ctrlpar_t Derived Type

type, public :: ctrlpar_t


Components

Type Visibility Attributes Name Initial
real(kind=rp), public :: rcutoff = 0.0_rp
real(kind=rp), public :: tskin = 0.0_rp
character(len=5), public :: mth_ptgen = ''

Pair table generation method: {'DIR', 'VER', 'AABBT', 'CL'}
logical, public :: lelst = .false.
logical, public :: lhdia = .false.
logical, public :: lvdw = .false.
integer, public :: excluded_atoms = 0
character(len=4), public :: mob_fctr = ''
integer, public :: lanc_mxitr = 0
real(kind=rp), public :: lanc_tol = 0.0_rp
integer, public :: se_nlmxitr = 0
integer, public :: se_kdmax = 0
character(len=4), public :: bdintg = ''
real(kind=rp), public, dimension(2) :: se_tol = 0.0_rp
integer, public, dimension(2) :: stats_binsize = 0
real(kind=rp), public :: tim_stp = 0.0_rp
integer(kind=ip_long), public :: nts_sim = 0
integer, public :: nts_mobsam = 0
integer(kind=ip_long), public :: nts_dump = 0
integer(kind=ip_long), public :: nts_samp = 0
integer(kind=ip_long), public :: nts_log = 0
logical, public :: lrevive = .false.

{T, F}. Whether the simulation is restarted.
logical, public :: read_seed = .false.

{T, F}. Whether to initialize the random number generator by reading a seed from a file. If read_seed == T, the seed will be read from a file 'random_seed.txt'
logical, public :: write_seed = .false.

{T, F}. Whether to write the random number generator seed. If write_seed == T the seed will be written to a file named 'random_seed.txt'
logical, public :: write_traj = .false.

Should the trajectory be written to file? {T, F}
character(len=:), public, allocatable :: fn_cfg

Name of the file containing the initial configuration
character(len=:), public, allocatable :: fn_revive

Name of the revive file
character(len=:), public, allocatable :: fn_stats

Name of the statistics file
character(len=:), public, allocatable :: fn_traj

Name of the trajectory file

Type-Bound Procedures

procedure, public :: read => control_read

  • public subroutine control_read(this, fn)

    Reads simulation control parameters from file

    Arguments

    Type IntentOptional Attributes Name
    class(ctrlpar_t), intent(out) :: this

    A ctrlpar_t instance.
    character(len=*), intent(in) :: fn

    Name of parameters file.

procedure, public :: write => control_write

  • public subroutine control_write(this, fn)

    Write simulation parameters to file

    Arguments

    Type IntentOptional Attributes Name
    class(ctrlpar_t), intent(out) :: this

    A ctrlpar_t instance.
    character(len=*), intent(in) :: fn

    Output file name

Source Code

type ctrlpar_t
    real(rp) :: rcutoff = 0.0_rp
    real(rp) :: tskin = 0.0_rp
    character(len=5) :: mth_ptgen = ''
    !! Pair table generation method: {'DIR', 'VER', 'AABBT', 'CL'}
    logical  :: lelst = .false.
    logical  :: lhdia = .false.
    logical  :: lvdw = .false.
    integer  :: excluded_atoms = 0
    character(len=4) :: mob_fctr = ''
    integer  :: lanc_mxitr = 0
    real(rp) :: lanc_tol = 0.0_rp
    integer  :: se_nlmxitr = 0
    integer  :: se_kdmax = 0
    character(len=4) :: bdintg = ''
    real(rp), dimension(2) :: se_tol = 0.0_rp
    integer, dimension(2) :: stats_binsize = 0

    real(rp) :: tim_stp = 0.0_rp
    integer(ip_long) :: nts_sim = 0
    integer          :: nts_mobsam = 0
    integer(ip_long) :: nts_dump = 0
    integer(ip_long) :: nts_samp = 0
    integer(ip_long) :: nts_log = 0


    logical :: lrevive = .false.
        !! {T, F}. Whether the simulation is restarted.
    logical :: read_seed = .false.
        !! {T, F}. Whether to initialize the random number generator by reading
        !! a seed from a file. If `read_seed` == T, the seed will be read from
        !! a file 'random_seed.txt'
    logical :: write_seed = .false.
        !! {T, F}. Whether to write the random number generator seed. If
        !!  `write_seed` == T the seed will be written to a file named
        !!  'random_seed.txt'
    logical :: write_traj = .false.
        !! Should the trajectory be written to file? {T, F}
    character(len=:), allocatable :: fn_cfg
        !! Name of the file containing the initial configuration
    character(len=:), allocatable :: fn_revive
        !! Name of the revive file
    character(len=:), allocatable :: fn_stats
        !! Name of the statistics file
    character(len=:), allocatable :: fn_traj
        !! Name of the trajectory file
    contains
        procedure :: read => control_read
        procedure :: write => control_write
end type ctrlpar_t