Methods to apply the QTB thermostat to PI runs. Based on the PILE implementation from Felix Uhl (pint_pile.F) More...

Functions/Subroutines
subroutine, public	pint_qtb_init (qtb_therm, pint_env, normalmode_env, section)
	initializes the data for a QTB run

subroutine, public	pint_qtb_step (vold, vnew, p, ndim, masses, qtb_therm)
	...

subroutine, public	pint_qtb_release (qtb_therm)
	releases the qtb environment

subroutine, public	pint_calc_qtb_energy (pint_env)
	returns the qtb kinetic energy contribution

Detailed Description

Methods to apply the QTB thermostat to PI runs. Based on the PILE implementation from Felix Uhl (pint_pile.F)

Function/Subroutine Documentation

subroutine, public pint_qtb::pint_qtb_init	(	type(qtb_therm_type), pointer	qtb_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 QTB run

...

Parameters

Definition at line 68 of file pint_qtb.F.

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subroutine, public pint_qtb::pint_qtb_step	(	real(kind=dp), dimension(:, :), pointer	vold,
		real(kind=dp), dimension(:, :), pointer	vnew,
		integer, intent(in)	p,
		integer, intent(in)	ndim,
		real(kind=dp), dimension(:, :), intent(in)	masses,
		type(qtb_therm_type), pointer	qtb_therm
	)

...

Parameters

Definition at line 154 of file pint_qtb.F.

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subroutine, public pint_qtb::pint_qtb_release ( type(qtb_therm_type), intent(inout) qtb_therm )

releases the qtb environment

Parameters

qtb_therm qtb data to be released

Definition at line 218 of file pint_qtb.F.

subroutine, public pint_qtb::pint_calc_qtb_energy ( type(pint_env_type), intent(inout) pint_env )

returns the qtb kinetic energy contribution

Parameters

pint_env ...

Definition at line 239 of file pint_qtb.F.

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