MADNESS  0.10.1
Classes | Functions | Variables
test_SCFOperators.cc File Reference
#include <madness.h>
#include <madness/chem/SCFOperators.h>
#include <madness/chem/SCF.h>
#include <madness/chem/nemo.h>
#include <madness/chem/correlationfactor.h>
#include <madness/chem/write_test_input.h>
#include <typeinfo>
Include dependency graph for test_SCFOperators.cc:

Classes

class  GaussianGuess< NDIM >
 an N-dimensional real-valued Gaussian function More...
 
struct  refpotfunctor
 reference potential for the Poisson solver of a Gaussian More...
 

Functions

bool check_err (double err, double thresh, std::string msg)
 
int dnuclear_anchor_test (World &world)
 
template<typename T >
int exchange_anchor_test (World &world, Exchange< T, 3 > &K, const double thresh)
 anchor test for the exchange operator – partially hardwired More...
 
int main (int argc, char **argv)
 
int nuclear_anchor_test (World &world)
 
static double_complex p_minus (const coord_3d &xyz)
 complex function p-orbital with m_l=-1 More...
 
static double_complex p_plus (const coord_3d &xyz)
 complex function p-orbital with m_l=1 More...
 
bool similar (double val1, double val2, double thresh=1.e-6)
 
template<typename T , typename opT , std::size_t NDIM>
int test_asymmetric (World &world, const opT &op, double thresh)
 test if the operator return correct matrix elements if bra!=ket More...
 
template<typename T >
int test_coulomb (World &world)
 
int test_dnuclear (World &world)
 
template<typename T >
int test_exchange (World &world)
 
int test_fock (World &world)
 
template<typename T , typename opT , std::size_t NDIM>
int test_hermiticity (World &world, const opT &op, double thresh)
 test the hermiticity of the operator op and its translational invariance More...
 
template<typename T , std::size_t NDIM>
int test_kinetic (World &world)
 
int test_nemo (World &world)
 
int test_nuclear (World &world)
 
template<typename T >
int test_XCOperator (World &world)
 

Variables

bool smalltest = false
 

Function Documentation

◆ check_err()

bool check_err ( double  err,
double  thresh,
std::string  msg 
)

◆ dnuclear_anchor_test()

int dnuclear_anchor_test ( World world)

◆ exchange_anchor_test()

template<typename T >
int exchange_anchor_test ( World world,
Exchange< T, 3 > &  K,
const double  thresh 
)

◆ main()

int main ( int  argc,
char **  argv 
)

◆ nuclear_anchor_test()

int nuclear_anchor_test ( World world)

◆ p_minus()

static double_complex p_minus ( const coord_3d xyz)
static

complex function p-orbital with m_l=-1

References madness::Vector< T, N >::normf().

◆ p_plus()

static double_complex p_plus ( const coord_3d xyz)
static

complex function p-orbital with m_l=1

References madness::Vector< T, N >::normf().

◆ similar()

bool similar ( double  val1,
double  val2,
double  thresh = 1.e-6 
)

References thresh.

Referenced by test_read_restartaodata(), and test_XCOperator().

◆ test_asymmetric()

template<typename T , typename opT , std::size_t NDIM>
int test_asymmetric ( World world,
const opT &  op,
double  thresh 
)

test if the operator return correct matrix elements if bra!=ket

Parameters
[in]worldthe world
[in]opthe operator to be tested, must implement op(vecfuncT,vecfuncT)
[in]threshthe accuracy threshold
Returns
0 if test passes, 1 if test fails

References madness::_(), check_err(), madness::copy(), madness::FunctionFactory< T, NDIM >::functor(), NDIM, madness::Tensor< T >::normf(), op(), madness::print(), madness::BaseTensor::size(), thresh, and madness::FunctionFactory< T, NDIM >::truncate_on_project().

◆ test_coulomb()

template<typename T >
int test_coulomb ( World world)

◆ test_dnuclear()

int test_dnuclear ( World world)

◆ test_exchange()

template<typename T >
int test_exchange ( World world)

◆ test_fock()

int test_fock ( World world)

◆ test_hermiticity()

template<typename T , typename opT , std::size_t NDIM>
int test_hermiticity ( World world,
const opT &  op,
double  thresh 
)

test the hermiticity of the operator op and its translational invariance

Parameters
[in]worldthe world
[in]opthe operator to be tested, must implement op(vecfuncT,vecfuncT)
[in]threshthe accuracy threshold
Returns
0 if test passes, 1 if test fails

References madness::abs(), check_err(), madness::conj_transpose(), madness::copy(), madness::FunctionFactory< T, NDIM >::functor(), madness::Tensor< T >::normf(), op(), madness::print(), madness::BaseTensor::size(), thresh, and madness::FunctionFactory< T, NDIM >::truncate_on_project().

◆ test_kinetic()

template<typename T , std::size_t NDIM>
int test_kinetic ( World world)

◆ test_nemo()

int test_nemo ( World world)

◆ test_nuclear()

int test_nuclear ( World world)

◆ test_XCOperator()

template<typename T >
int test_XCOperator ( World world)

Variable Documentation

◆ smalltest

bool smalltest = false