derivatives.cc File Reference

#include <madness/mra/mra.h>
#include <madness/mra/funcplot.h>
#include <string>

Include dependency graph for derivatives.cc:

Classes
struct	F
	simple class for testing the solver More...

Macros
#define	DOIT1
#define	DOIT2
#define	DOIT3
#define	PRINT(what, value)

Functions
double	gaussian (const coord_3d &r)
double	gaussian1 (const coord_3d &r)
double	gaussian2 (const coord_3d &r)
double	gaussian3 (const coord_3d &r)
double	gaussian_energy ()
int	main (int argc, char **argv)
std::vector< coord_3d >	make_pts (size_t n, double lo, double hi)
char *	p (char *buf, const char *name, int k, int initial_level, double thresh, int order)
void	plotter1 (const std::string &fname, const std::vector< coord_3d > &pts, real_function_3d &g0, real_function_3d &g1, real_function_3d &g2, real_function_3d &g3)
void	plotter2 (const std::string &fname, const std::vector< coord_3d > &pts, real_function_3d &g0, real_function_3d &g2)
void	plotter3 (const std::string &fname, const std::vector< coord_3d > &pts, real_function_3d &g0, real_function_3d &g3)
template<typename funcT>
Tensor< double >	tabulate (funcT &f, const std::vector< coord_3d > &pts)
void	test (World &world, int k, int initial_level, double thresh, int truncmode, bool refine)

Variables
const double	a_gaussian = 1.0
const std::size_t	bufsize =256
double(*	energy )() = gaussian_energy
double(*	f )(const coord_3d &) = gaussian
double(*	f1 )(const coord_3d &) = gaussian1
double(*	f2 )(const coord_3d &) = gaussian2
double(*	f3 )(const coord_3d &) = gaussian3
const std::string	funcname = "gaussian"
const double	L = 16.0

Macro Definition Documentation

DOIT1

#define DOIT1

Value:

    real_function_3d g1 = D(g);  \
    real_function_3d g2 = D(g1); \
    real_function_3d g3 = D(g2); \
    PRINT("relerrg1", g1.err(f1)/g1norm); \
    PRINT("relerrg2", g2.err(f2)/g2norm); \
    PRINT("relerrg3", g3.err(f3)/g3norm); \
    PRINT("e-<g1|g1>", e-g1.inner(g1));   \
    PRINT("e+<g|g2>", e+g.inner(g2));     \
        plotter1(p(buf,model.c_str(),k,initial_level,thresh,1), pts, g, g1, g2, g3);

Referenced by test().

DOIT2

#define DOIT2

Value:

    real_function_3d g2 = D(g); \
    PRINT("relerrg2", g2.err(f2)/g2norm); \
    PRINT("e+<g|g2>", e+g.inner(g2));     \
        plotter2(p(buf,model.c_str(),k,initial_level,thresh,2), pts, g, g2);

Referenced by test().

DOIT3

#define DOIT3

Value:

    real_function_3d g3 = D(g); \
    PRINT("relerrg3", g3.err(f3)/g3norm); \
        plotter3(p(buf,model.c_str(),k,initial_level,thresh,3),  pts, g, g3);

Referenced by test().

PRINT

#define PRINT	(		what,
			value )

Value:

print("@", initial_level, ",", k, ",", thresh, ",", model, ",", what, ",", value)

Referenced by test().

Function Documentation

gaussian()

double gaussian

(

const coord_3d &

r

)

References a, a_gaussian, and madness::constants::pi.

Referenced by main(), simple_example(), test_batch_fetch_chunked(), test_batch_store_and_fetch(), test_copy_function_from_other_world(), test_copy_function_from_other_world_through_cloud(), test_pointer_to_funcimpl(), and test_replication_policy().

gaussian1()

double gaussian1

(

const coord_3d &

r

)

References a, a_gaussian, and madness::constants::pi.

gaussian2()

double gaussian2

(

const coord_3d &

r

)

References a, a_gaussian, and madness::constants::pi.

Referenced by dnuclear_anchor_test(), and nuclear_anchor_test().

gaussian3()

double gaussian3

(

const coord_3d &

r

)

References a, a_gaussian, and madness::constants::pi.

gaussian_energy()

double gaussian_energy

(

)

References a, and a_gaussian.

main()

int main	(	int	argc,
		char **	argv )

References SafeMPI::COMM_WORLD, e(), madness::WorldGopInterface::fence(), madness::finalize(), madness::FunctionDefaults< NDIM >::initial_level, madness::World::gop, madness::initialize(), k, madness::print(), madness::World::rank(), madness::startup(), test(), and thresh.

make_pts()

std::vector< coord_3d > make_pts	(	size_t	n,
		double	lo,
		double	hi )

References h(), and lo.

Referenced by test().

p()

char * p	(	char *	buf,
		const char *	name,
		int	k,
		int	initial_level,
		double	thresh,
		int	order )

References bufsize, madness::FunctionDefaults< NDIM >::initial_level, k, madness::name(), and thresh.

Referenced by madness::atomic_shared_ptr< T >::atomic_shared_ptr(), madness::CCIntermediatePotentials::CCIntermediatePotentials(), madness::CubicInterpolationTable< T >::CubicInterpolationTable(), madness::FunctionImpl< T, LDIM >::FunctionImpl(), madness::Gnuplot::Gnuplot(), SafeMPI::Group::Group(), madness::BoxSurfaceDisplacementRange< NDIM >::Iterator::Iterator(), madness::NuclearCuspyBox_op< T, NDIM >::NuclearCuspyBox_op(), madness::WorldContainerImpl< keyT, valueT, hashfunT >::P2Op::P2Op(), madness::particle< PDIM >::particle(), madness::particle< PDIM >::particle(), PartitionPmap::PartitionPmap(), madness::Projector< T, NDIM >::Projector(), madness::detail::RemoteCounter::RemoteCounter(), madness::detail::RemoteCounter::RemoteCounter(), madness::detail::RemoteCounterImpl< T >::RemoteCounterImpl(), madness::RemoteReference< FutureImpl< T > >::RemoteReference(), madness::SystolicMatrixAlgorithm< T >::SystolicMatrixAlgorithm(), madness::detail::WorldPtr< T >::WorldPtr(), madness::CoeffTracker< T, LDIM >::activate(), madness::composite_product_op_NS< T, NDIM, opT, LDIM >::activate(), madness::CCSize::add_helper(), Akernel(), madness::TDHF::analyze(), madness::nemo_u1_functors::append(), madness::FunctionImpl< T, LDIM >::apply(), madness::TDHF::apply_G(), madness::CCPotentials::apply_s2b_operation(), madness::FunctionImpl< T, LDIM >::apply_source_driven(), madness::NuclearCorrelationFactor::atoms_near(), madness::GFit< T, NDIM >::bsh_fit_ndim(), madness::LowRankFunctionFactory< T, NDIM, LDIM >::build_taylor_y(), check_multiplication_table_c2v(), check_operator_multiplications_2d(), check_operator_multiplications_3d(), madness::Nemo::compute_all_cphf(), madness::CC2::compute_cc2_energy(), madness::Zcis::compute_fock_pt(), madness::MP3::compute_mp3_ef_with_permutational_symmetry(), madness::Zcis::compute_residuals(), madness::composite_product_op_NS< T, NDIM, opT, LDIM >::continue_recursion(), madness::FunctionImpl< T, NDIM >::Vphi_ij_u_op_NS< opT, LDIM >::continue_recursion(), madness::FunctionImpl< T, NDIM >::Vphi_op_NS< opT, LDIM >::continue_recursion(), madness::Pairs< Function< T, NDIM > >::convert(), TestCalculationParameters::copy_and_replace_key_in_parameters(), madness::detail::DeferredCleanup::deferred_cleanup, madness::WorldMemInfo::do_del(), madness::FunctionImpl< T, LDIM >::do_dirac_convolution(), madness::WorldMemInfo::do_new(), MicroTaskPartitioner::CustomPartitioner::do_partitioning(), madness::atomic_shared_ptr< T >::do_store(), madness::NuclearCorrelationFactor::dsmoothed_unitvec(), E0(), madness::PNOPairs::empty(), errsq(), madness::FunctionImpl< T, NDIM >::eval_cube(), AtomicBasis::eval_guess_density(), madness::AtomicBasis::eval_guess_density(), madness::exch_write_task_profile(), madness::atomic_shared_ptr< T >::exchange(), madness::exchange_sym_cost_aware_assign(), madness::exchange_sym_round_robin_assign(), f1(), madness::BatchTransport::finish_recv(), fit(), fit(), Key::foreach_child(), from_json(), madness::SCFResults::from_json(), G(), madness::gauss_legendre_numeric(), madness::DistributedMatrixDistribution::get_colrange(), madness::LowRankFunction< T, NDIM, LDIM >::get_functions(), madness::molecular_grid< NDIM >::get_grid(), GridBuilder::get_points(), madness::DistributedMatrixDistribution::get_range(), madness::Convolution1D< double_complex >::get_rnlp(), madness::DistributedMatrixDistribution::get_rowrange(), madness::SeparatedConvolution< double, 3 >::getop_modified(), madness::SeparatedConvolution< double, 3 >::getop_ns(), madness::gprofexit(), madness::FunctionImpl< T, LDIM >::hartree_product(), madness::has_data(), madness::BinSorter< T, inserterT >::insert(), madness::OEP::iterate(), madness::CC2::iterate_lrcc2_pairs(), madness::CC2::iterate_singles(), madness::legendre_polynomials(), madness::legendre_scaling_functions(), madness::archive::ArchiveLoadImpl< Archive, const DerivativeBase< T, NDIM > * >::load(), madness::archive::ArchiveLoadImpl< Archive, const SeparatedConvolution< T, NDIM > * >::load(), madness::archive::ArchiveLoadImpl< Archive, madness::detail::WorldPtr< T > >::load(), madness::archive::ArchiveLoadImpl< Archive, std::map< T, Q, Compare, Alloc >, std::enable_if_t< is_serializable_v< Archive, T > &&is_serializable_v< Archive, Q > > >::load(), madness::archive::ArchiveLoadImpl< ParallelInputArchive< archiveT >, CCPairFunction< T, NDIM > >::load(), madness::detail::RemoteCounter::load_(), madness::LoadBalanceDeux< NDIM >::load_balance(), madness::OEP::load_restartdata(), main(), main(), madness::composite_product_op_NS< T, NDIM, opT, LDIM >::make_child(), madness::CCPotentials::make_constant_part_macrotask(), madness::CubicInterpolationTable< T >::make_interpolation(), madness::MP2::make_pair(), madness::detail::make_term_impl(), madness::detail::make_term_inputs_reconstructed(), madness::detail::make_term_inputs_redundant(), makedata(), madness::population::matrix_power(), madness::Convolution1D< double_complex >::mod_nonstandard(), madness::mTxm(), madness::FunctionImpl< T, LDIM >::multiply(), madness::XCfunctional::munge_old(), madness::mxm(), myp(), madness::Convolution1D< double_complex >::nonstandard(), madness::BatchTransport::on_reply(), madness::dens_inv::operator()(), madness::FunctionImpl< T, NDIM >::recursive_apply_op2< opT >::operator()(), madness::FunctionImpl< T, NDIM >::recursive_apply_op< opT, LDIM >::operator()(), madness::FunctionImpl< T, NDIM >::recursive_apply_op_vec< opT, LDIM >::operator()(), madness::GenericConvolution1D< Q, opT >::Shmoo::operator()(), madness::MomentFunctor::operator()(), madness::NuclearCorrelationFactor::R_functor::operator()(), madness::NuclearCorrelationFactor::U1_dot_U1_functor::operator()(), madness::NuclearCorrelationFactor::U1_functor::operator()(), madness::NuclearCorrelationFactor::U2_functor::operator()(), madness::NuclearCorrelationFactor::U3_functor::operator()(), madness::World::hashvoidp::operator()(), SurfaceMoleculeInteraction::Bop::operator()(), Uop::operator()(), madness::detail::WorldPtr< T >::operator<<, madness::operator<<(), madness::operator<<(), madness::operator<<(), madness::operator<<(), madness::operators::operator<<(), operator<<(), operator<<(), operator<<(), madness::atomic_shared_ptr< T >::operator=(), madness::iterator< hashT, >::operator=(), madness::operator>>(), opt(), opt(), optimize_coeffs(), madness::outer_result(), madness::particle< PDIM >::particle1(), madness::particle< PDIM >::particle2(), madness::Displacements< NDIM >::periodic(), periodic_sum_accelerated(), madness::FunctionImpl< T, NDIM >::phi_for_mul(), plot(), plot_symmetry_operators(), madness::XCfunctional::polyn(), madness::MyPmap< D >::prepare_not_so_simple_map(), madness::Molecule::print(), madness::population::AtomicPopulations::print(), print_block(), madness::LoadBalanceDeux< NDIM >::print_cost_per_rank(), print_cube(), print_cube(), print_cube(), madness::print_pair_energy_report(), madness::print_pair_energy_report_RI(), madness::print_pair_energy_table_RI(), madness::print_seq(), madness::print_seq(), madness::print_seq(), madness::print_seq(), madness::QCCalculationParametersBase::print_to_string(), printfunc(), madness::WorldObject< DerivativeBase< T, NDIM > >::process_pending(), madness::FunctionImpl< T, NDIM >::project_refine_op(), madness::MolecularOptimizer::projector_external_dof(), projector_external_dof(), madness::GenTensor< T >::ptr(), madness::QCCalculationParametersBase::qcparameter_to_json(), madness::QCCalculationParametersBase::qcparameter_to_json_from_tuple(), madness::World::random_proc_not_me(), random_sim_points(), madness::Molecule::read(), madness::read_data(), madness::read_orbital(), madness::read_potential(), madness::MacroTaskPartitioner::recompute_priorities(), madness::FunctionImpl< T, LDIM >::recursive_apply(), madness::FunctionImpl< T, LDIM >::recursive_apply(), madness::WorldProfile::recv_stats(), madness::detail::RemoteCounter::register_ptr_(), madness::archive::BaseParallelArchive< localarchiveT >::remove(), madness::commandlineparser::remove_extension(), madness::BatchTransport::request(), madness::atomic_shared_ptr< T >::reset(), madness::Convolution1D< double_complex >::rnlij(), madness::GaussianConvolution1D< Q >::rnlp(), run(), TestBarrier::run(), madness::OEP::save_restartdata(), madness::DQueue< T >::scan(), madness::archive::BaseParallelArchive< localarchiveT >::set_nclient(), madness::ProjectorBase::set_particle(), madness::QProjector< T, NDIM >::set_particle(), madness::SeparatedConvolution< double, 3 >::set_particle(), madness::StrongOrthogonalityProjector< T, NDIM >::set_particle(), madness::MacroTaskQFactory::set_policy(), madness::XCOperator< T, NDIM >::set_print_level(), madness::MacroTaskQ::set_printlevel(), madness::MacroTaskQFactory::set_printlevel(), madness::MacroTaskBase::set_priority(), madness::Projector< T, NDIM >::set_spaces(), madness::QProjector< T, NDIM >::set_spaces(), madness::StrongOrthogonalityProjector< T, NDIM >::set_spaces(), madness::XCOperator< T, NDIM >::set_tau(), madness::ConditionVariable::set_wait_policy(), madness::DQueue< T >::set_wait_policy(), madness::detail::thread_specific< Item >::slot_deleter(), madness::CC2::solve(), madness::CC2::solve_cc2(), madness::CC2::solve_mp2_coupled(), MolecularMaskBase::special_points(), madness::archive::ArchiveStoreImpl< Archive, madness::detail::WorldPtr< T > >::store(), madness::archive::ArchiveStoreImpl< Archive, std::map< T, Q, Compare, Alloc >, std::enable_if_t< is_serializable_v< Archive, T > &&is_serializable_v< Archive, Q > > >::store(), madness::archive::ArchiveStoreImpl< ParallelOutputArchive< localarchiveT >, WorldContainer< keyT, valueT > >::store(), madness::archive::ArchiveStoreImpl< ParallelOutputArchive< VectorOutputArchive >, WorldContainer< keyT, valueT > >::store(), test(), test2(), test6(), test8(), test_apply(), test_batched_ndim(), test_consolidate(), test_constructor(), test_contraction_micro(), test_correctness_ndim(), test_exact(), test_he_potential(), test_hf_be(), test_hf_he(), test_in(), test_math(), test_meta_gga_dedtau_polarized(), test_meta_gga_one_orbital_energy(), test_molecular_grid(), test_multiply(), test_norm(), test_operand_state(), test_operator_apply(), test_out(), test_output_param_overload(), test_partitioner(), test_projector(), madness::test_rnlp_rangelimited(), madness::test_rnlp_rangelimited_erf(), test_scalar_multiplication(), test_scale_inplace_norms(), test_scaled_redundant_operand(), test_screening_accuracy(), test_self_consistency(), test_swap_particles(), test_tree_state(), test_xc2(), testNavierStokes(), testPeriodicCoulomb3d(), madness::QCCalculationParametersBase::to_json(), to_json(), madness::QCCalculationParametersBase::to_json_if_precedence(), madness::FunctionImpl< T, LDIM >::traverse_tree(), madness::MutexFair::unlock(), madness::XNonlinearSolver< std::vector< Function< double, 3 > >, double, vector_function_allocator< double, 3 > >::update(), updatex(), madness::Nemo::value(), and madness::archive::wrap_ptr().

plotter1()

void plotter1	(	const std::string &	fname,
		const std::vector< coord_3d > &	pts,
		real_function_3d &	g0,
		real_function_3d &	g1,
		real_function_3d &	g2,
		real_function_3d &	g3 )

References f, f1, f2, f3, g0(), g1(), g2(), and tabulate().

plotter2()

void plotter2	(	const std::string &	fname,
		const std::vector< coord_3d > &	pts,
		real_function_3d &	g0,
		real_function_3d &	g2 )

References f, f2, g0(), g2(), and tabulate().

plotter3()

void plotter3	(	const std::string &	fname,
		const std::vector< coord_3d > &	pts,
		real_function_3d &	g0,
		real_function_3d &	g3 )

References f, f3, g0(), and tabulate().

tabulate()

template<typename funcT>

Tensor< double > tabulate	(	funcT &	f,
		const std::vector< coord_3d > &	pts )

References f, and v.

Referenced by main(), plotter1(), plotter2(), and plotter3().

test()

void test	(	World &	world,
		int	k,
		int	initial_level,
		double	thresh,
		int	truncmode,
		bool	refine )

References madness::BC_PERIODIC, bufsize, DOIT1, DOIT2, DOIT3, e(), energy, F, f, f1, f2, f3, madness::free_space_derivative(), funcname, madness::FunctionDefaults< NDIM >::initial_level, madness::FunctionDefaults< NDIM >::refine, madness::FunctionFactory< T, NDIM >::functor(), madness::g, g1(), g2(), k, L, lo, make_pts(), npts, PRINT, madness::print(), madness::FunctionDefaults< NDIM >::set_bc(), madness::FunctionDefaults< NDIM >::set_cubic_cell(), madness::FunctionDefaults< NDIM >::set_initial_level(), madness::FunctionDefaults< NDIM >::set_k(), madness::FunctionDefaults< NDIM >::set_refine(), madness::FunctionDefaults< NDIM >::set_thresh(), madness::FunctionDefaults< NDIM >::set_truncate_mode(), madness::FunctionDefaults< NDIM >::set_truncate_on_project(), madness::FunctionFactory< T, NDIM >::thresh(), and thresh.

Variable Documentation

a_gaussian

const double a_gaussian = 1.0

Referenced by gaussian(), gaussian1(), gaussian2(), gaussian3(), and gaussian_energy().

bufsize

const std::size_t bufsize =256

Referenced by madness::io_redirect::io_redirect(), madness::ThreadPool::await(), madness::archive::TextFstreamInputArchive::check_start_tag(), madness::MP3::compute_mp3_cd(), madness::MP3::compute_mp3_ef(), madness::MP3::compute_mp3_ghij(), madness::MP3::compute_mp3_klmn(), madness::SCF::do_plots(), madness::archive::BaseParallelArchive< localarchiveT >::exists(), madness::gprofexit(), madness::CCPairFunction< T, NDIM >::inner, main(), madness::archive::BaseParallelArchive< localarchiveT >::open(), madness::archive::TextFstreamInputArchive::open(), madness::archive::TextFstreamOutputArchive::open(), madness::operator<<(), p(), madness::archive::ArchivePrePostImpl< Archive, T >::preamble_load(), madness::MolecularOrbitals< T, NDIM >::pretty_print(), madness::MemoryMeasurer::print_memory_map(), madness::CCPairFunction< T, NDIM >::print_size(), madness::redirectio(), madness::archive::BaseParallelArchive< localarchiveT >::remove(), madness::MacroTask< taskT >::MacroTaskInternal::run(), madness::archive::TextFstreamOutputArchive::store_end_tag(), madness::archive::TextFstreamOutputArchive::store_start_tag(), and test().

energy

double(* energy) ()

(

)

= gaussian_energy

Referenced by madness::PNO::adaptive_solver(), madness::Znemo::analyze(), madness::SCF::analyze_vectors(), apply_bsh(), madness::CCPotentials::apply_KffK(), apply_periodic_bsh(), apply_periodic_bsh(), madness::DiagnosticMatrix< T, NDIM >::build_Gab_bra(), madness::PNOParameters::cispd(), compute_electronic_energy(), madness::OEP::compute_energy(), madness::Znemo::compute_energy(), madness::Nemo::compute_energy_regularized(), compute_energy_with_U(), madness::F12Potentials::compute_f12_pair_energies(), compute_madelung_energy(), compute_madelung_energy_PWSCF(), madness::F12Potentials::compute_projected_f12_energies(), converge(), converge(), madness::ExchangeCommutator::diagnose_GKffK(), madness::ExchangeCommutator::diagnose_GQKffK(), doit(), energy(), madness::MolecularEnergy::energy_and_gradient(), iterate(), iterate(), iterate(), madness::OEP::iterate(), madness::Znemo::iterate(), madness::PNO::iterate_pairs_internal(), main(), main(), madness::CCPotentials::make_constant_part_macrotask(), AnsatzBase::mu(), madness::MolecularOptimizer::optimize_conjugate_gradients(), madness::CC2::output_calc_info_schema(), madness::OEP::output_calc_info_schema(), madness::Znemo::output_calc_info_schema(), print_stats(), print_stats(), madness::printf_msg_energy_time(), madness::DiagnosticMatrix< T, NDIM >::project_Gab(), madness::DiagnosticMatrix< T, NDIM >::project_Gab(), propagate(), madness::DiagnosticMatrix< T, NDIM >::ref_Gab(), madness::DiagnosticMatrix< T, NDIM >::ref_GQab(), DF::rele(), run(), run_all_calculations(), madness::Nemo::solve(), solve(), madness::MP2::solve_coupled_equations(), madness::MP2::solve_residual_equations(), madness::PNO::t_solve(), test(), test_chin_chen(), test_diagnose_GQKffK(), test_diagnose_GQUe(), test_diagnose_GUe(), test_GQUe(), test_GUe(), test_meta_gga_one_orbital_energy(), test_modified(), test_nemo(), test_slater_exchange(), test_trotter(), madness::OEP::value(), and madness::Znemo::value().

f

double(* f) (const coord_3d &)

(

const coord_3d &

)

= gaussian

Referenced by PyFunctor< T, NDIM >::PyFunctor(), apply_mask(), apply_periodic_bsh(), apply_periodic_bsh(), bench_cell(), bind_factory_type(), bind_function_ops(), bind_function_type(), bind_operators(), c_rks_vwn5__(), c_uks_vwn5__(), cfrac(), compute_energy(), compute_fock_matrix(), compute_update(), count_leaf_nodes(), FunctionIO< double, D >::count_leaf_nodes(), diff(), differentiate(), do_plot(), e(), errsq(), expL(), madness::fcube(), filter_moments_inplace(), fit(), fit(), golden_check_ndim(), interior_nodes_with_coeffs(), iterate(), laplacian(), line_plot(), load(), main(), main(), main(), makedata(), map_tensor(), N(), nodes_with_marker(), ContractedGaussianShell::normalize(), op(), madness::LRFunctorPure< T, NDIM, LDIM >::operator()(), operator<<(), opt(), opt(), optimize_coeffs(), periodic_sum(), periodic_sum_accelerated(), periodic_sum_partial(), plot(), plot_symmetry_operators(), plotter1(), plotter2(), plotter3(), plotvtk(), print_cube(), printfunc(), project(), MolecularEntity::read_file(), FunctionIO< double, D >::read_function(), read_function(), FunctionIO< double, D >::read_function_coeffs(), read_function_coeffs(), read_function_coeffs(), residual(), run_batched_cell(), run_correctness_cell(), run_one(), save(), set_test_case(), solve(), tabulate(), tabulate(), target(), test(), test(), test(), test(), Test5(), Test6(), test6(), Test6a(), test_add(), test_apply(), test_apply_push_1d(), test_bad_input(), test_basic(), test_broaden_resets_norms(), test_bsh(), test_clear(), test_compress_clears_snorm(), test_consolidate_vs_direct(), test_constructor(), test_conv(), test_conversion(), test_coulomb(), test_cross(), test_diff(), test_dot(), test_dot_sparse(), test_exchange(), test_fock(), test_gconv(), test_generic_exchange(), test_in(), test_inner(), test_inner(), test_integration(), test_io(), test_kinetic(), test_math(), test_matrix_mul_sparse(), test_multi_to_multi_op(), test_multiply(), test_no_halo_no_allocation(), test_node_replicated_function(), test_norm_tree_states(), test_norms_preserve_tree_state(), test_op(), test_opdir(), test_orthogonalization(), test_orthonormalize_canonical(), test_orthonormalize_symmetric(), test_out(), test_output_param_overload(), test_partial_inner_3d(), test_partial_inner_6d(), test_per(), test_periodic(), test_periodic1(), test_periodic2(), test_periodic_bsh(), test_plot(), test_proj(), test_projector(), test_projector(), test_Q12_projector(), test_qm(), test_recursive_apply(), test_replication_policy(), test_rot(), test_scalar_multiplication(), test_scale_inplace_norms(), test_scale_preserves_broaden_marker(), test_scaled_redundant_operand(), test_single_function(), test_swap_particles(), test_transform(), test_tt2d_summation(), test_unaryop(), test_weighted_bra_exchange(), test_with_function(), test_with_function_vector(), test_xc2(), test_xcfunctional(), testNavierStokes(), updatex(), weight(), FunctionIO< double, D >::write_function(), write_function(), FunctionIO< double, D >::write_function_coeffs(), write_function_coeffs(), x_rks_s__(), x_uks_s__(), and xc_rks_generic_lda().

f1

double(* f1) (const coord_3d &)

(

const coord_3d &

)

= gaussian1

Referenced by madness::CCPairFunction< T, NDIM >::CCPairFunction(), madness::CCPairFunction< T, NDIM >::CCPairFunction(), madness::CCPairFunction< T, NDIM >::CCPairFunction(), madness::CCPairFunction< T, NDIM >::CCPairFunction(), madness::CCPairFunction< T, NDIM >::CCPairFunction(), madness::CCPairFunction< T, NDIM >::CCPairFunction(), madness::FunctionImpl< T, NDIM >::multiply_op< LDIM >::multiply_op(), madness::FunctionImpl< T, NDIM >::add_op::activate(), madness::FunctionImpl< T, NDIM >::multiply_op< LDIM >::activate(), madness::FunctionImpl< T, NDIM >::recursive_apply_op2< opT >::activate(), madness::FunctionImpl< T, NDIM >::recursive_apply_op< opT, LDIM >::activate(), madness::apply(), c_uks_vwn5__(), madness::c_uks_vwn5__(), madness::FunctionImpl< T, NDIM >::add_op::forward_ctor(), madness::FunctionImpl< T, NDIM >::multiply_op< LDIM >::forward_ctor(), madness::FunctionImpl< T, NDIM >::recursive_apply_op< opT, LDIM >::forward_ctor(), madness::inner(), madness::inner(), madness::inner(), madness::inner(), madness::inner(), madness::CCPairFunction< T, NDIM >::inner_internal(), madness::QuasiNewton::line_search(), QuasiNewton::line_search(), madness::Localizer::localize_boys(), madness::Localizer::localize_new(), main(), main(), madness::Solver< T, NDIM >::make_kinetic_matrix(), make_kinetic_matrix(), make_kinetic_matrix(), madness::ProjRLMStore::nlmproj(), norm(), norm(), madness::SeparatedConvolution< double, 3 >::operator()(), madness::SeparatedConvolution< double, 3 >::operator()(), MicroTask1::operator()(), MicroTask2::operator()(), MicroTask< T, NDIM >::operator()(), MicroTaskPartitioner::operator()(), MicroTaskPriority::operator()(), MixedTupleTask< elementT, elementR >::operator()(), ScalarTask::operator()(), TupleTask::operator()(), VectorOfScalarTask::operator()(), madness::CCPotentials::overlap(), Calculation::plot_p(), plotter1(), print_cube(), print_cube(), madness::CCPair::serialize(), madness::Function< double, 3 >::swap, madness::Function< double, D >::swap, test(), test_apply(), test_constructor(), test_converged_function(), test_conversion(), test_fock(), test_gconv(), test_inner(), test_inner(), test_load_store(), test_math(), test_multiply(), test_node_replicated_function(), test_operator_apply(), test_partial_inner_3d(), test_partial_inner_6d(), test_projector(), test_projector(), test_projector_outer(), test_Q12_projector(), test_scalar_multiplication(), test_swap_particles(), test_transformations(), test_tuple(), test_with_function_vector(), and test_XCOperator().

f2

double(* f2) (const coord_3d &)

(

const coord_3d &

)

= gaussian2

Referenced by madness::CCPairFunction< T, NDIM >::CCPairFunction(), madness::CCPairFunction< T, NDIM >::CCPairFunction(), madness::CCPairFunction< T, NDIM >::CCPairFunction(), madness::CCPairFunction< T, NDIM >::CCPairFunction(), madness::CCPairFunction< T, NDIM >::CCPairFunction(), madness::CCPairFunction< T, NDIM >::CCPairFunction(), madness::apply(), c_uks_vwn5__(), madness::c_uks_vwn5__(), madness::inner(), madness::inner(), madness::inner(), madness::inner(), madness::CCPairFunction< T, NDIM >::inner_internal(), main(), madness::Solver< T, NDIM >::make_kinetic_matrix(), make_kinetic_matrix(), make_kinetic_matrix(), madness::SeparatedConvolution< double, 3 >::operator()(), madness::SeparatedConvolution< double, 3 >::operator()(), MicroTask1::operator()(), MicroTask2::operator()(), MicroTask< T, NDIM >::operator()(), MicroTaskPartitioner::operator()(), MicroTaskPriority::operator()(), VectorOfScalarTask::operator()(), madness::CCPotentials::overlap(), Calculation::plot_p(), plotter1(), plotter2(), print_cube(), print_cube(), madness::Function< double, 3 >::swap, madness::Function< double, D >::swap, madness::CCPotentials::test(), test(), test_apply(), test_constructor(), test_conversion(), test_exchange(), test_inner(), test_inner(), test_load_store(), test_math(), test_multiply(), test_operator_apply(), test_partial_inner(), test_partial_inner_3d(), test_partial_inner_6d(), test_projector(), test_projector(), test_Q12_projector(), test_scalar_multiplication(), test_size(), test_swap_particles(), test_transformations(), test_tuple(), test_with_function_vector(), test_xc2(), and test_XCOperator().

f3

double(* f3) (const coord_3d &)

(

const coord_3d &

)

= gaussian3

Referenced by c_uks_vwn5__(), madness::c_uks_vwn5__(), main(), madness::Solver< T, NDIM >::make_kinetic_matrix(), make_kinetic_matrix(), make_kinetic_matrix(), plotter1(), plotter3(), print_cube(), test(), test_apply(), test_constructor(), test_conversion(), test_inner(), test_load_store(), test_math(), test_multiply(), test_operator_apply(), test_partial_inner(), test_partial_inner_3d(), test_partial_inner_6d(), test_projector(), test_Q12_projector(), test_scalar_multiplication(), test_swap_particles(), and test_transformations().

funcname

const std::string funcname = "gaussian"

Referenced by test().

L

const double L = 16.0