#include <ORB_read.h>

Collaboration diagram for LCAO_Orbitals:

Public Member Functions
	LCAO_Orbitals ()
	PLEASE avoid using 'ORB' as global variable.

	~LCAO_Orbitals ()

void	init (std::ofstream &ofs_in, const int &ntype, const std::string &orbital_dir, const std::string *orbital_file, const std::string &descriptor_file, const int &lmax, const double &lcao_ecut_in, const double &lcao_dk_in, const double &lcao_dr_in, const double &lcao_rmax_in, const bool &deepks_setorb, const int &out_mat_r, const bool &force_flag, const int &my_rank)

void	Read_Orbitals (std::ofstream &ofs_in, const int &ntype_in, const int &lmax_in, const bool &deepks_setorb, const int &out_mat_r, const bool &force_flag, const int &my_rank)

void	Read_PAO (std::ofstream &ofs_in, const int &it, const bool &force_flag, const int &my_rank)

void	Read_Descriptor (std::ofstream &ofs_in, const bool &force_flag, const int &my_rank)

void	bcast_files (const int &ntype_in, const int &my_rank)

const double &	get_ecutwfc () const

const int &	get_kmesh () const

const double &	get_dk () const

const double &	get_dR () const

const double &	get_Rmax () const

const int &	get_lmax () const

const int &	get_lmax_d () const
	lmax of descriptor basis

const int &	get_nchimax () const

const int &	get_nchimax_d () const
	nchimax of descriptor basis

const int &	get_ntype () const

const double &	get_dr_uniform () const

const double &	get_rcutmax_Phi () const

std::vector< double >	cutoffs () const

Public Attributes
Numerical_Orbital *	Phi
	numerical atomic orbitals

Numerical_Orbital *	Alpha
	descriptor bases, saved as one-type atom orbital

double	ecutwfc

double	dk

double	dR

double	Rmax

double	dr_uniform

bool	read_in_flag

std::vector< std::string >	orbital_file

std::vector< std::string >	nonlocal_file

std::string	descriptor_file

Private Member Functions
void	read_orb_file (std::ofstream &ofs_in, std::ifstream &ifs, const int &it, int &lmax, int &nchimax, Numerical_Orbital *ao, const bool &force_flag, const int &my_rank)

Private Attributes
int	ntype

int	kmesh

int	lmax

int	nchimax

int	lmax_d

int	nchimax_d

double	rcutmax_Phi

Friends
class	TwoCenterBundle

Detailed Description

advices for reconstructions:

each set of orbitals should have: lmax, dr, dk, rmax, lmax, etc.

the orbitals include : NAO, non-local projectors, descriptors, etc.

mohan note 2021-02-13

Constructor & Destructor Documentation

◆ LCAO_Orbitals()

LCAO_Orbitals::LCAO_Orbitals ( )

PLEASE avoid using 'ORB' as global variable.

◆ ~LCAO_Orbitals()

LCAO_Orbitals::~LCAO_Orbitals ( )

Member Function Documentation

◆ bcast_files()

void LCAO_Orbitals::bcast_files	(	const int &	ntype_in,
		const int &	my_rank
	)

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◆ cutoffs()

std::vector< double > LCAO_Orbitals::cutoffs ( ) const

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◆ get_dk()

const double & LCAO_Orbitals::get_dk ( ) const

inline

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◆ get_dR()

const double & LCAO_Orbitals::get_dR ( ) const

inline

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◆ get_dr_uniform()

const double & LCAO_Orbitals::get_dr_uniform ( ) const

inline

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◆ get_ecutwfc()

const double & LCAO_Orbitals::get_ecutwfc ( ) const

inline

◆ get_kmesh()

const int & LCAO_Orbitals::get_kmesh ( ) const

inline

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◆ get_lmax()

const int & LCAO_Orbitals::get_lmax ( ) const

inline

◆ get_lmax_d()

const int & LCAO_Orbitals::get_lmax_d ( ) const

inline

lmax of descriptor basis

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◆ get_nchimax()

const int & LCAO_Orbitals::get_nchimax ( ) const

inline

◆ get_nchimax_d()

const int & LCAO_Orbitals::get_nchimax_d ( ) const

inline

nchimax of descriptor basis

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◆ get_ntype()

const int & LCAO_Orbitals::get_ntype ( ) const

inline

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◆ get_rcutmax_Phi()

const double & LCAO_Orbitals::get_rcutmax_Phi ( ) const

inline

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◆ get_Rmax()

const double & LCAO_Orbitals::get_Rmax ( ) const

inline

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◆ init()

void LCAO_Orbitals::init	(	std::ofstream &	ofs_in,
		const int &	ntype,
		const std::string &	orbital_dir,
		const std::string *	orbital_file,
		const std::string &	descriptor_file,
		const int &	lmax,
		const double &	lcao_ecut_in,
		const double &	lcao_dk_in,
		const double &	lcao_dr_in,
		const double &	lcao_rmax_in,
		const bool &	deepks_setorb,
		const int &	out_mat_r,
		const bool &	force_flag,
		const int &	my_rank
	)

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◆ Read_Descriptor()

void LCAO_Orbitals::Read_Descriptor	(	std::ofstream &	ofs_in,
		const bool &	force_flag,
		const int &	my_rank
	)

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◆ read_orb_file()

void LCAO_Orbitals::read_orb_file	(	std::ofstream &	ofs_in,
		std::ifstream &	ifs,
		const int &	it,
		int &	lmax,
		int &	nchimax,
		Numerical_Orbital *	ao,
		const bool &	force_flag,
		const int &	my_rank
	)

private

◆ Read_Orbitals()

void LCAO_Orbitals::Read_Orbitals	(	std::ofstream &	ofs_in,
		const int &	ntype_in,
		const int &	lmax_in,
		const bool &	deepks_setorb,
		const int &	out_mat_r,
		const bool &	force_flag,
		const int &	my_rank
	)

(1) check dk, dR, Rmax.

ntype: number of atom species

lmax: lmax used in local orbitals as basis sets

(2) set the kmesh according to ecutwfc and dk.

calculate number of k mesh according to energy cutoff. Mohan choose ecutwfc according to interpolation requirement.

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◆ Read_PAO()

void LCAO_Orbitals::Read_PAO	(	std::ofstream &	ofs_in,
		const int &	it,
		const bool &	force_flag,
		const int &	my_rank
	)

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Friends And Related Symbol Documentation

◆ TwoCenterBundle

friend class TwoCenterBundle

friend

Member Data Documentation

◆ Alpha

Numerical_Orbital* LCAO_Orbitals::Alpha

descriptor bases, saved as one-type atom orbital

◆ descriptor_file

std::string LCAO_Orbitals::descriptor_file

◆ dk

double LCAO_Orbitals::dk

◆ dR

double LCAO_Orbitals::dR

◆ dr_uniform

double LCAO_Orbitals::dr_uniform

◆ ecutwfc

double LCAO_Orbitals::ecutwfc

◆ kmesh

int LCAO_Orbitals::kmesh

private

◆ lmax

int LCAO_Orbitals::lmax

private

◆ lmax_d

int LCAO_Orbitals::lmax_d

private

◆ nchimax

int LCAO_Orbitals::nchimax

private

◆ nchimax_d

int LCAO_Orbitals::nchimax_d

private

◆ nonlocal_file

std::vector<std::string> LCAO_Orbitals::nonlocal_file

◆ ntype

int LCAO_Orbitals::ntype

private

◆ orbital_file

std::vector<std::string> LCAO_Orbitals::orbital_file

◆ Phi

Numerical_Orbital* LCAO_Orbitals::Phi

numerical atomic orbitals

◆ rcutmax_Phi

double LCAO_Orbitals::rcutmax_Phi

private

◆ read_in_flag

bool LCAO_Orbitals::read_in_flag

◆ Rmax

double LCAO_Orbitals::Rmax

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

/home/runner/work/abacus-develop/abacus-develop/source/source_basis/module_ao/ORB_read.h
/home/runner/work/abacus-develop/abacus-develop/source/source_basis/module_ao/ORB_read.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_cell/test/sepcell_test.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_io/json_output/test/para_json_test.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_operator_lcao/test/tmp_mocks.cpp

Public Member Functions

Public Attributes

Private Member Functions

Private Attributes

Friends

Detailed Description

advices for reconstructions:

Constructor & Destructor Documentation

◆ LCAO_Orbitals()

◆ ~LCAO_Orbitals()

Member Function Documentation

◆ bcast_files()

◆ cutoffs()

◆ get_dk()

◆ get_dR()

◆ get_dr_uniform()

◆ get_ecutwfc()

◆ get_kmesh()

◆ get_lmax()

◆ get_lmax_d()

◆ get_nchimax()

◆ get_nchimax_d()

◆ get_ntype()

◆ get_rcutmax_Phi()

◆ get_Rmax()

◆ init()

◆ Read_Descriptor()

◆ read_orb_file()

◆ Read_Orbitals()

◆ Read_PAO()

Friends And Related Symbol Documentation

◆ TwoCenterBundle

Member Data Documentation

◆ Alpha

◆ descriptor_file

◆ dk

◆ dR

◆ dr_uniform

◆ ecutwfc

◆ kmesh

◆ lmax

◆ lmax_d

◆ nchimax

◆ nchimax_d

◆ nonlocal_file

◆ ntype

◆ orbital_file

◆ Phi

◆ rcutmax_Phi

◆ read_in_flag

◆ Rmax