m_artn_fire
Functions
- integer(c_int) function fire_cset (cname, cval)
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namespace m_artn_fire
Functions
- integer function, public fire_init ()
initialise the fire parameters (convert dt to engine_units)
- integer(c_int) function fire_cinit ()
- subroutine, public fire_step (nat, force, nsteppos, vel, dt, alpha, displ_vec)
- Parameters:
nat – [in] [in] nat size of lists : number of atoms
force – [in] list of force on atoms
nsteppos – [inout] number of steps with p > 0
vel – [inout] list of atomic velicity
dt – [inout] current time step (updated after call to routine)
alpha – [inout] value of alpha for fire minimization
displ_vec – [out] the displacement according to the fire algorithm
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subroutine fire_cstep(cnat, cforce, cnsteppos, cvel, cdt, calpha, cdispl_vec)
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subroutine fire_set_int(name, val, ierr)
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subroutine fire_set_real(name, val, ierr)
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subroutine fire_set_realdp(name, val, ierr)
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subroutine fire_set_char(name, val, ierr)
- integer function fire_get_int (name, val)
- integer function fire_get_real (name, val)
- integer function fire_get_realdp (name, val)
- integer function fire_get_char (name, val)
- integer(c_int) function fire_cget (cname, cval)
- integer function, public fire_dtype (name)
- integer(c_int) function fire_ctype (cname)
Variables
- logical, protected fire_is_ready = .false.
- integer, protected nmin = 5
- real(dp) f_inc = 1.1_DP
- real(dp) f_dec = 0.5_DP
- real(dp) falpha = 0.99_DP
- real(dp) alpha_init = 0.2_DP
- real(dp) dt_max_f = 10.0_DP
- real(dp) dt_init = 20.0_DP
- character(len=255), protected infile =""
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interface fire_get
Private Functions
- integer function fire_get_int (name, val)
- integer function fire_get_real (name, val)
- integer function fire_get_realdp (name, val)
- integer function fire_get_char (name, val)
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interface fire_set