endif
  
         ! Open the res_nml.txt file
         open(action='write', file=resfile_nml, iostat=rc, newunit=fu)
  
         ! Write the RESTART namelist
         write(nml=restart, iostat=rc, unit=fu)
         if (rc /= 0) then
             error stop 'Error: Invalid RESTART namelist defined in function write_res_nml().'
         end if
         
         ! Close the res_nml.txt file
         close(fu)
  

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◆ read_res_nml()

subroutine restart_fns::read_res_nml ( type(restart_type), intent(out) res )

Reads the RESTART namelist in res_nml.txt. Assigns the input data to the corresponding variables in the restart derived type instance 'res'.

Parameters

[out] resvals Instance of restart_type, to store restart parameter values

Definition at line 110 of file restart_fns.f90.

  
         ! Local variables
         type(restart_type), intent(out) :: res
  
         ! Define the namelist
         namelist /restart/ res
  
         ! Check if file exists
         inquire(file=resfile_nml, iostat=rc)
         if (rc /= 0) then
             print*, 'Searched for file ', resfile_nml, ' .'
             error stop 'Error: This restart file is not present in the current directory.'
         end if
  
         ! Open the file
         open(action='read', file=resfile_nml, iostat=rc, newunit=fu)
  
         ! Read the RESTART namelist
         read(nml=restart, iostat=rc, unit=fu)
         if (rc /= 0) then
             error stop 'Error: Invalid RESTART namelist in "res_nml.txt".'
         end if
         
         ! Close the file
         close(fu)
  

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◆ error_check()

subroutine restart_fns::error_check ( integer, intent(in) ierr )

Checks error status at each point of the NetCDF read.

Will print error message/code corresponding to ierr input. Copied from module write_netCDF.f90.

Parameters

[in] ierr Internal error value

Definition at line 152 of file restart_fns.f90.

         integer,intent(in) :: ierr
         if (ierr /= nf90_noerr) then
             print*, trim(nf90_strerror(ierr))
             return
         endif

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◆ read_energies()

subroutine restart_fns::read_energies	(	character(len=*), intent(in)	filename,
		real(real64), dimension(:), intent(out)	energies,
		real(real64), dimension(:), intent(out)	variances,
		real(real64), dimension(:), intent(out)	accept_rates
	)

Reads restart files with energies, variances and acceptence arrays.

Assigns the data arrays it reads to the corresponding array variables passed to it.

Parameters

[in]	filename	Name of the NetCDF restart file with required energies
[in]	energies	Array to store restart energies
[in]	variances	Array to store restart variances
[in]	accept_rates	Array to store restart acceptence rates

Definition at line 176 of file restart_fns.f90.

  
         ! Local variables
         character(len=*), intent(in) :: filename
         real(real64), dimension(:), intent(out) :: energies, variances, accept_rates
         integer :: ierr, file_id, var_id
  
         ! Check if file exists
         inquire(file=filename, iostat=rc)
         if (rc /= 0) then
             print*, 'Searched for file ', filename, ' .'
             error stop 'Error: This restart file is not present in the current directory.'
         end if
  
         ! Open restart netCDF file
         ierr = nf90_open(filename, nf90_nowrite, file_id)
         call error_check(ierr)
  
         ! Get var_id for energies
         ierr = nf90_inq_varid(file_id, "total_energies", var_id)
         call error_check(ierr)
  
         ! Read the energies
         ierr = nf90_get_var(file_id, var_id, energies)
         call error_check(ierr)
  
         ! Get var_id for variances
         ierr = nf90_inq_varid(file_id, "Uncertainties", var_id)
         call error_check(ierr)
  
         ! Read the variances
         ierr = nf90_get_var(file_id, var_id, variances)
         call error_check(ierr)
  
         ! Get attribute accept_rate
         ierr = nf90_get_att(file_id, nf90_global, "accept_rate", accept_rates)
         call error_check(ierr)
         
         ! Close the file
         ierr = nf90_close(file_id)
         call error_check(ierr)
  

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◆ read_energies_h2plus()

subroutine restart_fns::read_energies_h2plus	(	character(len=*), intent(in)	filename,
		real(real64), dimension(:), intent(out)	energies,
		real(real64), dimension(:), intent(out)	variances,
		real(real64), dimension(:), intent(out)	accept_rates,
		real(real64), dimension(:), intent(out)	c_array
	)

Reads restart files with energies, variances and acceptence arrays. Also reads one extra array of optimized 'c' parameters for H2plus problem.

Assigns the data arrays it reads to the corresponding array variables passed to it.

Parameters

[in]	filename	Name of the NetCDF restart file with required energies
[in]	energies	Array to store restart energies
[in]	variances	Array to store restart variances
[in]	accept_rates	Array to store restart acceptence rates
[in]	c_array	Array to store optimized c-values for each bondlength

Definition at line 238 of file restart_fns.f90.

  
         ! Local variables
         character(len=*), intent(in) :: filename
         real(real64), dimension(:), intent(out) :: energies, variances, accept_rates, c_array
         integer :: ierr, file_id, var_id
  
         ! Check if file exists
         inquire(file=filename, iostat=rc)
         if (rc /= 0) then
             print*, 'Searched for file ', filename, ' .'
             error stop 'Error: This restart file is not present in the current directory.'
         end if
  
         ! Open restart netCDF file
         ierr = nf90_open(filename, nf90_nowrite, file_id)
         call error_check(ierr)
  
         ! Get var_id for energies
         ierr = nf90_inq_varid(file_id, "total_energies", var_id)
         call error_check(ierr)
  
         ! Read the energies
         ierr = nf90_get_var(file_id, var_id, energies)
         call error_check(ierr)
  
         ! Get var_id for variances
         ierr = nf90_inq_varid(file_id, "Uncertainties", var_id)
         call error_check(ierr)
  
         ! Read the variances
         ierr = nf90_get_var(file_id, var_id, variances)
         call error_check(ierr)
  
         ! Get var_id for c_array
         ierr = nf90_inq_varid(file_id, "Parameter_array", var_id)
         call error_check(ierr)
  
         ! Read the c_array
         ierr = nf90_get_var(file_id, var_id, c_array)
         call error_check(ierr)
  
         ! Get attribute accept_rate
         ierr = nf90_get_att(file_id, nf90_global, "accept_rate", accept_rates)
         call error_check(ierr)
         
         ! Close the file
         ierr = nf90_close(file_id)
         call error_check(ierr)
  

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◆ read_energies_h2()

subroutine restart_fns::read_energies_h2	(	character(len=*), intent(in)	filename,
		real(real64), dimension(:), intent(out)	energies,
		real(real64), dimension(:), intent(out)	variances,
		real(real64), dimension(:), intent(out)	accept_rates,
		real(real64), dimension(:), intent(out)	a_array,
		real(real64), dimension(:), intent(out)	b_array
	)

Reads restart files with energies, variances and acceptence arrays. Also reads two extra arrays of optimized parameters ('a' and 'beta') for H2 problem.

Assigns the data arrays it reads to the corresponding array variables passed to it.

Parameters

[in]	filename	Name of the NetCDF restart file with required energies
[in]	energies	Array to store restart energies
[in]	variances	Array to store restart variances
[in]	accept_rates	Array to store restart acceptence rates
[in]	a_array	Array to store optimized a-values for each bondlength
[in]	b_array	Array to store optimized beta-values for each bondlength

Definition at line 309 of file restart_fns.f90.

  
         ! Local variables
         character(len=*), intent(in) :: filename
         real(real64), dimension(:), intent(out) :: energies, variances, accept_rates, a_array, b_array
         integer :: ierr, file_id, var_id
  
         ! Check if file exists
         inquire(file=filename, iostat=rc)
         if (rc /= 0) then
             print*, 'Searched for file ', filename, ' .'
             error stop 'Error: This restart file is not present in the current directory.'
         end if
  
         ! Open restart netCDF file
         ierr = nf90_open(filename, nf90_nowrite, file_id)
         call error_check(ierr)
  
         ! Get var_id for energies
         ierr = nf90_inq_varid(file_id, "total_energies", var_id)
         call error_check(ierr)
  
         ! Read the energies
         ierr = nf90_get_var(file_id, var_id, energies)
         call error_check(ierr)
  
         ! Get var_id for variances
         ierr = nf90_inq_varid(file_id, "Uncertainties", var_id)
         call error_check(ierr)
  
         ! Read the variances
         ierr = nf90_get_var(file_id, var_id, variances)
         call error_check(ierr)
  
         ! Get var_id for a_array
         ierr = nf90_inq_varid(file_id, "Parameter_a_array", var_id)
         call error_check(ierr)
  
         ! Read the a_array
         ierr = nf90_get_var(file_id, var_id, a_array)
         call error_check(ierr)
  
         ! Get var_id for b_array
         ierr = nf90_inq_varid(file_id, "Parameter_beta_array", var_id)
         call error_check(ierr)
  
         ! Read the b_array
         ierr = nf90_get_var(file_id, var_id, b_array)
         call error_check(ierr)
  
         ! Get attribute accept_rate
         ierr = nf90_get_att(file_id, nf90_global, "accept_rate", accept_rates)
         call error_check(ierr)
         
         ! Close the file
         ierr = nf90_close(file_id)
         call error_check(ierr)
  

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Variable Documentation

◆ fu

integer restart_fns::fu

To store LUN of files during i/o.

Definition at line 23 of file restart_fns.f90.

23 integer :: fu

◆ rc

integer restart_fns::rc

To capture error states during file i/o.

Definition at line 24 of file restart_fns.f90.

24 integer :: rc

Functions/Subroutines

Variables

Detailed Description

Function/Subroutine Documentation

◆ write_res_nml()

◆ read_res_nml()

◆ error_check()

◆ read_energies()

◆ read_energies_h2plus()

◆ read_energies_h2()

Variable Documentation

◆ fu

◆ rc