Setup_DeePKS< TK > Class Template Reference

#include <setup_deepks.h>

Collaboration diagram for Setup_DeePKS< TK >:

Public Member Functions
	Setup_DeePKS ()
	~Setup_DeePKS ()
void	before_runner (const UnitCell &ucell, const int nks, const LCAO_Orbitals &orb, Parallel_Orbitals &pv, const Input_para &inp)
void	build_overlap (const UnitCell &ucell, const LCAO_Orbitals &orb, const Parallel_Orbitals &pv, const Grid_Driver &gd, TwoCenterIntegrator &overlap_orb_alpha, const Input_para &inp)
void	delta_e (const UnitCell &ucell, const K_Vectors &kv, const LCAO_Orbitals &orb, const Parallel_Orbitals &pv, const Grid_Driver &gd, const std::vector< std::vector< TK > > &dm_vec, elecstate::fenergy &f_en, const Input_para &inp)
void	write_forces (const ModuleBase::matrix &fcs, const ModuleBase::matrix &fvnl_dalpha, const Input_para &inp)
void	write_stress (const ModuleBase::matrix &scs, const ModuleBase::matrix &svnl_dalpha, const double &omega, const Input_para &inp)

Public Attributes
LCAO_Deepks< TK >	ld
std::string	dpks_out_type

Constructor & Destructor Documentation

Setup_DeePKS()

template<typename TK >

Setup_DeePKS< TK >::Setup_DeePKS

(

)

~Setup_DeePKS()

template<typename TK >

Setup_DeePKS< TK >::~Setup_DeePKS

(

)

Member Function Documentation

before_runner()

template<typename TK >

void Setup_DeePKS< TK >::before_runner	(	const UnitCell &	ucell,
		const int	nks,
		const LCAO_Orbitals &	orb,
		Parallel_Orbitals &	pv,
		const Input_para &	inp
	)

build_overlap()

template<typename TK >

void Setup_DeePKS< TK >::build_overlap	(	const UnitCell &	ucell,
		const LCAO_Orbitals &	orb,
		const Parallel_Orbitals &	pv,
		const Grid_Driver &	gd,
		TwoCenterIntegrator &	overlap_orb_alpha,
		const Input_para &	inp
	)

delta_e()

template<typename TK >

void Setup_DeePKS< TK >::delta_e	(	const UnitCell &	ucell,
		const K_Vectors &	kv,
		const LCAO_Orbitals &	orb,
		const Parallel_Orbitals &	pv,
		const Grid_Driver &	gd,
		const std::vector< std::vector< TK > > &	dm_vec,
		elecstate::fenergy &	f_en,
		const Input_para &	inp
	)

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write_forces()

template<typename TK >

void Setup_DeePKS< TK >::write_forces	(	const ModuleBase::matrix &	fcs,
		const ModuleBase::matrix &	fvnl_dalpha,
		const Input_para &	inp
	)

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write_stress()

template<typename TK >

void Setup_DeePKS< TK >::write_stress	(	const ModuleBase::matrix &	scs,
		const ModuleBase::matrix &	svnl_dalpha,
		const double &	omega,
		const Input_para &	inp
	)

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Member Data Documentation

dpks_out_type

template<typename TK >

std::string Setup_DeePKS< TK >::dpks_out_type

ld

template<typename TK >

LCAO_Deepks<TK> Setup_DeePKS< TK >::ld

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

• /home/runner/work/abacus-develop/abacus-develop/source/source_lcao/setup_deepks.h
• /home/runner/work/abacus-develop/abacus-develop/source/source_lcao/setup_deepks.cpp