MD_func_test Class Reference

Inheritance diagram for MD_func_test:

Collaboration diagram for MD_func_test:

Protected Member Functions
void	SetUp ()
void	TearDown ()

Protected Attributes
UnitCell	ucell
double *	allmass
ModuleBase::Vector3< double > *	pos
ModuleBase::Vector3< double > *	vel
ModuleBase::Vector3< int > *	ionmbl
ModuleBase::Vector3< double > *	force
ModuleBase::matrix	virial
ModuleBase::matrix	stress
double	potential
int	natom
double	temperature
int	frozen_freedom
Parameter	param_in

Detailed Description

• Tested Function
  • MD_func::gaussrand
    • genarate Gaussian random number
  • MD_func::rand_vel
    • initialize atomic velocity randomly
  • MD_func::get_mass_mbl
    • initialize atomic mass and degree of freedom
  • MD_func::read_vel
    • read atomic velocity from STRU
  • MD_func::init_vel
    • initialize the atomic velocities
  • MD_func::rescale_vel
    • rescale the velocity to the target temperature
  • MD_func::compute_stress
    • calculate the contribution of classical kinetic energy of atoms to stress
  • MD_func::dump_info
    • output MD dump information
  • MD_func::print_stress
    • output stress
  • MD_func::current_md_info
    • test the current_md_info function with the correct file path
  • MD_func::current_step_warning
    • test the current_md_info function with an incorrect file path

Member Function Documentation

SetUp()

void MD_func_test::SetUp ( )

inlineprotected

Here is the call graph for this function:

TearDown()

void MD_func_test::TearDown ( )

inlineprotected

Member Data Documentation

allmass

double* MD_func_test::allmass

protected

force

ModuleBase::Vector3<double>* MD_func_test::force

protected

frozen_freedom

int MD_func_test::frozen_freedom

protected

ionmbl

ModuleBase::Vector3<int>* MD_func_test::ionmbl

protected

natom

int MD_func_test::natom

protected

param_in

Parameter MD_func_test::param_in

protected

pos

ModuleBase::Vector3<double>* MD_func_test::pos

protected

potential

double MD_func_test::potential

protected

stress

ModuleBase::matrix MD_func_test::stress

protected

temperature

double MD_func_test::temperature

protected

ucell

UnitCell MD_func_test::ucell

protected

vel

ModuleBase::Vector3<double>* MD_func_test::vel

protected

virial

ModuleBase::matrix MD_func_test::virial

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/md_func_test.cpp