InfoNonlocal Class Reference

#include <setup_nonlocal.h>

Collaboration diagram for InfoNonlocal:

Public Member Functions
	InfoNonlocal ()
	~InfoNonlocal ()
const double &	get_rcutmax_Beta (void) const
void	Set_NonLocal (const int &it, Atom *atom, int &n_projectors, const int &kmesh, const double &dk, const double &dr_uniform, std::ofstream &log)
	in order to get rid of the .NONLOCAL file.
void	Read_NonLocal (const int &it, Atom *atom, int &n_projectors, const int &my_rank, const int &kmesh, const double &dk, const double &dr_uniform, const std::string &nonlocalFile)
	read in the NONLOCAL projector from file.
void	setupNonlocal (const int &ntype, Atom *atoms, std::ofstream &log, LCAO_Orbitals &orb)

Public Attributes
Numerical_Nonlocal *	Beta
int *	nproj
	nonlocal projectors (1-dimension array)
int	nprojmax
double	rcutmax_Beta

Constructor & Destructor Documentation

InfoNonlocal()

InfoNonlocal::InfoNonlocal

(

)

• Tested Functions:
  • Fcoef::create to create a 5 dimensional array of complex numbers
  • Soc::set_fcoef to set the fcoef array
  • Soc::spinor to calculate the spinor
  • Soc::rot_ylm to calculate the rotation matrix
  • Soc::sph_ind to calculate the m index of the spherical harmonics

~InfoNonlocal()

InfoNonlocal::~InfoNonlocal

(

)

Member Function Documentation

get_rcutmax_Beta()

const double & InfoNonlocal::get_rcutmax_Beta ( void  ) const

inline

Read_NonLocal()

void InfoNonlocal::Read_NonLocal	(	const int &	it,
		Atom *	atom,
		int &	n_projectors,
		const int &	my_rank,
		const int &	kmesh,
		const double &	dk,
		const double &	dr_uniform,
		const std::string &	nonlocalFile
	)

read in the NONLOCAL projector from file.

Set_NonLocal()

void InfoNonlocal::Set_NonLocal	(	const int &	it,
		Atom *	atom,
		int &	n_projectors,
		const int &	kmesh,
		const double &	dk,
		const double &	dr_uniform,
		std::ofstream &	log
	)

in order to get rid of the .NONLOCAL file.

setupNonlocal()

void InfoNonlocal::setupNonlocal	(	const int &	ntype,
		Atom *	atoms,
		std::ofstream &	log,
		LCAO_Orbitals &	orb
	)

Member Data Documentation

Beta

Numerical_Nonlocal* InfoNonlocal::Beta

NON-LOCAL part for LCAO

nproj

int* InfoNonlocal::nproj

nonlocal projectors (1-dimension array)

nprojmax

int InfoNonlocal::nprojmax

rcutmax_Beta

double InfoNonlocal::rcutmax_Beta

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

• /home/runner/work/abacus-develop/abacus-develop/source/source_cell/setup_nonlocal.h
• /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_cell/test/sepcell_test.cpp
• /home/runner/work/abacus-develop/abacus-develop/source/source_estate/test/elecstate_base_test.cpp
• /home/runner/work/abacus-develop/abacus-develop/source/source_estate/test/elecstate_print_test.cpp
• /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/json_output/test/para_json_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_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_pw/module_pwdft/test/structure_factor_test.cpp