Run_MD Namespace Reference

the md loop line More...

Functions
void	md_line (UnitCell &unit_in, ModuleESolver::ESolver *p_esolver, const Parameter &param_in)
	the md loop line

Detailed Description

the md loop line

Function Documentation

md_line()

void Run_MD::md_line	(	UnitCell &	unit_in,
		ModuleESolver::ESolver *	p_esolver,
		const Parameter &	param_in
	)

the md loop line

Parameters

unit_in	unitcell information
p_esolver	energy solver
md_para	input parameters used in md

determine the md_type

md cycle

update force and virial due to the update of atom positions

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