Used to run the bulk of the MC simulation, doing things like choosing move types and writing data to files. More...

Functions/Subroutines
subroutine, public	mc_run_ensemble (mc_env, para_env, globenv, input_declaration, nboxes, rng_stream)
	directs the program in running one or two box MC simulations More...

subroutine, public	mc_compute_virial (mc_env, rng_stream)
	Computes the second virial coefficient of a molecule by using the integral form of the second virial coefficient found in McQuarrie "Statistical Thermodynamics", B2(T) = -2Pi Int 0toInf [ Exp[-beta*u(r)] -1] r^2 dr Eq. 15-25 I use trapazoidal integration with various step sizes (the integral is broken up into three parts, currently, but that's easily changed by the first variables found below). It generates nvirial configurations, doing the integration for each one, and then averages all the B2(T) to produce the final answer. More...

Detailed Description

Used to run the bulk of the MC simulation, doing things like choosing move types and writing data to files.

Author: Matthew J. McGrath (09.26.2003)

REVISIONS 09.10.05 MJM combined the two subroutines in this module into one

Function/Subroutine Documentation

◆ mc_run_ensemble()

subroutine, public mc_ensembles::mc_run_ensemble	(	type(mc_environment_p_type), dimension(:), pointer	mc_env,
		type(mp_para_env_type), pointer	para_env,
		type(global_environment_type), pointer	globenv,
		type(section_type), pointer	input_declaration,
		integer, intent(in)	nboxes,
		type(rng_stream_type), intent(inout)	rng_stream
	)

directs the program in running one or two box MC simulations

Parameters

mc_env	a pointer that contains all mc_env for all the simulation boxes
para_env	...
globenv	the global environment for the simulation
input_declaration	...
nboxes	the number of simulation boxes
rng_stream	the stream we pull random numbers from

Suitable for parallel.

Author: MJM

Definition at line 114 of file mc_ensembles.F.

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◆ mc_compute_virial()

subroutine, public mc_ensembles::mc_compute_virial	(	type(mc_environment_p_type), dimension(:), pointer	mc_env,
		type(rng_stream_type), intent(inout)	rng_stream
	)

Computes the second virial coefficient of a molecule by using the integral form of the second virial coefficient found in McQuarrie "Statistical Thermodynamics", B2(T) = -2Pi Int 0toInf [ Exp[-beta*u(r)] -1] r^2 dr Eq. 15-25 I use trapazoidal integration with various step sizes (the integral is broken up into three parts, currently, but that's easily changed by the first variables found below). It generates nvirial configurations, doing the integration for each one, and then averages all the B2(T) to produce the final answer.