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

Macros
#define	DOIT1
#define	DOIT2
#define	DOIT3
#define	PRINT(what, value)   print("@", initial_level, ",", k, ",", thresh, ",", model, ",", 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);

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);

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);

PRINT

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

Function Documentation

gaussian()

double gaussian

(

const coord_3d &

r

)

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

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::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, k, madness::name(), and thresh.

Referenced by madness::CubicInterpolationTable< T >::CubicInterpolationTable(), madness::Gnuplot::Gnuplot(), madness::particle< PDIM >::particle(), PartitionPmap::PartitionPmap(), madness::SystolicMatrixAlgorithm< T >::SystolicMatrixAlgorithm(), madness::CoeffTracker< T, NDIM >::activate(), Akernel(), madness::TDHF::analyze(), madness::FunctionImpl< T, NDIM >::apply(), madness::TDHF::apply_G(), madness::FunctionImpl< T, NDIM >::apply_source_driven(), madness::GFit< T, NDIM >::bsh_fit_ndim(), check_multiplication_table_c2v(), check_operator_multiplications_2d(), check_operator_multiplications_3d(), madness::Nemo::compute_all_cphf(), madness::Zcis::compute_fock_pt(), madness::MP3::compute_mp3_ef_with_permutational_symmetry(), madness::Zcis::compute_residuals(), madness::FunctionImpl< T, NDIM >::Vphi_op_NS< opT, LDIM >::continue_recursion(), madness::Pairs< T >::convert(), TestCalculationParameters::copy_and_replace_key_in_parameters(), madness::WorldMemInfo::do_del(), madness::FunctionImpl< T, NDIM >::do_dirac_convolution(), madness::WorldMemInfo::do_new(), madness::MacroTaskMp2ConstantPart::ConstantPartPartitioner::do_partitioning(), madness::MacroTaskConstantPart::ConstantPartPartitioner::do_partitioning(), madness::MacroTaskMp2UpdatePair::UpdatePairPartitioner::do_partitioning(), madness::MacroTaskIteratePair::IteratePairPartitioner::do_partitioning(), madness::Coulomb< T, NDIM >::MacroTaskCoulomb::MacroTaskPartitionerCoulomb::do_partitioning(), madness::NuclearCorrelationFactor::dsmoothed_unitvec(), E0(), madness::PNOPairs::empty(), errsq(), madness::CoreOrbital::eval(), madness::FunctionImpl< T, NDIM >::eval_cube(), madness::CoreOrbital::eval_derivative(), AtomicBasis::eval_guess_density(), madness::AtomicBasis::eval_guess_density(), madness::CoreOrbital::eval_spherical_harmonics(), f1(), madness::fcube(), fit(), fit(), Key::foreach_child(), madness::from_json(), G(), madness::gauss_legendre_numeric(), madness::DistributedMatrixDistribution::get_colrange(), madness::LowRankFunction< T, NDIM, LDIM >::get_functions(), GridBuilder::get_points(), madness::DistributedMatrixDistribution::get_range(), madness::Convolution1D< Q >::get_rnlp(), madness::DistributedMatrixDistribution::get_rowrange(), madness::SeparatedConvolution< Q, NDIM >::getop_modified(), madness::SeparatedConvolution< Q, NDIM >::getop_ns(), madness::gprofexit(), ground_exchange(), madness::FunctionImpl< T, NDIM >::hartree_product(), madness::BinSorter< T, inserterT >::insert(), madness::OEP::iterate(), madness::CC2::iterate_lrcc2_pairs(), 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, 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::CubicInterpolationTable< T >::make_interpolation(), madness::MP2::make_pair(), makedata(), madness::Convolution1D< Q >::mod_nonstandard(), madness::mTxm(), madness::FunctionImpl< T, NDIM >::multiply(), madness::XCfunctional::munge_old(), madness::mxm(), myp(), madness::Convolution1D< Q >::nonstandard(), madness::MomentFunctor::operator()(), SurfaceMoleculeInteraction::Bop::operator()(), Uop::operator()(), madness::dens_inv::operator()(), madness::FunctionImpl< T, NDIM >::recursive_apply_op< opT, LDIM >::operator()(), madness::FunctionImpl< T, NDIM >::recursive_apply_op2< opT >::operator()(), madness::World::hashvoidp::operator()(), madness::GenericConvolution1D< Q, opT >::Shmoo::operator()(), operator<<(), madness::operator<<(), madness::operator<<(), operator<<(), madness::operator<<(), operator<<(), madness::operators::operator<<(), madness::operator<<(), madness::ConcurrentHashMap< keyT, valueT, hashfunT >::operator=(), madness::QCCalculationParametersBase::operator==(), madness::operator>>(), opt(), opt(), optimize_coeffs(), madness::outer_result(), madness::particle< PDIM >::particle1(), madness::particle< PDIM >::particle2(), 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(), print_cube(), print_cube(), print_cube(), madness::print_seq(), madness::print_seq(), madness::print_seq(), madness::print_seq(), madness::QCCalculationParametersBase::print_to_string(), printfunc(), madness::WorldObject< Derived >::process_pending(), madness::FunctionImpl< T, NDIM >::project_refine_op(), projector_external_dof(), madness::MolecularOptimizer::projector_external_dof(), madness::GenTensor< T >::ptr(), madness::World::random_proc_not_me(), madness::Molecule::read(), madness::read_data(), madness::read_orbital(), madness::read_potential(), madness::FunctionImpl< T, NDIM >::recursive_apply(), madness::WorldProfile::recv_stats(), madness::detail::RemoteCounter::register_ptr_(), madness::archive::BaseParallelArchive< Archive >::remove(), madness::commandlineparser::remove_extension(), response_exchange(), madness::Convolution1D< Q >::rnlij(), madness::GaussianConvolution1D< Q >::rnlp(), run(), TestBarrier::run(), madness::OEP::save_restartdata(), madness::DQueue< T >::scan(), madness::archive::BaseParallelArchive< Archive >::set_nclient(), madness::ProjectorBase::set_particle(), madness::SeparatedConvolution< Q, NDIM >::set_particle(), madness::QProjector< T, NDIM >::set_particle(), madness::MacroTaskQ::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::DQueue< T >::set_wait_policy(), madness::ConditionVariable::set_wait_policy(), madness::CC2::solve_cc2(), madness::CC2::solve_mp2_coupled(), MolecularMaskBase::special_points(), madness::archive::ArchiveStoreImpl< Archive, 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(), test(), test2(), test6(), test8(), test_apply(), test_consolidate(), test_constructor(), test_he_potential(), test_hf_be(), test_hf_he(), test_in(), test_math(), test_multiply(), test_norm(), test_operator_apply(), test_out(), test_partitioner(), test_projector(), test_scalar_multiplication(), test_swap_particles(), test_xc2(), testNavierStokes(), testPeriodicCoulomb3d(), madness::QCCalculationParametersBase::to_json(), madness::QCCalculationParametersBase::to_json(), madness::FunctionImpl< T, NDIM >::traverse_tree(), madness::MutexFair::unlock(), 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, 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, 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, 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, f1, f2, f3, funcname, madness::g, k, L, lo, make_pts(), madness::Function< T, NDIM >::norm2(), madness::print(), PRINT, madness::refine(), 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(), thresh, and madness::Function< T, NDIM >::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::MacroTask< taskT >::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< Archive >::exists(), madness::gprofexit(), main(), madness::archive::TextFstreamInputArchive::open(), madness::archive::TextFstreamOutputArchive::open(), madness::archive::BaseParallelArchive< Archive >::open(), madness::operator<<(), p(), madness::archive::ArchivePrePostImpl< Archive, T >::preamble_load(), madness::MolecularOrbitals< T, NDIM >::pretty_print(), madness::FunctionImpl< T, NDIM >::print_size(), madness::CCPairFunction< T, NDIM >::print_size(), madness::redirectio(), madness::archive::BaseParallelArchive< Archive >::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(), apply_periodic_bsh(), apply_periodic_bsh(), madness::PNOParameters::cispd(), compute_electronic_energy(), madness::Znemo::compute_energy(), madness::OEP::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(), doit(), energy(), madness::MolecularEnergy::energy_and_gradient(), madness::Znemo::iterate(), madness::OEP::iterate(), iterate(), iterate(), iterate(), madness::PNO::iterate_pairs_internal(), main(), main(), AnsatzBase::mu(), madness::MolecularOptimizer::optimize_conjugate_gradients(), madness::OEP::output_calc_info_schema(), madness::Znemo::output_calc_info_schema(), madness::CC2::output_calc_info_schema(), print_stats(), print_stats(), madness::printf_msg_energy_time(), propagate(), DF::rele(), run(), run_all_calculations(), madness::Nemo::solve(), madness::OEP::solve(), solve(), madness::MP2::solve_coupled_equations(), madness::CC2::solve_mp2_coupled(), madness::MP2::solve_residual_equations(), madness::PNO::t_solve(), test(), test_chin_chen(), 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 c_rks_vwn5__(), c_uks_vwn5__(), cfrac(), madness::do_vtk_plots(), madness::do_vtk_plots(), e(), fit(), main(), main(), makedata(), ContractedGaussianShell::normalize(), opt(), opt(), plotter1(), plotter2(), plotter3(), plotvtk(), print_cube(), MolecularEntity::read_file(), tabulate(), target(), test(), test(), test_in(), test_out(), updatex(), weight(), 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::FunctionImpl< T, NDIM >::multiply_op< LDIM >::activate(), madness::FunctionImpl< T, NDIM >::add_op::activate(), madness::FunctionImpl< T, NDIM >::recursive_apply_op< opT, LDIM >::activate(), madness::FunctionImpl< T, NDIM >::recursive_apply_op2< opT >::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(), QuasiNewton::line_search(), madness::QuasiNewton::line_search(), madness::Localizer::localize_boys(), madness::Localizer::localize_new(), main(), main(), main(), make_kinetic_matrix(), madness::Solver< T, NDIM >::make_kinetic_matrix(), make_kinetic_matrix(), madness::ProjRLMStore::nlmproj(), norm(), norm(), madness::SeparatedConvolution< Q, NDIM >::operator()(), MicroTask::operator()(), MicroTask1::operator()(), madness::SeparatedConvolution< Q, NDIM >::operator()(), ScalarTask::operator()(), MicroTask2::operator()(), VectorOfScalarTask::operator()(), Calculation::plot_p(), plotter1(), print_cube(), print_cube(), madness::CCPair::serialize(), test(), test_apply(), test_constructor(), test_converged_function(), test_conversion(), test_fock(), test_inner(), test_inner(), test_load_store(), test_math(), test_multiply(), 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(), 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::apply(), c_uks_vwn5__(), madness::c_uks_vwn5__(), madness::inner(), madness::inner(), madness::inner(), madness::inner(), madness::CCPairFunction< T, NDIM >::inner_internal(), main(), make_kinetic_matrix(), madness::Solver< T, NDIM >::make_kinetic_matrix(), make_kinetic_matrix(), madness::SeparatedConvolution< Q, NDIM >::operator()(), MicroTask::operator()(), MicroTask1::operator()(), madness::SeparatedConvolution< Q, NDIM >::operator()(), MicroTask2::operator()(), Calculation::plot_p(), plotter1(), plotter2(), print_cube(), print_cube(), 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_swap_particles(), test_transformations(), 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(), make_kinetic_matrix(), madness::Solver< T, NDIM >::make_kinetic_matrix(), make_kinetic_matrix(), plotter1(), plotter3(), print_cube(), test(), test_apply(), test_constructor(), 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

Referenced by test().