Methods to apply a simple Lagevin thermostat to PI runs. v_new = c1*vold + SQRT(kT/m)*c2*random. More...

Functions/Subroutines
subroutine, public	pint_pile_init (pile_therm, pint_env, normalmode_env, section)
	initializes the data for a pile run More...

subroutine, public	pint_pile_step (vold, vnew, p, ndim, first_mode, masses, pile_therm)
	... More...

subroutine, public	pint_pile_release (pile_therm)
	releases the pile environment More...

subroutine, public	pint_calc_pile_energy (pint_env)
	returns the pile kinetic energy contribution More...

Detailed Description

Methods to apply a simple Lagevin thermostat to PI runs. v_new = c1*vold + SQRT(kT/m)*c2*random.

Function/Subroutine Documentation

subroutine, public pint_pile::pint_pile_init	(	type(pile_therm_type), intent(out)	pile_therm,
		type(pint_env_type), intent(inout)	pint_env,
		type(normalmode_env_type), pointer	normalmode_env,
		type(section_vals_type), pointer	section
	)

initializes the data for a pile run

Parameters

Definition at line 52 of file pint_pile.F.

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subroutine, public pint_pile::pint_pile_step	(	real(kind=dp), dimension(:, :), pointer	vold,
		real(kind=dp), dimension(:, :), pointer	vnew,
		integer, intent(in)	p,
		integer, intent(in)	ndim,
		integer, intent(in)	first_mode,
		real(kind=dp), dimension(:, :), intent(in)	masses,
		type(pile_therm_type), pointer	pile_therm
	)

...

Parameters

Definition at line 137 of file pint_pile.F.

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subroutine, public pint_pile::pint_pile_release ( type(pile_therm_type), intent(inout) pile_therm )

releases the pile environment

Parameters

pile_therm pile data to be released

Definition at line 170 of file pint_pile.F.

subroutine, public pint_pile::pint_calc_pile_energy ( type(pint_env_type), intent(inout) pint_env )

returns the pile kinetic energy contribution

Parameters

pint_env ...

Definition at line 186 of file pint_pile.F.

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