input_parser Module Reference

Contains routines that read the input file params.txt. More...

Functions/Subroutines
subroutine	read_control (p_system, run_equil, run_restart, write_restart, restart_num, write_chains, write_log)
	Reads the CONTROL namelist in params.txt and assigns its data to the corresponding global variables defined in the shared_data module. More...
subroutine	read_qho (QHO)
	Reads the PARAMETER namelist in params.txt for the QHO system. Assigns the input data to the corresponding variables in the QHO derived type. More...
subroutine	read_h2plus (H2plus)
	Reads the PARAMETER namelist in params.txt for the H2 ion system. Assigns the input data to the corresponding variables in the QHO derived type. More...
subroutine	read_h2 (H2)
	Reads the PARAMETER namelist in params.txt for the H2 molecule system. Assigns the input data to the corresponding variables in the QHO derived type. More...
subroutine	read_inputs ()
	Main input parser function that reads the input file params.txt and calls the required namelist parser subroutines, depending on the system. More...

Detailed Description

Contains routines that read the input file params.txt.

Contains subroutines to read the CONTROL namelist and the PARAMETERS namelist for each system respectively. Includes a driver function that handles the input file params.txt. For restart runs, the driver function also ensures that the RESTART namelist from, restart file res_nml.txt, is read into the program.

Function/Subroutine Documentation

read_control()

subroutine input_parser::read_control	(	character(len=10), intent(out)	p_system,
		logical, intent(out)	run_equil,
		logical, intent(out)	run_restart,
		logical, intent(out)	write_restart,
		integer(int32), intent(out)	restart_num,
		logical, intent(out)	write_chains,
		logical, intent(out)	write_log
	)

Reads the CONTROL namelist in params.txt and assigns its data to the corresponding global variables defined in the shared_data module.

Parameters

[out]	p_system	System of interest: QHO, H2plus, H2
[out]	run_equil	Tag for equilibration runs
[out]	run_restart	Tag for restart runs
[out]	write_restart	Tag for writing restart files
[out]	restart_num	Interval of MMC loops between writing restart files
[out]	write_chains	Tag to write final MMC chains
[out]	write_log	Tag to write logfile

Definition at line 48 of file input_parser.f90.

 
        ! Local variables
        character(len=10), intent(out) :: p_system
        logical, intent(out) :: run_equil, run_restart, write_restart, write_chains, write_log
        integer(int32), intent(out) :: restart_num    
 
        ! Define the namelist
        namelist /control/ p_system, run_equil, run_restart, write_restart, restart_num, write_chains, write_log
 
        ! Read the namelist
        read(nml=control, iostat=rc, unit=fu)
        if (rc /= 0) then
            error stop 'Error: Invalid CONTROL namelist format in file "params.txt".'
        end if
        

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read_qho()

subroutine input_parser::read_qho

(

type(qho_type), intent(out)

QHO

)

Reads the PARAMETER namelist in params.txt for the QHO system. Assigns the input data to the corresponding variables in the QHO derived type.

Parameters

[in]

QHO

Instance of QHO_type, to store input parameter values

Definition at line 77 of file input_parser.f90.

 
        ! Local variables
        type(QHO_type), intent(out) :: QHO
 
        ! Define the namelist
        namelist /parameters/ qho
 
        ! Read the namelist
        read(nml=parameters, iostat=rc, unit=fu)
        if (rc /= 0) then
            error stop 'Error: Invalid PARAMETERS namelist for QHO p_system in file "params.txt".'
        end if
        

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read_h2plus()

subroutine input_parser::read_h2plus

(

type(h2plus_type), intent(out)

H2plus

)

Reads the PARAMETER namelist in params.txt for the H2 ion system. Assigns the input data to the corresponding variables in the QHO derived type.

Parameters

[in]

QHO

Instance of QHO_type, to store input parameter values

Definition at line 104 of file input_parser.f90.

 
        ! Local variables
        type(H2plus_type), intent(out) :: H2plus
 
        ! Define the namelist
        namelist /parameters/ h2plus
 
        ! Read the namelist
        read(nml=parameters, iostat=rc, unit=fu)
        if (rc /= 0) then
            error stop 'Error: Invalid PARAMETERS namelist for H2plus p_system in file "params.txt".'
        end if
        

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read_h2()

subroutine input_parser::read_h2

(

type(h2_type), intent(out)

H2

)

Reads the PARAMETER namelist in params.txt for the H2 molecule system. Assigns the input data to the corresponding variables in the QHO derived type.

Parameters

[in]

QHO

Instance of QHO_type, to store input parameter values

Definition at line 131 of file input_parser.f90.

 
        ! Local variables
        type(H2_type), intent(out) :: H2
 
        ! Define the namelist
        namelist /parameters/ h2
 
        ! Read the namelist
        read(nml=parameters, iostat=rc, unit=fu)
        if (rc /= 0) then
            error stop 'Error: Invalid PARAMETERS namelist for H2 p_system in file "params.txt".'
        end if
        

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read_inputs()

subroutine input_parser::read_inputs

Main input parser function that reads the input file params.txt and calls the required namelist parser subroutines, depending on the system.

This subroutine also sets the default parameters for equilibration runs, and calls the restart namelist reader when required.

Definition at line 164 of file input_parser.f90.

 
        ! Check if file 'params.txt' exists
        inquire(file='params.txt', iostat=rc)
        if (rc /= 0) then
            error stop 'Error: Input file "params.txt" does not exist.'
        end if
 
        ! Open the params.txt file
        open(action='read', file='params.txt', iostat=rc, newunit=fu)
 
        ! Read CONTROL namelist
        call read_control(p_system, run_equil, run_restart, write_restart, restart_num, write_chains, write_log)
 
        ! If p_system='test', return to main
        if (trim(p_system)=='test') then
            return
        endif
        
        ! For equilibration runs, modify the default steps
        if (run_equil) then
            select case (trim(p_system))
            case ('QHO')
                qho%steps = d_eqsteps_qho
            case ('H2plus')
                h2plus%steps = d_eqsteps_h2plus
            case ('H2')
                h2%steps = d_eqsteps_h2
            case default
                error stop 'Error: Invalid system definition.'
            end select
        endif
 
        ! Read PARAMETERS namelist of the defined problem
        select case (trim(p_system))
        case ('QHO')
            call read_qho(qho)
        case ('H2plus')
            call read_h2plus(h2plus)
        case ('H2')
            call read_h2(h2)
        case default
            error stop 'Error: Invalid system definition.'
        end select
 
        ! Close the params.txt file
        close(fu)
 
        ! For equilibration runs, ensure burn_step=0 & thin_step=1
        if (run_equil) then
            select case (trim(p_system))
            case ('QHO')
                qho%burn_step = 0
                qho%thin_step = 1
            case ('H2plus')
                h2plus%burn_step = 0
                h2plus%thin_step = 1
            case ('H2')
                h2%burn_step = 0
                h2%thin_step = 1
            case default
                error stop 'Error: Invalid system definition.'
            end select
        endif
 
        ! Find run steps and thin step for checks
        select case (trim(p_system))
        case ('QHO')
            run_steps = qho%steps - qho%burn_step
            tstep = qho%thin_step
        case ('H2plus')
            run_steps = h2plus%steps - h2plus%burn_step
            tstep = h2plus%thin_step
        case ('H2')
            run_steps = h2%steps - h2%burn_step
            tstep = h2%thin_step
        case default
            error stop 'Error: Invalid system definition.'
        end select
 
        ! For restart runs
        if (run_restart) then
 
            ! Read RESTART namelist
            call read_res_nml(res)
 
            ! Update grid-loop start values
            if (trim(p_system) == 'QHO') then
                alpha_start = res%i_qoi
            else 
                bond_start = res%i_qoi
                if (res%auto) then
                    ! For auto-search routines
                    auto_start = res%i_par
                else 
                    ! For grid-search routines
                    grid_start = res%i_par
                endif
 
            endif
 
            ! Print restarts header.
            if (my_rank==0) then
                write(*, "('------------- Restarted Program -------------')")
                write(*, "('')")
            endif
 
        end if 
 
 

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