testperiodic.cc File Reference

test periodic convolutiosn More...

#include <madness/mra/mra.h>
#include <madness/mra/operator.h>
#include <madness/constants.h>

Include dependency graph for testperiodic.cc:

Typedefs
typedef Vector< double, 3 >	coordT

Functions
int	main (int argc, char **argv)
double	potential (const coordT &r)
double_complex	pw_lhs (const coord_3d &r)
double_complex	pw_rhs (const coord_3d &r)
double	source (const coordT &r)
double	source1 (const coord_1d &r)
int	test_periodic (World &world)
int	test_periodic1 (World &world)
int	test_periodic2 (World &world)
int	test_periodic_bsh (World &world)
double	u (const double x, const double expnt)

Variables
int	G0 = 1
int	G1 = 2
int	G2 = 2
double	k0 = 1.0
double	k1 = 1.0
double	k2 = 0.0
const double	L = 3.0
double	mu
const int	nwave = 2
const char *	status [2] = {"FAIL !!!!!","PASS"}

Detailed Description

test periodic convolutiosn

Typedef Documentation

coordT

typedef Vector<double,3> coordT

Function Documentation

main()

int main	(	int	argc,
		char **	argv )

References madness::BC_PERIODIC, SafeMPI::COMM_WORLD, e(), madness::error(), madness::WorldGopInterface::fence(), madness::finalize(), madness::World::gop, madness::initialize(), madness::print(), madness::World::rank(), madness::FunctionDefaults< NDIM >::set_bc(), madness::startup(), test_periodic(), test_periodic1(), test_periodic2(), and test_periodic_bsh().

potential()

double potential

(

const coordT &

r

)

References L, nwave, madness::constants::pi, and source().

Referenced by test_periodic2().

pw_lhs()

double_complex pw_lhs

(

const coord_3d &

r

)

References G0, G2, k0, k1, k2, L, and madness::constants::pi.

Referenced by test_periodic_bsh().

pw_rhs()

double_complex pw_rhs

(

const coord_3d &

r

)

References G0, G2, k0, k1, k2, L, mu, and madness::constants::pi.

Referenced by test_periodic_bsh().

source()

double source

(

const coordT &

r

)

References L, nwave, and madness::constants::pi.

Referenced by madness::SeparatedConvolution< double, 3 >::apply(), madness::SeparatedConvolution< double, 3 >::apply2(), madness::SeparatedConvolution< double, 3 >::apply2_lowdim(), madness::displacement(), madness::FunctionImpl< T, LDIM >::do_apply(), madness::FunctionImpl< T, LDIM >::do_apply_directed_screening(), madness::SeparatedConvolution< double, 3 >::estimate_costs(), madness::SCF::get_initial_orbitals(), madness::SeparatedConvolution< double, 3 >::get_source_key(), madness::SeparatedConvolution< double, 3 >::getmuop_modified(), madness::SeparatedConvolution< double, 3 >::getop(), madness::SeparatedConvolution< double, 3 >::getop_modified(), madness::WorldMpiInterface::Irecv(), madness::WorldMpiInterface::Irecv(), madness::SeparatedConvolution< double, 3 >::make_tt_representation(), madness::op_leaf_op< T, NDIM, opT >::operator()(), madness::Leaf_op< T, NDIM, opT, specialboxT >::post_screening(), potential(), putwa_(), SafeMPI::Intracomm::Recv(), SafeMPI::Intracomm::Recv(), madness::WorldGopInterface::recv(), run_full_closed_shell(), run_full_open_shell(), run_static_closed_shell(), run_static_open_shell(), SafeMPI::Status::Set_source(), madness::AmArg::set_src(), madness::archive::ArchiveStoreImpl< ParallelOutputArchive< localarchiveT >, WorldContainer< keyT, valueT > >::store(), madness::Cloud::store(), madness::Cloud::store_other(), madness::Cloud::store_other(), test_periodic(), and test_periodic2().

source1()

double source1

(

const coord_1d &

r

)

References L, nwave, and madness::constants::pi.

Referenced by test_periodic1().

test_periodic()

int test_periodic

(

World &

world

)

References e(), f, madness::FunctionFactory< T, NDIM >::f(), madness::WorldGopInterface::fence(), madness::World::gop, k, L, op(), madness::constants::pi, pow(), madness::print(), madness::Function< T, NDIM >::reconstruct(), madness::FunctionDefaults< NDIM >::set_cubic_cell(), madness::FunctionDefaults< NDIM >::set_k(), madness::FunctionDefaults< NDIM >::set_thresh(), source(), status, thresh, and u().

Referenced by main().

test_periodic1()

int test_periodic1

(

World &

world

)

References e(), f, madness::FunctionFactory< T, NDIM >::f(), madness::WorldGopInterface::fence(), madness::World::gop, k, L, op(), madness::constants::pi, pow(), madness::print(), madness::Function< T, NDIM >::reconstruct(), madness::FunctionDefaults< NDIM >::set_cubic_cell(), madness::FunctionDefaults< NDIM >::set_k(), madness::FunctionDefaults< NDIM >::set_thresh(), source1(), status, thresh, and u().

Referenced by main().

test_periodic2()

int test_periodic2

(

World &

world

)

References madness::CoulombOperator(), e(), exact, f, madness::FunctionFactory< T, NDIM >::f(), madness::WorldGopInterface::fence(), madness::Future< void >::value, madness::World::gop, k, L, op(), potential(), madness::print(), madness::Function< T, NDIM >::reconstruct(), madness::FunctionDefaults< NDIM >::set_cubic_cell(), madness::FunctionDefaults< NDIM >::set_k(), madness::FunctionDefaults< NDIM >::set_thresh(), source(), status, and thresh.

Referenced by main().

test_periodic_bsh()

int test_periodic_bsh

(

World &

world

)

References std::abs(), madness::apply(), madness::BSHOperator3D(), e(), exact, f, madness::FunctionFactory< T, NDIM >::f(), madness::WorldGopInterface::fence(), madness::Future< void >::value, madness::World::gop, k, L, mu, op(), madness::print(), pw_lhs(), pw_rhs(), madness::Function< T, NDIM >::reconstruct(), madness::FunctionDefaults< NDIM >::set_cubic_cell(), madness::FunctionDefaults< NDIM >::set_k(), madness::FunctionDefaults< NDIM >::set_thresh(), status, and thresh.

Referenced by main().

u()

double u	(	const double	x,
		const double	expnt )

References L, nwave, and madness::constants::pi.

Referenced by test_periodic(), and test_periodic1().

Variable Documentation

G0

int G0 = 1

Referenced by pw_lhs(), pw_rhs(), test_chin_chen(), test_trotter(), and trotter().

G1

int G1 = 2

G2

int G2 = 2

Referenced by EwaldNuclearPotentialFunctor::EwaldNuclearPotentialFunctor(), compute_madelung_energy(), compute_madelung_energy_PWSCF(), EwaldNuclearPotentialFunctor::do_G_sum_v2(), pw_lhs(), and pw_rhs().

k0

double k0 = 1.0

Referenced by KPoint::KPoint(), madness::apply(), madness::Solver< T, NDIM >::do_rhs(), madness::Solver< T, NDIM >::do_rhs_simple(), madness::Solver< T, NDIM >::genkmesh(), madness::inner(), madness::inner_result(), kinetic_energy_matrix_slow(), madness::TensorTrain< T >::make_operator(), madness::FunctionImpl< T, NDIM >::print_stats(), pw_lhs(), pw_rhs(), madness::Solver< T, NDIM >::solve(), test_consolidate_vs_direct(), and test_tt2d_summation().

k1

double k1 = 1.0

Referenced by KPoint::KPoint(), madness::Solver< T, NDIM >::apply_hf_exchange(), madness::Solver< T, NDIM >::do_rhs(), madness::Solver< T, NDIM >::do_rhs_simple(), madness::Solver< T, NDIM >::find_kpt_from_orb(), madness::Solver< T, NDIM >::genkmesh(), madness::inner(), madness::inner_result(), kinetic_energy_matrix_slow(), madness::composite_product_op_NS< T, NDIM, opT, LDIM >::make_child(), madness::composite_product_op_NS< T, NDIM, opT, LDIM >::make_sum_coeffs(), madness::composite_product_op_NS< T, NDIM, opT, LDIM >::make_term_coeffs(), madness::composite_product_op_NS< T, NDIM, opT, LDIM >::make_term_ket(), madness::outer(), pw_lhs(), pw_rhs(), madness::Znemo::read_real_guess(), madness::composite_product_op_NS< T, NDIM, opT, LDIM >::sd_norm_pair_sum(), madness::Solver< T, NDIM >::solve(), madness::TensorTrain< T >::splitdim(), and madness::composite_product_op_NS< T, NDIM, opT, LDIM >::term_refinement_error().

k2

double k2 = 0.0

Referenced by KPoint::KPoint(), madness::Solver< T, NDIM >::apply_hf_exchange(), madness::Solver< T, NDIM >::do_rhs(), madness::Solver< T, NDIM >::do_rhs_simple(), Key::foreach_child(), madness::Solver< T, NDIM >::genkmesh(), kinetic_energy_matrix_slow(), madness::composite_product_op_NS< T, NDIM, opT, LDIM >::make_child(), madness::TensorTrain< T >::make_operator(), madness::composite_product_op_NS< T, NDIM, opT, LDIM >::make_sum_coeffs(), madness::composite_product_op_NS< T, NDIM, opT, LDIM >::make_term_coeffs(), madness::composite_product_op_NS< T, NDIM, opT, LDIM >::make_term_ket(), madness::outer(), pw_lhs(), pw_rhs(), madness::Znemo::read_real_guess(), madness::composite_product_op_NS< T, NDIM, opT, LDIM >::sd_norm_pair_sum(), madness::Solver< T, NDIM >::solve(), madness::TensorTrain< T >::splitdim(), and madness::composite_product_op_NS< T, NDIM, opT, LDIM >::term_refinement_error().

L

const double L = 3.0

mu

double mu

nwave

const int nwave = 2

Referenced by potential(), source(), source1(), and u().

status

const char* status[2] = {"FAIL !!!!!","PASS"}

Referenced by madness::Hash_private::bin< keyT, valueT >::del(), errmsg(), madness::archive::BaseParallelArchive< localarchiveT >::exists(), main(), madness::profiling::TaskEvent::print_demangled(), madness::WorldMpiInterface::Recv(), SafeMPI::Intracomm::Recv(), madness::RMI::set_debug(), madness::WorldGopInterface::set_debug(), madness::WorldGopInterface::set_forbid_fence(), SafeMPI::Request::Test(), SafeMPI::Request::Test_got_lock_already(), test_in(), test_periodic(), test_periodic1(), test_periodic2(), test_periodic_bsh(), and SafeMPI::Request::Testany().