ModuleESolver::ESolver Class Reference

#include <esolver.h>

Inheritance diagram for ModuleESolver::ESolver:

Collaboration diagram for ModuleESolver::ESolver:

Public Member Functions
	ESolver ()
virtual	~ESolver ()
virtual void	before_all_runners (UnitCell &ucell, const Input_para &inp)=0
	initialize the energy solver by using input parameters and cell modules
virtual void	runner (UnitCell &cell, const int istep)=0
	run energy solver
virtual void	after_all_runners (UnitCell &ucell)=0
	perform post processing calculations
virtual void	others (UnitCell &ucell, const int istep)
virtual double	cal_energy ()=0
	calculate total energy of a given system
virtual void	cal_force (UnitCell &ucell, ModuleBase::matrix &force)=0
	calcualte forces for the atoms in the given cell
virtual void	cal_stress (UnitCell &ucell, ModuleBase::matrix &stress)=0
	calcualte stress of given cell

Public Attributes
bool	conv_esolver = true
std::string	classname

Constructor & Destructor Documentation

ESolver()

ModuleESolver::ESolver::ESolver ( )

inline

~ESolver()

virtual ModuleESolver::ESolver::~ESolver ( )

inlinevirtual

Member Function Documentation

after_all_runners()

virtual void ModuleESolver::ESolver::after_all_runners ( UnitCell &  ucell )

pure virtual

perform post processing calculations

Implemented in ModuleESolver::ESolver_DM2rho< TK, TR >, ModuleESolver::ESolver_DP, ModuleESolver::ESolver_FP, ModuleESolver::ESolver_GetS, ModuleESolver::ESolver_KS< T, Device >, ModuleESolver::ESolver_KS< std::complex< double > >, ModuleESolver::ESolver_KS< T, base_device::DEVICE_CPU >, ModuleESolver::ESolver_KS< TK >, ModuleESolver::ESolver_KS_LCAO< TK, TR >, ModuleESolver::ESolver_KS_LCAO< std::complex< double >, TR >, ModuleESolver::ESolver_KS_LIP< T >, ModuleESolver::ESolver_KS_PW< T, Device >, ModuleESolver::ESolver_KS_PW< T, base_device::DEVICE_CPU >, ModuleESolver::ESolver_LJ, ModuleESolver::ESolver_OF, ModuleESolver::ESolver_SDFT_PW< T, Device >, and LR::ESolver_LR< T, TR >.

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before_all_runners()

virtual void ModuleESolver::ESolver::before_all_runners ( UnitCell &  ucell, const Input_para &  inp  )

pure virtual

initialize the energy solver by using input parameters and cell modules

Implemented in ModuleESolver::ESolver_DM2rho< TK, TR >, ModuleESolver::ESolver_DP, ModuleESolver::ESolver_FP, ModuleESolver::ESolver_GetS, ModuleESolver::ESolver_KS< T, Device >, ModuleESolver::ESolver_KS< std::complex< double > >, ModuleESolver::ESolver_KS< T, base_device::DEVICE_CPU >, ModuleESolver::ESolver_KS< TK >, ModuleESolver::ESolver_KS_LCAO< TK, TR >, ModuleESolver::ESolver_KS_LCAO< std::complex< double >, TR >, ModuleESolver::ESolver_KS_LCAO_TDDFT< TR, Device >, ModuleESolver::ESolver_KS_LIP< T >, ModuleESolver::ESolver_KS_PW< T, Device >, ModuleESolver::ESolver_KS_PW< T, base_device::DEVICE_CPU >, ModuleESolver::ESolver_LJ, ModuleESolver::ESolver_OF, ModuleESolver::ESolver_SDFT_PW< T, Device >, and LR::ESolver_LR< T, TR >.

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cal_energy()

virtual double ModuleESolver::ESolver::cal_energy ( )

pure virtual

calculate total energy of a given system

Implemented in ModuleESolver::ESolver_DP, ModuleESolver::ESolver_GetS, ModuleESolver::ESolver_KS_LCAO< TK, TR >, ModuleESolver::ESolver_KS_LCAO< std::complex< double >, TR >, ModuleESolver::ESolver_KS_PW< T, Device >, ModuleESolver::ESolver_KS_PW< T, base_device::DEVICE_CPU >, ModuleESolver::ESolver_LJ, ModuleESolver::ESolver_OF, ModuleESolver::ESolver_SDFT_PW< T, Device >, and LR::ESolver_LR< T, TR >.

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cal_force()

virtual void ModuleESolver::ESolver::cal_force ( UnitCell &  ucell, ModuleBase::matrix &  force  )

pure virtual

calcualte forces for the atoms in the given cell

Implemented in ModuleESolver::ESolver_DP, ModuleESolver::ESolver_GetS, ModuleESolver::ESolver_KS_LCAO< TK, TR >, ModuleESolver::ESolver_KS_LCAO< std::complex< double >, TR >, ModuleESolver::ESolver_KS_PW< T, Device >, ModuleESolver::ESolver_KS_PW< T, base_device::DEVICE_CPU >, ModuleESolver::ESolver_LJ, ModuleESolver::ESolver_OF, ModuleESolver::ESolver_SDFT_PW< T, Device >, and LR::ESolver_LR< T, TR >.

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cal_stress()

virtual void ModuleESolver::ESolver::cal_stress ( UnitCell &  ucell, ModuleBase::matrix &  stress  )

pure virtual

calcualte stress of given cell

Implemented in ModuleESolver::ESolver_DP, ModuleESolver::ESolver_GetS, ModuleESolver::ESolver_KS_LCAO< TK, TR >, ModuleESolver::ESolver_KS_LCAO< std::complex< double >, TR >, ModuleESolver::ESolver_KS_PW< T, Device >, ModuleESolver::ESolver_KS_PW< T, base_device::DEVICE_CPU >, ModuleESolver::ESolver_LJ, ModuleESolver::ESolver_OF, ModuleESolver::ESolver_SDFT_PW< T, Device >, and LR::ESolver_LR< T, TR >.

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others()

virtual void ModuleESolver::ESolver::others ( UnitCell &  ucell, const int  istep  )

inlinevirtual

deal with exx and other calculation than scf/md/relax/cell-relax: such as nscf, get_wf and get_pchg

Reimplemented in ModuleESolver::ESolver_KS_LCAO< TK, TR >, ModuleESolver::ESolver_KS_LCAO< std::complex< double >, TR >, ModuleESolver::ESolver_KS_PW< T, Device >, and ModuleESolver::ESolver_KS_PW< T, base_device::DEVICE_CPU >.

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runner()

virtual void ModuleESolver::ESolver::runner ( UnitCell &  cell, const int  istep  )

pure virtual

run energy solver

Implemented in ModuleESolver::ESolver_DP, ModuleESolver::ESolver_KS_LCAO_TDDFT< TR, Device >, ModuleESolver::ESolver_LJ, ModuleESolver::ESolver_DM2rho< TK, TR >, ModuleESolver::ESolver_GetS, ModuleESolver::ESolver_KS< T, Device >, ModuleESolver::ESolver_KS< std::complex< double > >, ModuleESolver::ESolver_KS< T, base_device::DEVICE_CPU >, ModuleESolver::ESolver_KS< TK >, ModuleESolver::ESolver_OF, and LR::ESolver_LR< T, TR >.

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Member Data Documentation

classname

std::string ModuleESolver::ESolver::classname

conv_esolver

bool ModuleESolver::ESolver::conv_esolver = true

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

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