Verlet_test Class Reference

Inheritance diagram for Verlet_test:

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

Member Function Documentation

SetUp()

void Verlet_test::SetUp ( )

inlineprotected

Here is the call graph for this function:

TearDown()

void Verlet_test::TearDown ( )

inlineprotected

Member Data Documentation

mdrun

MD_base* Verlet_test::mdrun

protected

p_esolver

ModuleESolver::ESolver* Verlet_test::p_esolver

protected

param_in

Parameter Verlet_test::param_in

protected

ucell

UnitCell Verlet_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/verlet_test.cpp