ModuleIO::AngularMomentumCalculator Class Reference

#include <cal_pLpR.h>

Collaboration diagram for ModuleIO::AngularMomentumCalculator:

Public Member Functions
	AngularMomentumCalculator ()=delete
	AngularMomentumCalculator (const std::string &orbital_dir, const UnitCell &ucell, const double &search_radius, const int tdestructor, const int tgrid, const int tatom, const bool searchpbc, std::ofstream *ptr_log=nullptr, const int rank=0)
	Construct a new Angular Momentum Expectation Calculator object.
	~AngularMomentumCalculator ()=default
void	calculate (const std::string &prefix, const std::string &outdir, const UnitCell &ucell, const int precision=10, const int rank=0)

Private Member Functions
void	kernel (std::ofstream *ofs, const UnitCell &ucell, const char dir='x', const int precision=10)
	calculate the <phi_i|Lx/Ly/Lz|phi_j> matrix elements. Due to the large size of the matrix, the result will be printed to file directly.

Private Attributes
std::ofstream *	ofs_
std::unique_ptr< TwoCenterIntegrator >	calculator_
ModuleBase::SphericalBesselTransformer	sbt_
std::unique_ptr< RadialCollection >	orb_
std::unique_ptr< Grid_Driver >	neighbor_searcher_

Constructor & Destructor Documentation

AngularMomentumCalculator() [1/2]

ModuleIO::AngularMomentumCalculator::AngularMomentumCalculator ( )

delete

AngularMomentumCalculator() [2/2]

ModuleIO::AngularMomentumCalculator::AngularMomentumCalculator	(	const std::string &	orbital_dir,
		const UnitCell &	ucell,
		const double &	search_radius,
		const int	tdestructor,
		const int	tgrid,
		const int	tatom,
		const bool	searchpbc,
		std::ofstream *	ptr_log = nullptr,
		const int	rank = 0
	)

Construct a new Angular Momentum Expectation Calculator object.

Parameters

orbital_dir	the directory of the orbital file
ucell	the unit cell object
search_radius	the search radius for the neighboring atoms
tdestructor	test flag, for destructor
tgrid	test flag, for grid
tatom	test flag, for atom input
searchpbc
ptr_log	pointer to the ofstream object for logging

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~AngularMomentumCalculator()

ModuleIO::AngularMomentumCalculator::~AngularMomentumCalculator ( )

default

Member Function Documentation

calculate()

void ModuleIO::AngularMomentumCalculator::calculate	(	const std::string &	prefix,
		const std::string &	outdir,
		const UnitCell &	ucell,
		const int	precision = 10,
		const int	rank = 0
	)

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kernel()

void ModuleIO::AngularMomentumCalculator::kernel ( std::ofstream *  ofs, const UnitCell &  ucell, const char  dir = 'x', const int  precision = 10  )

private

calculate the <phi_i|Lx/Ly/Lz|phi_j> matrix elements. Due to the large size of the matrix, the result will be printed to file directly.

Parameters

ofs	pointer to the ofstream object for printing, if nullptr, the result will not be printed
ucell	the unit cell object
dir	the direction of the angular momentum operator, 'x', 'y' or 'z'
precision	the precision of the output, default is 10

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Member Data Documentation

calculator_

std::unique_ptr<TwoCenterIntegrator> ModuleIO::AngularMomentumCalculator::calculator_

private

neighbor_searcher_

std::unique_ptr<Grid_Driver> ModuleIO::AngularMomentumCalculator::neighbor_searcher_

private

ofs_

std::ofstream* ModuleIO::AngularMomentumCalculator::ofs_

private

orb_

std::unique_ptr<RadialCollection> ModuleIO::AngularMomentumCalculator::orb_

private

sbt_

ModuleBase::SphericalBesselTransformer ModuleIO::AngularMomentumCalculator::sbt_

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_io/cal_pLpR.h
• /home/runner/work/abacus-develop/abacus-develop/source/source_io/cal_pLpR.cpp