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
 
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
 
static double_complex p_plus (const coord_3d &xyz)
 complex function p-orbital with m_l=1
 
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
 
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
 
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 
)

References madness::nonlinear_vector_solver(), madness::print(), and thresh.

Referenced by dnuclear_anchor_test(), exchange_anchor_test(), nuclear_anchor_test(), test_asymmetric(), test_coulomb(), test_fock(), test_hermiticity(), test_kinetic(), and test_nemo().

◆ dnuclear_anchor_test()

int dnuclear_anchor_test ( World &  world)

References check_err(), madness::copy(), madness::create_nuclear_correlation_factor(), gaussian2(), madness::FunctionDefaults< NDIM >::get_thresh(), madness::inner(), madness::SCF::make_nuclear_potential(), madness::SCF::molecule, madness::nonlinear_vector_solver(), param, madness::SCF::param, madness::SCF::potentialmanager, madness::print(), madness::commandlineparser::set_keyval(), madness::Function< T, NDIM >::square(), thresh, madness::Molecule::update_rcut_with_eprec(), and V().

Referenced by test_dnuclear().

◆ exchange_anchor_test()

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

anchor test for the exchange operator – partially hardwired

References alpha, check_err(), diff(), madness::Tensor< T >::fill(), k, K(), madness::matrix_inner(), madness::nonlinear_vector_solver(), madness::norm2s(), madness::print(), madness::World::rank(), madness::sub(), thresh, and madness::Function< T, NDIM >::thresh().

◆ main()

int main ( int  argc,
char **  argv 
)

References SafeMPI::COMM_WORLD, madness::WorldGopInterface::fence(), madness::finalize(), madness::World::gop, madness::initialize(), madness::nonlinear_vector_solver(), madness::print(), madness::World::rank(), madness::FunctionDefaults< NDIM >::set_k(), smalltest, madness::startup(), and test_dnuclear().

◆ nuclear_anchor_test()

int nuclear_anchor_test ( World &  world)

References check_err(), madness::copy(), madness::create_nuclear_correlation_factor(), gaussian2(), madness::FunctionDefaults< NDIM >::get_thresh(), madness::inner(), madness::SCF::make_nuclear_potential(), madness::SCF::molecule, madness::nonlinear_vector_solver(), param, madness::SCF::param, madness::SCF::potentialmanager, madness::print(), madness::commandlineparser::set_keyval(), madness::Function< T, NDIM >::square(), madness::square(), T(), thresh, V(), V1, and V2.

Referenced by test_nuclear().

◆ p_minus()

static double_complex p_minus ( const coord_3d &  xyz)
static

complex function p-orbital with m_l=-1

References madness::nonlinear_vector_solver().

◆ p_plus()

static double_complex p_plus ( const coord_3d &  xyz)
static

complex function p-orbital with m_l=1

References madness::nonlinear_vector_solver().

◆ similar()

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

References madness::nonlinear_vector_solver(), and 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(), NDIM, madness::nonlinear_vector_solver(), madness::Tensor< T >::normf(), op(), madness::print(), and thresh.

◆ test_coulomb()

template<typename T >
int test_coulomb ( World &  world)

References std::abs(), madness::abs_square(), alpha, check_err(), madness::Coulomb< T, NDIM >::compute_potential(), madness::copy(), madness::g, madness::FunctionDefaults< NDIM >::get_thresh(), madness::inner(), madness::nonlinear_vector_solver(), madness::Function< T, NDIM >::norm2(), madness::Coulomb< T, NDIM >::potential(), madness::print(), madness::World::rank(), madness::Coulomb< T, NDIM >::reset_poisson_operator_ptr(), madness::FunctionDefaults< NDIM >::set_cubic_cell(), madness::FunctionDefaults< NDIM >::set_thresh(), T(), thresh, and madness::Function< T, NDIM >::thresh().

◆ test_dnuclear()

int test_dnuclear ( World &  world)

References dnuclear_anchor_test(), madness::FunctionDefaults< NDIM >::get_thresh(), madness::nonlinear_vector_solver(), madness::print(), madness::World::rank(), madness::FunctionDefaults< NDIM >::set_cubic_cell(), madness::FunctionDefaults< NDIM >::set_thresh(), and thresh.

Referenced by main().

◆ test_exchange()

template<typename T >
int test_exchange ( World &  world)

References alpha, madness::conj(), madness::exchange_anchor_test(), madness::Tensor< T >::fill(), madness::FunctionDefaults< NDIM >::get_thresh(), K(), lo, madness::name(), madness::nonlinear_vector_solver(), madness::print(), madness::World::rank(), madness::FunctionDefaults< NDIM >::set_cubic_cell(), madness::FunctionDefaults< NDIM >::set_thresh(), smalltest, T(), and thresh.

◆ test_fock()

int test_fock ( World &  world)

References check_err(), madness::f, f1, madness::Nemo::get_calc(), madness::FunctionDefaults< NDIM >::get_thresh(), K(), madness::nonlinear_vector_solver(), param, madness::print(), madness::World::rank(), madness::commandlineparser::set_keyval(), madness::FunctionDefaults< NDIM >::set_thresh(), T(), thresh, V(), and madness::Nemo::value().

◆ 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::nonlinear_vector_solver(), op(), madness::print(), and thresh.

◆ test_kinetic()

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

References madness::abs(), std::abs(), check_err(), madness::f, madness::FunctionDefaults< NDIM >::get_thresh(), madness::inner(), madness::name(), NDIM, madness::nonlinear_vector_solver(), madness::norm2(), madness::print(), madness::World::rank(), madness::real(), madness::Function< T, NDIM >::scale(), madness::FunctionDefaults< NDIM >::set_cubic_cell(), T(), and thresh.

◆ test_nemo()

int test_nemo ( World &  world)

References check_err(), madness::Nemo::compute_fock_matrix(), energy, madness::Nemo::get_calc(), madness::FunctionDefaults< NDIM >::get_thresh(), madness::Nemo::make_fock_operator(), madness::nonlinear_vector_solver(), param, madness::print(), madness::NemoBase::R_square, madness::World::rank(), madness::commandlineparser::set_keyval(), madness::FunctionDefaults< NDIM >::set_thresh(), thresh, and madness::Nemo::value().

◆ test_nuclear()

int test_nuclear ( World &  world)

References madness::FunctionDefaults< NDIM >::get_thresh(), madness::nonlinear_vector_solver(), nuclear_anchor_test(), madness::print(), madness::World::rank(), madness::FunctionDefaults< NDIM >::set_cubic_cell(), madness::FunctionDefaults< NDIM >::set_thresh(), and thresh.

◆ test_XCOperator()

template<typename T >
int test_XCOperator ( World &  world)

custom ctor with information about the XC functional

References a1, a2, madness::abs_square(), alpha, beta, e(), f1, f2, madness::FunctionDefaults< NDIM >::get_thresh(), madness::inner(), MADNESS_CHECK, madness::nonlinear_vector_solver(), madness::print(), madness::World::rank(), madness::refine_to_common_level(), madness::FunctionDefaults< NDIM >::set_cubic_cell(), madness::FunctionDefaults< NDIM >::set_thresh(), similar(), smalltest, thresh, v, and xc.

Variable Documentation

◆ smalltest

bool smalltest = false

Referenced by madness::main(), main(), madness::test_exchange(), test_exchange(), and test_XCOperator().

Generated on Fri Apr 4 2025 13:55:21 for MADNESS by doxygen 1.9.8