test_operator_diagnostics.cc File Reference

#include <madness/mra/mra.h>
#include <madness/mra/commandlineparser.h>
#include <madness/chem/CCStructures.h>
#include <madness/chem/electronic_correlation_factor.h>
#include <madness/chem/projector.h>
#include <madness/chem/exchange_commutator.h>
#include <madness/chem/SCFOperators.h>
#include <madness/world/test_utilities.h>

Include dependency graph for test_operator_diagnostics.cc:

Namespaces
namespace	gaussians

Functions
template<std::size_t LDIM>
double	gaussians::g05 (const Vector< double, LDIM > &r)
template<std::size_t LDIM>
double	gaussians::g10 (const Vector< double, LDIM > &r)
template<std::size_t LDIM>
double	gaussians::g20 (const Vector< double, LDIM > &r)
template<std::size_t LDIM>
double	gaussians::g30 (const Vector< double, LDIM > &r)
template<std::size_t LDIM>
double	gaussians::g40 (const Vector< double, LDIM > &r)
template<std::size_t LDIM>
double	gaussians::g50 (const Vector< double, LDIM > &r)
template<std::size_t NDIM>
double	g_phi_i_phi_j (const Vector< double, NDIM > &r)
int	main (int argc, char **argv)
template<std::size_t NDIM>
int	test_ctor_orthonormalization (World &world)
template<std::size_t NDIM>
int	test_diagnose_GQKffK (World &world)
template<std::size_t NDIM>
int	test_diagnose_GQUe (World &world)
template<std::size_t NDIM>
int	test_diagnose_GUe (World &world)
template<std::size_t NDIM>
int	test_diagnose_Ue (World &world)
template<std::size_t NDIM>
int	test_GQUe (World &world)
template<std::size_t NDIM>
int	test_GUe (World &world)
template<std::size_t NDIM>
int	test_project_ab (World &world)

Function Documentation

g_phi_i_phi_j()

template<std::size_t NDIM>

double g_phi_i_phi_j

(

const Vector< double, NDIM > &

r

)

References NDIM.

Referenced by test_project_ab().

main()

int main	(	int	argc,
		char **	argv )

References e(), madness::WorldGopInterface::fence(), madness::finalize(), madness::World::gop, madness::initialize(), k, madness::print(), madness::World::rank(), madness::FunctionDefaults< NDIM >::set_cubic_cell(), madness::FunctionDefaults< NDIM >::set_k(), madness::FunctionDefaults< NDIM >::set_tensor_type(), madness::FunctionDefaults< NDIM >::set_thresh(), madness::startup(), test_ctor_orthonormalization(), test_diagnose_GQKffK(), test_diagnose_GQUe(), test_diagnose_GUe(), thresh, and madness::TT_2D.

test_ctor_orthonormalization()

template<std::size_t NDIM>

int test_ctor_orthonormalization

(

World &

world

)

References madness::DiagnosticMatrix< T, NDIM >::ao_basis, madness::test_output::checkpoint(), madness::copy(), d, e(), madness::test_output::end(), madness::FunctionFactory< T, NDIM >::f(), gaussians::g10(), gaussians::g20(), gaussians::g30(), madness::FunctionDefaults< NDIM >::get_thresh(), madness::matrix_inner(), madness::DiagnosticMatrix< T, NDIM >::nbasis(), NDIM, madness::orthonormalize_symmetric(), and thresh.

Referenced by main().

test_diagnose_GQKffK()

template<std::size_t NDIM>

int test_diagnose_GQKffK

(

World &

world

)

References madness::apply(), madness::BSHOperator(), madness::test_output::checkpoint(), madness::FunctionFactory< T, NDIM >::compressed(), madness::copy(), madness::CoulombOperator(), madness::ExchangeCommutator::diagnose_GKffK(), madness::ExchangeCommutator::diagnose_GQKffK(), e(), madness::test_output::end(), energy, madness::FunctionFactory< T, NDIM >::f(), madness::WorldGopInterface::fence(), madness::Function< T, NDIM >::fill_cuspy_tree(), gaussians::g05(), gaussians::g10(), madness::CompositeFactory< T, NDIM, MDIM >::g12(), gaussians::g20(), madness::FunctionDefaults< NDIM >::get_thresh(), madness::World::gop, k, lo, madness::SeparatedConvolution< Q, NDIM >::modified(), madness::multiply(), NDIM, madness::Function< T, NDIM >::norm2(), madness::SeparatedConvolution< Q, NDIM >::particle(), madness::CompositeFactory< T, NDIM, MDIM >::particle1(), madness::CompositeFactory< T, NDIM, MDIM >::particle2(), madness::DiagnosticMatrix< T, NDIM >::print_report(), madness::Function< T, NDIM >::scale(), madness::StrongOrthogonalityProjector< T, NDIM >::set_spaces(), madness::Function< T, NDIM >::truncate(), madness::truncate(), and u().

Referenced by main().

test_diagnose_GQUe()

template<std::size_t NDIM>

int test_diagnose_GQUe

(

World &

world

)

References madness::apply(), madness::BSHOperator(), madness::test_output::checkpoint(), madness::copy(), e(), madness::test_output::end(), energy, madness::FunctionFactory< T, NDIM >::f(), madness::WorldGopInterface::fence(), gaussians::g05(), gaussians::g10(), gaussians::g20(), madness::FunctionDefaults< NDIM >::get_thresh(), madness::World::gop, lo, madness::SeparatedConvolution< Q, NDIM >::modified(), NDIM, madness::Function< T, NDIM >::norm2(), madness::Function< T, NDIM >::scale(), and madness::StrongOrthogonalityProjector< T, NDIM >::set_spaces().

Referenced by main().

test_diagnose_GUe()

template<std::size_t NDIM>

int test_diagnose_GUe

(

World &

world

)

References madness::apply(), madness::BSHOperator(), madness::test_output::checkpoint(), e(), madness::test_output::end(), energy, madness::FunctionFactory< T, NDIM >::f(), gaussians::g05(), gaussians::g10(), gaussians::g20(), madness::FunctionDefaults< NDIM >::get_thresh(), lo, madness::SeparatedConvolution< Q, NDIM >::modified(), and NDIM.

Referenced by main().

test_diagnose_Ue()

template<std::size_t NDIM>

int test_diagnose_Ue

(

World &

world

)

References bsh_eps, madness::BSHOperator(), madness::test_output::checkpoint(), e(), madness::test_output::end(), madness::FunctionFactory< T, NDIM >::f(), gaussians::g05(), gaussians::g10(), gaussians::g20(), madness::FunctionDefaults< NDIM >::get_thresh(), lo, madness::SeparatedConvolution< Q, NDIM >::modified(), and NDIM.

test_GQUe()

template<std::size_t NDIM>

int test_GQUe

(

World &

world

)

References a, madness::test_output::checkpoint(), e(), madness::test_output::end(), energy, madness::FunctionFactory< T, NDIM >::f(), gaussians::g05(), gaussians::g10(), gaussians::g20(), madness::FunctionDefaults< NDIM >::get_thresh(), lo, madness::matrix_inner(), madness::DiagnosticMatrix< T, NDIM >::nbasis(), NDIM, thresh, and vi.

test_GUe()

template<std::size_t NDIM>

int test_GUe

(

World &

world

)

References a, b, madness::test_output::checkpoint(), e(), madness::test_output::end(), energy, madness::FunctionFactory< T, NDIM >::f(), gaussians::g05(), gaussians::g10(), gaussians::g20(), madness::FunctionDefaults< NDIM >::get_thresh(), lo, madness::matrix_inner(), madness::DiagnosticMatrix< T, NDIM >::nbasis(), NDIM, thresh, and vi.

test_project_ab()

template<std::size_t NDIM>

int test_project_ab

(

World &

world

)

References a, b, madness::test_output::checkpoint(), madness::test_output::end(), madness::FunctionFactory< T, NDIM >::f(), gaussians::g05(), gaussians::g10(), gaussians::g20(), g_phi_i_phi_j(), madness::FunctionDefaults< NDIM >::get_thresh(), madness::matrix_inner(), madness::DiagnosticMatrix< T, NDIM >::nbasis(), NDIM, thresh, and vi.