mc_misc Module Reference

contains miscellaneous subroutines used in the Monte Carlo runs, mostly I/O stuff More...

Functions/Subroutines
subroutine, public	mc_averages_create (averages)
	initializes the structure that holds running averages of MC variables
subroutine, public	mc_averages_release (averages)
	deallocates the structure that holds running averages of MC variables
subroutine, public	final_mc_write (mc_par, all_moves, iw, energy_check, initial_energy, final_energy, averages)
	writes a bunch of simulation data to the specified unit
subroutine, public	mc_make_dat_file_new (coordinates, atom_names, nunits_tot, box_length, filename, nchains, mc_input_file)
	writes a new input file that CP2K can read in for when we want to change a force env (change molecule number)...this is much simpler than the version I had used to have, and also more flexible (in a way). It assumes that &CELL comes before &COORDS, and &COORDS comes before &TOPOLOGY, and &TOPOLOGY comes before &GLOBAL (which comes before MC). It also assumes that you use &MOL_SET in &TOPOLOGY. Still, many fewer assumptions than before.

Detailed Description

contains miscellaneous subroutines used in the Monte Carlo runs, mostly I/O stuff

Author

MJM

Function/Subroutine Documentation

mc_averages_create()

subroutine, public mc_misc::mc_averages_create

(

type(mc_averages_type), pointer

averages

)

initializes the structure that holds running averages of MC variables

Parameters

averages

the mc_averages strucutre you want to initialize

Suitable for parallel.

Author

MJM

Definition at line 45 of file mc_misc.F.

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mc_averages_release()

subroutine, public mc_misc::mc_averages_release

(

type(mc_averages_type), pointer

averages

)

deallocates the structure that holds running averages of MC variables

Parameters

averages

the mc_averages strucutre you want to release

Suitable for parallel.

Author

MJM

Definition at line 76 of file mc_misc.F.

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final_mc_write()

subroutine, public mc_misc::final_mc_write	(	type(mc_simpar_type), pointer	mc_par,
		type(mc_moves_p_type), dimension(:), pointer	all_moves,
		integer, intent(in)	iw,
		real(kind=dp), intent(in)	energy_check,
		real(kind=dp), intent(in)	initial_energy,
		real(kind=dp), intent(in)	final_energy,
		type(mc_averages_type), pointer	averages
	)

writes a bunch of simulation data to the specified unit

Parameters

mc_par	the mc parameters for the simulation
all_moves	the structure that holds data on how many moves are accepted/rejected
iw	the unit to write to
energy_check	the sum of the energy changes of each move
initial_energy	the initial unbiased energy of the system
final_energy	the final unbiased energy of the system
averages	the structure that holds computed average properties for the simulation

Only use in serial.

Author

MJM

Definition at line 113 of file mc_misc.F.

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mc_make_dat_file_new()

subroutine, public mc_misc::mc_make_dat_file_new	(	real(kind=dp), dimension(:, :), intent(inout)	coordinates,
		character(len=*), dimension(:), intent(in)	atom_names,
		integer, intent(in)	nunits_tot,
		real(kind=dp), dimension(1:3), intent(in)	box_length,
		character(len=*), intent(in)	filename,
		integer, dimension(:), intent(in)	nchains,
		type(mc_input_file_type), pointer	mc_input_file
	)

writes a new input file that CP2K can read in for when we want to change a force env (change molecule number)...this is much simpler than the version I had used to have, and also more flexible (in a way). It assumes that &CELL comes before &COORDS, and &COORDS comes before &TOPOLOGY, and &TOPOLOGY comes before &GLOBAL (which comes before MC). It also assumes that you use &MOL_SET in &TOPOLOGY. Still, many fewer assumptions than before.

box_length and coordinates should be passed in a.u.

Parameters

coordinates	the coordinates of the atoms in the force_env (a.u.)
atom_names	...
nunits_tot	the total number of atoms
box_length	the length of all sides of the simulation box (angstrom)
filename	the name of the file to write to
nchains	...
mc_input_file	...

Author

MJM

Note

Only use in serial.

Definition at line 459 of file mc_misc.F.

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