NumericalNonlocalLmTest Class Reference

Inheritance diagram for NumericalNonlocalLmTest:

Collaboration diagram for NumericalNonlocalLmTest:

Protected Member Functions
void	SetUp ()
void	TearDown ()
void	init ()
std::string	trim (std::string const &)
double	err_r2k2r (Numerical_Nonlocal_Lm &)
size_t	calc_nk (double const &ecutwfc, double const &dk)
void	change_k (Numerical_Nonlocal_Lm &, double const &ecut, double const &dk)
bool	check_file_match (size_t const &nline, double const *col1, double const *col2, double const &tol, std::string const &fname)

Protected Attributes
std::vector< Numerical_Nonlocal_Lm >	nnl
size_t	nproj_
std::string	elem_label_
int	index_atom_type_
double *	rab_
double *	r_radial_
std::vector< int >	l_
std::vector< int >	nr_
std::vector< double * >	beta_r_
size_t	nk_
double	dk_
double	dr_uniform_

Detailed Description

Tested functions

• set_NL_proj copies the input into class members
• get_kradial applies a radial Fourier transform to beta_r to obtain beta_k
• freemem deallocates the allocated memory of r_radial, rab, beta_r, beta_uniform, dbeta_uniform, k_radial & beta_k, and set them to nullptr
• renew allocates memory for r_radial, rab, beta_r, beta_uniform, dbeta_uniform, k_radial & beta_k, and set their content to all zero.
• plot saves beta_r, beta_k & beta_uniform to file
• all "getters" get access to class members
• operator= enables deep copy

Member Function Documentation

calc_nk()

size_t NumericalNonlocalLmTest::calc_nk ( double const &  ecutwfc, double const &  dk  )

protected

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change_k()

void NumericalNonlocalLmTest::change_k ( Numerical_Nonlocal_Lm &  nnl_, double const &  ecut, double const &  dk  )

protected

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check_file_match()

bool NumericalNonlocalLmTest::check_file_match ( size_t const &  nline, double const *  col1, double const *  col2, double const &  tol, std::string const &  fname  )

protected

err_r2k2r()

double NumericalNonlocalLmTest::err_r2k2r ( Numerical_Nonlocal_Lm &  nnl_tmp )

protected

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init()

void NumericalNonlocalLmTest::init ( )

protected

SetUp()

void NumericalNonlocalLmTest::SetUp ( )

protected

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TearDown()

void NumericalNonlocalLmTest::TearDown ( )

protected

trim()

std::string NumericalNonlocalLmTest::trim ( std::string const &  str )

protected

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Member Data Documentation

beta_r_

std::vector<double*> NumericalNonlocalLmTest::beta_r_

protected

dk_

double NumericalNonlocalLmTest::dk_

protected

dr_uniform_

double NumericalNonlocalLmTest::dr_uniform_

protected

elem_label_

std::string NumericalNonlocalLmTest::elem_label_

protected

index_atom_type_

int NumericalNonlocalLmTest::index_atom_type_

protected

l_

std::vector<int> NumericalNonlocalLmTest::l_

protected

nk_

size_t NumericalNonlocalLmTest::nk_

protected

nnl

std::vector<Numerical_Nonlocal_Lm> NumericalNonlocalLmTest::nnl

protected

nproj_

size_t NumericalNonlocalLmTest::nproj_

protected

nr_

std::vector<int> NumericalNonlocalLmTest::nr_

protected

r_radial_

double* NumericalNonlocalLmTest::r_radial_

protected

rab_

double* NumericalNonlocalLmTest::rab_

protected

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

• /home/runner/work/abacus-develop/abacus-develop/source/source_basis/module_ao/test/ORB_nonlocal_lm_test.cpp