pint_qtb.F File Reference

#include "../base/base_uses.f90"

Go to the source code of this file.

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

Functions/Subroutines
subroutine, public	pint_qtb::pint_qtb_init (qtb_therm, pint_env, normalmode_env, section)
	initializes the data for a QTB run
subroutine, public	pint_qtb::pint_qtb_step (vold, vnew, p, ndim, masses, qtb_therm)
	...
subroutine, public	pint_qtb::pint_qtb_release (qtb_therm)
	releases the qtb environment
subroutine, public	pint_qtb::pint_calc_qtb_energy (pint_env)
	returns the qtb kinetic energy contribution