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::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(), madness::FunctionFactory< T, NDIM >::functor(), gaussian2(), madness::FunctionDefaults< NDIM >::get_thresh(), madness::inner(), madness::SCF::make_nuclear_potential(), madness::SCF::molecule, madness::Nemo::NemoCalculationParameters::ncf(), param, madness::SCF::param, madness::SCF::potentialmanager, madness::print(), madness::CalculationParameters::read_input_and_commandline_options(), madness::commandlineparser::set_keyval(), madness::Function< T, NDIM >::square(), thresh, madness::FunctionFactory< T, NDIM >::truncate_on_project(), 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(), madness::FunctionFactory< T, NDIM >::functor(), k, K(), madness::matrix_inner(), madness::norm2s(), madness::print(), madness::World::rank(), madness::BaseTensor::size(), madness::sub(), thresh, madness::Function< T, NDIM >::thresh(), madness::FunctionFactory< T, NDIM >::thresh(), and madness::FunctionFactory< T, NDIM >::truncate_on_project().

main()

int main	(	int	argc,
		char **	argv
	)

References SafeMPI::COMM_WORLD, madness::WorldGopInterface::fence(), madness::finalize(), madness::World::gop, madness::initialize(), 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(), write_test_input::filename(), madness::FunctionFactory< T, NDIM >::functor(), gaussian2(), madness::FunctionDefaults< NDIM >::get_thresh(), madness::inner(), madness::SCF::make_nuclear_potential(), madness::SCF::molecule, madness::Nemo::NemoCalculationParameters::ncf(), param, madness::SCF::param, madness::SCF::potentialmanager, madness::print(), madness::CalculationParameters::read_input_and_commandline_options(), madness::commandlineparser::set_keyval(), madness::Function< T, NDIM >::square(), madness::square(), T(), thresh, madness::FunctionFactory< T, NDIM >::truncate_on_project(), 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::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]	world	the world
[in]	op	the operator to be tested, must implement op(vecfuncT,vecfuncT)
[in]	thresh	the 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

)

References std::abs(), madness::abs_square(), alpha, check_err(), madness::Coulomb< T, NDIM >::compute_potential(), madness::copy(), madness::FunctionFactory< T, NDIM >::functor(), madness::g, madness::FunctionDefaults< NDIM >::get_thresh(), madness::inner(), 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, madness::Function< T, NDIM >::thresh(), and madness::FunctionFactory< T, NDIM >::truncate_on_project().

test_dnuclear()

int test_dnuclear

(

World &

world

)

References dnuclear_anchor_test(), madness::FunctionDefaults< NDIM >::get_thresh(), 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::FunctionFactory< T, NDIM >::functor(), madness::FunctionDefaults< NDIM >::get_thresh(), K(), lo, madness::name(), madness::print(), madness::World::rank(), madness::FunctionDefaults< NDIM >::set_cubic_cell(), madness::FunctionDefaults< NDIM >::set_thresh(), smalltest, T(), thresh, madness::FunctionFactory< T, NDIM >::thresh(), and madness::FunctionFactory< T, NDIM >::truncate_on_project().

test_fock()

int test_fock

(

World &

world

)

References check_err(), madness::f, f1, write_test_input::filename(), madness::FunctionFactory< T, NDIM >::functor(), madness::Nemo::get_calc(), madness::FunctionDefaults< NDIM >::get_thresh(), K(), param, madness::print(), madness::World::rank(), madness::commandlineparser::set_keyval(), madness::FunctionDefaults< NDIM >::set_thresh(), T(), thresh, madness::FunctionFactory< T, NDIM >::truncate_on_project(), 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]	world	the world
[in]	op	the operator to be tested, must implement op(vecfuncT,vecfuncT)
[in]	thresh	the 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

)

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

test_nemo()

int test_nemo

(

World &

world

)

References check_err(), madness::Nemo::compute_fock_matrix(), energy, write_test_input::filename(), madness::Nemo::get_calc(), madness::FunctionDefaults< NDIM >::get_thresh(), madness::Nemo::make_fock_operator(), 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(), 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, madness::XCOperator< T, NDIM >::compute_xc_energy(), e(), f1, f2, madness::FunctionFactory< T, NDIM >::functor(), madness::FunctionDefaults< NDIM >::get_thresh(), madness::inner(), MADNESS_CHECK, madness::print(), madness::World::rank(), madness::refine_to_common_level(), madness::FunctionDefaults< NDIM >::set_cubic_cell(), madness::XCOperator< T, NDIM >::set_ispin(), 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().