TwoCenterTableTest Class Reference

Inheritance diagram for TwoCenterTableTest:

Collaboration diagram for TwoCenterTableTest:

Protected Member Functions
void	SetUp ()
void	TearDown ()

Protected Attributes
TwoCenterTable	S_tab
TwoCenterTable	T_tab
TwoCenterTable	betapsi_tab
RadialCollection	orb
int	nfile = 0
std::string *	file = nullptr
	number of orbital files
std::string	log_file = "./test_files/two_center_table.log"
	file for logging
double	tol = 1e-6
double	tol_d_abs = 1e-5
	tolerance for comparison between new and legacy tables
double	tol_d_rel = 1e-2
	absolute tolerance for derivative table (compared to finite difference)

Detailed Description

Tested functions:

• build
  • builds a two-center integral radial table from two RadialCollection objects

Member Function Documentation

SetUp()

void TwoCenterTableTest::SetUp ( )

protected

TearDown()

void TwoCenterTableTest::TearDown ( )

protected

Member Data Documentation

betapsi_tab

TwoCenterTable TwoCenterTableTest::betapsi_tab

protected

file

std::string* TwoCenterTableTest::file = nullptr

protected

number of orbital files

orbital files to read from

log_file

std::string TwoCenterTableTest::log_file = "./test_files/two_center_table.log"

protected

file for logging

nfile

int TwoCenterTableTest::nfile = 0

protected

orb

RadialCollection TwoCenterTableTest::orb

protected

S_tab

TwoCenterTable TwoCenterTableTest::S_tab

protected

T_tab

TwoCenterTable TwoCenterTableTest::T_tab

protected

tol

double TwoCenterTableTest::tol = 1e-6

protected

tol_d_abs

double TwoCenterTableTest::tol_d_abs = 1e-5

protected

tolerance for comparison between new and legacy tables

tol_d_rel

double TwoCenterTableTest::tol_d_rel = 1e-2

protected

absolute tolerance for derivative table (compared to finite difference)

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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_nao/test/two_center_table_test.cpp