ModuleESolver::ESolver_DP Class Reference

#include <esolver_dp.h>

Inheritance diagram for ModuleESolver::ESolver_DP:

Collaboration diagram for ModuleESolver::ESolver_DP:

Public Member Functions
	ESolver_DP (const std::string &pot_file)
void	before_all_runners (UnitCell &ucell, const Input_para &inp) override
	Initialize the DP solver with given input parameters and unit cell.
void	runner (UnitCell &cell, const int istep) override
	Run the DP solver for a given ion/md step and unit cell.
double	cal_energy () override
	get the total energy without ion kinetic energy
void	cal_force (UnitCell &ucell, ModuleBase::matrix &force) override
	get the computed atomic forces
void	cal_stress (UnitCell &ucell, ModuleBase::matrix &stress) override
	get the computed lattice virials
void	after_all_runners (UnitCell &ucell) override
	Prints the final total energy of the DP model to the output file.
Public Member Functions inherited from ModuleESolver::ESolver
	ESolver ()
virtual	~ESolver ()
virtual void	others (UnitCell &ucell, const int istep)

Private Member Functions
void	type_map (const UnitCell &ucell)
	determine the type map of DP model

Private Attributes
std::string	dp_file
	DeePMD related variables for ESolver_DP class.
std::vector< int >	atype = {}
	atom type corresponding to DP model
std::vector< double >	fparam = {}
	frame parameter for dp potential: dim_fparam
std::vector< double >	aparam = {}
	atomic parameter for dp potential: natoms x dim_aparam
double	rescaling = 1.0
	rescaling factor for DP model
double	dp_potential = 0.0
	computed potential energy
ModuleBase::matrix	dp_force
	computed atomic forces
ModuleBase::matrix	dp_virial
	computed lattice virials

Additional Inherited Members
Public Attributes inherited from ModuleESolver::ESolver
bool	conv_esolver = true
std::string	classname

Constructor & Destructor Documentation

ESolver_DP()

ModuleESolver::ESolver_DP::ESolver_DP ( const std::string &  pot_file )

inline

Member Function Documentation

after_all_runners()

void ESolver_DP::after_all_runners ( UnitCell &  ucell )

overridevirtual

Prints the final total energy of the DP model to the output file.

This function prints the final total energy of the DP model in eV to the output file along with some formatting.

Implements ModuleESolver::ESolver.

before_all_runners()

void ESolver_DP::before_all_runners ( UnitCell &  ucell, const Input_para &  inp  )

overridevirtual

Initialize the DP solver with given input parameters and unit cell.

Parameters

inp	input parameters
cell	unitcell information

Implements ModuleESolver::ESolver.

Here is the call graph for this function:

Here is the caller graph for this function:

cal_energy()

double ESolver_DP::cal_energy ( )

overridevirtual

get the total energy without ion kinetic energy

Parameters

etot	the computed energy

Returns

total energy without ion kinetic energy

Implements ModuleESolver::ESolver.

cal_force()

void ESolver_DP::cal_force ( UnitCell &  ucell, ModuleBase::matrix &  force  )

overridevirtual

get the computed atomic forces

Parameters

force

the computed atomic forces

Implements ModuleESolver::ESolver.

Here is the call graph for this function:

cal_stress()

void ESolver_DP::cal_stress ( UnitCell &  ucell, ModuleBase::matrix &  stress  )

overridevirtual

get the computed lattice virials

Parameters

stress

the computed lattice virials

Implements ModuleESolver::ESolver.

Here is the call graph for this function:

runner()

void ESolver_DP::runner ( UnitCell &  cell, const int  istep  )

overridevirtual

Run the DP solver for a given ion/md step and unit cell.

Parameters

istep	the current ion/md step
cell	unitcell information

Implements ModuleESolver::ESolver.

Here is the call graph for this function:

type_map()

void ModuleESolver::ESolver_DP::type_map ( const UnitCell &  ucell )

private

determine the type map of DP model

Parameters

ucell

unitcell information

Here is the caller graph for this function:

Member Data Documentation

aparam

std::vector<double> ModuleESolver::ESolver_DP::aparam = {}

private

atomic parameter for dp potential: natoms x dim_aparam

atype

std::vector<int> ModuleESolver::ESolver_DP::atype = {}

private

atom type corresponding to DP model

dp_file

std::string ModuleESolver::ESolver_DP::dp_file

private

DeePMD related variables for ESolver_DP class.

These variables are related to the DeePMD method and are used in the ESolver_DP class to compute the potential energy and forces.

Note

These variables are only defined if the __DPMD preprocessor macro is defined. Variables for storing simulation data in ESolver_DP class

These variables are used in the ESolver_DP class to store simulation data such as atomic positions, types, and the potential energy and forces. directory of DP model file

dp_force

ModuleBase::matrix ModuleESolver::ESolver_DP::dp_force

private

computed atomic forces

dp_potential

double ModuleESolver::ESolver_DP::dp_potential = 0.0

private

computed potential energy

dp_virial

ModuleBase::matrix ModuleESolver::ESolver_DP::dp_virial

private

computed lattice virials

fparam

std::vector<double> ModuleESolver::ESolver_DP::fparam = {}

private

frame parameter for dp potential: dim_fparam

rescaling

double ModuleESolver::ESolver_DP::rescaling = 1.0

private

rescaling factor for DP model

---

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

• /home/runner/work/abacus-develop/abacus-develop/source/source_esolver/esolver_dp.h
• /home/runner/work/abacus-develop/abacus-develop/source/source_esolver/esolver_dp.cpp