mc_control Module Reference

contains some general routines for dealing with the restart files and creating force_env for MC use More...

Functions/Subroutines
subroutine, public	write_mc_restart (nnstep, mc_par, nchains, force_env)
	writes the coordinates of the current step to a file that can be read in at the start of the next simulation
subroutine, public	read_mc_restart (mc_par, force_env, iw, mc_nunits_tot, rng_stream)
	reads the input coordinates of the simulation from a file written above
subroutine, public	mc_create_force_env (force_env, input_declaration, para_env, input_file_name, globenv_new)
	creates a force environment for any of the different kinds of MC simulations we can do (FIST, QS)
subroutine, public	mc_create_bias_force_env (bias_env, r, atom_symbols, nunits_tot, para_env, box_length, nchains, input_declaration, mc_input_file, ionode)
	essentially copies the cell size and coordinates of one force env to another that we will use to bias some moves with

Detailed Description

contains some general routines for dealing with the restart files and creating force_env for MC use

History

none

Author

MJM

Function/Subroutine Documentation

write_mc_restart()

subroutine, public mc_control::write_mc_restart	(	integer, intent(in)	nnstep,
		type(mc_simpar_type), pointer	mc_par,
		integer, dimension(:), intent(in)	nchains,
		type(force_env_type), pointer	force_env
	)

writes the coordinates of the current step to a file that can be read in at the start of the next simulation

Parameters

nnstep

how many steps the simulation has run

Only use in serial.

Parameters

mc_par	the mc parameters for the force env
nchains	...
force_env	the force environment to write the coords from

Author

MJM

Definition at line 78 of file mc_control.F.

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read_mc_restart()

subroutine, public mc_control::read_mc_restart	(	type(mc_simpar_type), pointer	mc_par,
		type(force_env_type), pointer	force_env,
		integer, intent(in)	iw,
		integer, intent(inout)	mc_nunits_tot,
		type(rng_stream_type), intent(inout)	rng_stream
	)

reads the input coordinates of the simulation from a file written above

Parameters

mc_par	the mc parameters for the force env
force_env	the force environment to write the coords from
iw	the unit to write an error message to, in case current simulation parameters don't match what's in the restart file
mc_nunits_tot	...
rng_stream	the stream we pull random numbers from Used in parallel.

Author

MJM

Definition at line 169 of file mc_control.F.

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mc_create_force_env()

subroutine, public mc_control::mc_create_force_env	(	type(force_env_type), pointer	force_env,
		type(section_type), pointer	input_declaration,
		type(mp_para_env_type), pointer	para_env,
		character(len=*), intent(in)	input_file_name,
		type(global_environment_type), optional, pointer	globenv_new
	)

creates a force environment for any of the different kinds of MC simulations we can do (FIST, QS)

Parameters

force_env	the force environment to create
input_declaration	...
para_env	...
input_file_name	...
globenv_new	the global environment parameters

Author

MJM

Note

Suitable for parallel.

Definition at line 349 of file mc_control.F.

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mc_create_bias_force_env()

subroutine, public mc_control::mc_create_bias_force_env	(	type(force_env_type), pointer	bias_env,
		real(dp), dimension(:, :), intent(inout)	r,
		character(default_string_length), dimension(:), intent(in)	atom_symbols,
		integer, intent(in)	nunits_tot,
		type(mp_para_env_type), pointer	para_env,
		real(kind=dp), dimension(1:3), intent(in)	box_length,
		integer, dimension(:), pointer	nchains,
		type(section_type), pointer	input_declaration,
		type(mc_input_file_type), pointer	mc_input_file,
		logical, intent(in)	ionode
	)

essentially copies the cell size and coordinates of one force env to another that we will use to bias some moves with

Parameters

bias_env	the force environment to create
r	...
atom_symbols	...
nunits_tot	...
para_env	...
box_length	...
nchains	...
input_declaration	...
mc_input_file	...
ionode	...

Author

MJM

Note

Suitable for parallel.

Definition at line 396 of file mc_control.F.

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