Perform a molecular dynamics (MD) run using QUICKSTEP. More...

Functions/Subroutines
subroutine, public	qs_mol_dyn (force_env, globenv, averages, rm_restart_info, hmc_e_initial, hmc_e_final, mdctrl)
	Main driver module for Molecular Dynamics. More...

Detailed Description

Perform a molecular dynamics (MD) run using QUICKSTEP.

History

Function/Subroutine Documentation

subroutine, public md_run::qs_mol_dyn	(	type(force_env_type), pointer	force_env,
		type(global_environment_type), pointer	globenv,
		type(average_quantities_type), optional, pointer	averages,
		logical, intent(in), optional	rm_restart_info,
		real(kind=dp), optional	hmc_e_initial,
		real(kind=dp), optional	hmc_e_final,
		type(mdctrl_type), optional, pointer	mdctrl
	)

Main driver module for Molecular Dynamics.

Parameters

Definition at line 120 of file md_run.F.

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