LCAO_Deepks_Interface< TK, TR > Class Template Reference

#include <LCAO_deepks_interface.h>

Collaboration diagram for LCAO_Deepks_Interface< TK, TR >:

Public Member Functions
	LCAO_Deepks_Interface (std::shared_ptr< LCAO_Deepks< TK > > ld_in)
	Constructor for LCAO_Deepks_Interface.
void	out_deepks_labels (const double &etot, const int &nks, const int &nat, const int &nlocal, const ModuleBase::matrix &ekb, const std::vector< ModuleBase::Vector3< double > > &kvec_d, const UnitCell &ucell, const LCAO_Orbitals &orb, const Grid_Driver &GridD, const Parallel_Orbitals *ParaV, const psi::Psi< TK > &psid, const elecstate::DensityMatrix< TK, double > *dm, hamilt::HamiltLCAO< TK, TR > *p_ham, const int &iter, const bool &conv_esolver, const int rank, std::ostream &ofs_running)
	output deepks-related labels, descriptors and energy corrections
std::string	get_filename (const std::string &file_type, const int &label_type, const int &iter)
	Get the filename for deepks output files.

Private Attributes
std::shared_ptr< LCAO_Deepks< TK > >	ld

Constructor & Destructor Documentation

LCAO_Deepks_Interface()

template<typename TK , typename TR >

LCAO_Deepks_Interface< TK, TR >::LCAO_Deepks_Interface

(

std::shared_ptr< LCAO_Deepks< TK > >

ld_in

)

Constructor for LCAO_Deepks_Interface.

Parameters

ld_in

Member Function Documentation

get_filename()

template<typename TK , typename TR >

std::string LCAO_Deepks_Interface< TK, TR >::get_filename	(	const std::string &	file_type,
		const int &	label_type,
		const int &	iter
	)

Get the filename for deepks output files.

Parameters

file_type	Type of the file (e.g., "etot", "ftot", etc.)
label_type	Type of the label (from PARAM.inp.deepks_out_labels)
iter	Iteration number (e.g., -1 for after_scf, or specific iteration number)

Returns

The full path to the output file

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out_deepks_labels()

template<typename TK , typename TR >

void LCAO_Deepks_Interface< TK, TR >::out_deepks_labels	(	const double &	etot,
		const int &	nks,
		const int &	nat,
		const int &	nlocal,
		const ModuleBase::matrix &	ekb,
		const std::vector< ModuleBase::Vector3< double > > &	kvec_d,
		const UnitCell &	ucell,
		const LCAO_Orbitals &	orb,
		const Grid_Driver &	GridD,
		const Parallel_Orbitals *	ParaV,
		const psi::Psi< TK > &	psid,
		const elecstate::DensityMatrix< TK, double > *	dm,
		hamilt::HamiltLCAO< TK, TR > *	p_ham,
		const int &	iter,
		const bool &	conv_esolver,
		const int	rank,
		std::ostream &	ofs_running
	)

output deepks-related labels, descriptors and energy corrections

Parameters

[in]	etot
[in]	nks
[in]	nat
[in]	nlocal
[in]	ekb
[in]	kvec_d
[in]	ucell
[in]	orb
[in]	GridD
[in]	ParaV
[in]	psid
[in]	dm
[in]	p_ham
[in]	iter
[in]	conv_esolver
[in]	rank

ebase :no deepks E_delta including

no scf, e_tot=e_base

print out deepks information to the screen

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Member Data Documentation

ld

template<typename TK , typename TR >

std::shared_ptr<LCAO_Deepks<TK> > LCAO_Deepks_Interface< TK, TR >::ld

private

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