NHC_test Class Reference

Inheritance diagram for NHC_test:

Collaboration diagram for NHC_test:

Protected Member Functions
void	SetUp ()
void	TearDown ()

Protected Attributes
MD_base *	mdrun
UnitCell	ucell
Parameter	param_in
ModuleESolver::ESolver *	p_esolver

Detailed Description

• Tested Function
  • Nose_Hoover::setup
    • init before running md, calculate energy, force, and stress of the initial configuration.
  • Nose_Hoover::first_half
    • the first half of equation of motion, update velocities and positions
  • Nose_Hoover::second_half
    • the second half of equation of motion, update velocities
  • Nose_Hoover::write_restart
    • write the information into files used for MD restarting
  • Nose_Hoover::restart
    • restart MD when md_restart is true
  • Nose_Hoover::print_md
    • output MD information such as energy, temperature, and pressure

Member Function Documentation

SetUp()

void NHC_test::SetUp ( )

inlineprotected

Here is the call graph for this function:

TearDown()

void NHC_test::TearDown ( )

inlineprotected

Member Data Documentation

mdrun

MD_base* NHC_test::mdrun

protected

p_esolver

ModuleESolver::ESolver* NHC_test::p_esolver

protected

param_in

Parameter NHC_test::param_in

protected

ucell

UnitCell NHC_test::ucell

protected

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The documentation for this class was generated from the following file:

• /home/runner/work/abacus-develop/abacus-develop/source/source_md/test/nhchain_test.cpp