#include <atom_pseudo.h>

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Public Member Functions
	Atom_pseudo ()

	~Atom_pseudo ()

void	set_d_so (ModuleBase::ComplexMatrix &d_so_in, const int &nproj_in, const int &nproj_in_so, const bool has_so)

void	get_d (const int &is, const int &p1, const int &p2, const std::complex< double > *&tmp_d)

void	get_d (const int &is, const int &p1, const int &p2, const double *&tmp_d)

void	bcast_atom_pseudo (void)

Public Member Functions inherited from pseudo
	pseudo ()

	~pseudo ()

void	check_betar ()
	Check the input data for non-normal numbers in the betar. Subsequent values following non-normal numbers will be reset to zero to prevent potential computational issues arising from invalid data.

void	print_pseudo_h (std::ofstream &ofs)

void	print_pseudo_atom (std::ofstream &ofs)

void	print_pseudo_vl (std::ofstream &ofs)

void	print_pseudo (std::ofstream &ofs)

Public Attributes
ModuleBase::ComplexArray	d_so

ModuleBase::matrix	d_real

int	nproj

int	nproj_soc

std::vector< int >	non_zero_count_soc = {0, 0, 0, 0}

std::vector< std::vector< int > >	index1_soc = {{}, {}, {}, {}}

std::vector< std::vector< int > >	index2_soc = {{}, {}, {}, {}}

Public Attributes inherited from pseudo
bool	has_so = false

int	nv = 0

std::string	psd

std::string	pp_type

bool	tvanp = false

bool	nlcc = false

std::string	xc_func

double	zv = 0

double	etotps = 0.0

double	ecutwfc = 0.0

double	ecutrho = 0.0

int	lmax = 0

int	mesh = 0

int	nchi = 0

int	nbeta = 0

int	nqlc = 0

int	kkbeta = 0

std::vector< std::string >	els = {}

std::vector< int >	lchi = {}

std::vector< double >	oc = {}

std::vector< double >	jjj = {}

std::vector< double >	jchi = {}

std::vector< int >	nn = {}

std::vector< double >	vloc_at = {}

std::vector< double >	r = {}

std::vector< double >	rab = {}

std::vector< double >	rho_atc = {}

std::vector< double >	rho_at = {}

ModuleBase::matrix	chi

int	msh = 0

double	rcut = 0.0

std::vector< int >	lll = {}

ModuleBase::matrix	dion

ModuleBase::matrix	betar

int	nh = 0

ModuleBase::realArray	qfuncl

ModuleBase::matrix	qqq

Constructor & Destructor Documentation

◆ Atom_pseudo()

Atom_pseudo::Atom_pseudo ( )

◆ ~Atom_pseudo()

Atom_pseudo::~Atom_pseudo ( )

Member Function Documentation

◆ bcast_atom_pseudo()

void Atom_pseudo::bcast_atom_pseudo ( void )

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◆ get_d() [1/2]

void Atom_pseudo::get_d	(	const int &	is,
		const int &	p1,
		const int &	p2,
		const double *&	tmp_d
	)

inline

◆ get_d() [2/2]

void Atom_pseudo::get_d	(	const int &	is,
		const int &	p1,
		const int &	p2,
		const std::complex< double > *&	tmp_d
	)

inline

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◆ set_d_so()

void Atom_pseudo::set_d_so	(	ModuleBase::ComplexMatrix &	d_so_in,
		const int &	nproj_in,
		const int &	nproj_in_so,
		const bool	has_so
	)

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Member Data Documentation

◆ d_real

ModuleBase::matrix Atom_pseudo::d_real

◆ d_so

ModuleBase::ComplexArray Atom_pseudo::d_so

◆ index1_soc

std::vector<std::vector<int> > Atom_pseudo::index1_soc = {{}, {}, {}, {}}

◆ index2_soc

std::vector<std::vector<int> > Atom_pseudo::index2_soc = {{}, {}, {}, {}}

◆ non_zero_count_soc

std::vector<int> Atom_pseudo::non_zero_count_soc = {0, 0, 0, 0}

◆ nproj

int Atom_pseudo::nproj

◆ nproj_soc

int Atom_pseudo::nproj_soc

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

/home/runner/work/abacus-develop/abacus-develop/source/source_cell/atom_pseudo.h
/home/runner/work/abacus-develop/abacus-develop/source/source_cell/atom_pseudo.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_cell/module_symmetry/test/symmetry_test_analysis.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_cell/module_symmetry/test/symmetry_test_symtrz.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_cell/test/klist_test.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_cell/test/klist_test_para.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_esolver/test/for_test.h
/home/runner/work/abacus-develop/abacus-develop/source/source_estate/module_dm/test/tmp_mocks.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_hamilt/module_surchem/test/setcell.h
/home/runner/work/abacus-develop/abacus-develop/source/source_hamilt/module_vdw/test/vdw_test.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_io/test/bessel_basis_test.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_io/test/for_testing_klist.h
/home/runner/work/abacus-develop/abacus-develop/source/source_io/test/outputlog_test.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_io/test/tmp_mocks.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_io/test/to_qo_test.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_hcontainer/test/tmp_mocks.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_lr/ri_benchmark/test/ri_benchmark_test.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_operator_lcao/test/tmp_mocks.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_ri/module_exx_symmetry/test/symmetry_rotation_test.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_psi/test/psi_initializer_unit_test.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_relax/test/for_test.h
/home/runner/work/abacus-develop/abacus-develop/source/source_relax/test/relax_test.h

Public Member Functions

Public Attributes