#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< T, 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)

int	test_XCOperator_matrix (World &world)
	the xc Fock matrix: weak form vs divergence form, with and without an ncf

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(), test_nemo(), and test_XCOperator_matrix().

◆ dnuclear_anchor_test()

◆ 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, 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(), test_dnuclear(), test_nuclear(), and test_XCOperator_matrix().

◆ nuclear_anchor_test()

◆ 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()

◆ 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(), lo, madness::name(), madness::print(), madness::World::rank(), madness::FunctionDefaults< NDIM >::set_cubic_cell(), madness::FunctionDefaults< NDIM >::set_thresh(), smalltest, 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::FunctionDefaults< NDIM >::get_thresh(), madness::nemo, param, madness::print(), madness::World::rank(), madness::commandlineparser::set_keyval(), madness::FunctionDefaults< NDIM >::set_thresh(), thresh, madness::FunctionFactory< T, NDIM >::truncate_on_project(), and V().

◆ 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(), thresh, and madness::FunctionFactory< T, NDIM >::truncate_on_project().

◆ test_nemo()

int test_nemo ( World & world )

References check_err(), energy, write_test_input::filename(), madness::FunctionDefaults< NDIM >::get_thresh(), madness::nemo, param, madness::print(), madness::World::rank(), madness::commandlineparser::set_keyval(), madness::FunctionDefaults< NDIM >::set_thresh(), and thresh.

◆ 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.

Referenced by main().

◆ test_XCOperator()

template<typename T >

int test_XCOperator ( World & world )

◆ test_XCOperator_matrix()

int test_XCOperator_matrix ( World & world )

the xc Fock matrix: weak form vs divergence form, with and without an ncf

All four assemblies compute the same physical object, $F_{ij} = \langle\psi_i|\hat v_{xc}|\psi_j\rangle$ , so they must agree. That is a stronger statement than a hardwired reference number, which only pins the code to itself: here two structurally independent algorithms have to meet – the divergence form, whose multiplicative potential contains $-\nabla\cdot\mathbf X$ , and the weak form, which never forms that divergence at all – each evaluated on a different representation of the same orbitals, $\psi$ and the regularized $F=\psi/R$ .

The model is defined through $ F $ rather than $\psi$ : smooth sums of Gaussians, from which $\psi = RF$ inherits exactly the Kato cusp of the correlation factor at every nucleus. That is the paper's model density read backwards, and it lets the test avoid any division and never repeat the ncf's own formula.