he.cc File Reference

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

Include dependency graph for he.cc:

Classes
struct	LBCost
struct	true_op
class	YetAnotherWrapperClass

Functions
void	distances (const coord_6d &r, double &r1, double &r2, double &r12)
double	energy (World &world, const real_function_6d &psi)
static double	f6d (const coord_6d &r)
int	main (int argc, char **argv)
real_function_6d	multiply_by_V (const real_function_6d &psi)
static double	u (double r, double c)
static double	V (const coord_6d &r)

Variables
static const double	d12cut = 0.01
static const double	dcut = 0.01
static const long	k = 6
static const double	L = 30.0
static const long	oi = 0
static const double	r12cut = 0.01
static const double	rcut = 0.01
static const double	thresh = 1e-4
static const long	vi = 1

Function Documentation

distances()

void distances	(	const coord_6d &	r,
		double &	r1,
		double &	r2,
		double &	r12 )

References madness::r2().

Referenced by f6d(), and V().

energy()

double energy	(	World &	world,
		const real_function_6d &	psi )

References axis, D, d12cut, dcut, madness::free_space_derivative(), madness::FunctionDefaults< NDIM >::get_tensor_type(), madness::FunctionDefaults< NDIM >::get_truncate_mode(), madness::FunctionDefaults< NDIM >::get_truncate_on_project(), madness::inner(), k, L, multiply_by_V(), oi, madness::print(), psi(), r12cut, madness::World::rank(), rcut, thresh, and vi.

f6d()

double f6d ( const coord_6d & r )

static

References d12cut, dcut, distances(), MADNESS_EXCEPTION, oi, and madness::r2().

Referenced by main().

main()

int main	(	int	argc,
		char **	argv )

References madness::LoadBalanceDeux< NDIM >::add_tree(), SafeMPI::COMM_WORLD, energy, madness::FunctionFactory< T, NDIM >::f(), f6d(), madness::finalize(), madness::initialize(), k, L, madness::LoadBalanceDeux< NDIM >::load_balance(), psi(), madness::World::rank(), madness::FunctionDefaults< NDIM >::redistribute(), madness::FunctionDefaults< NDIM >::set_cubic_cell(), madness::FunctionDefaults< NDIM >::set_k(), madness::FunctionDefaults< NDIM >::set_project_randomize(), madness::FunctionDefaults< NDIM >::set_tensor_type(), madness::FunctionDefaults< NDIM >::set_thresh(), madness::FunctionDefaults< NDIM >::set_truncate_mode(), madness::FunctionDefaults< NDIM >::set_truncate_on_project(), madness::startup(), thresh, madness::TT_2D, and madness::wall_time().

multiply_by_V()

real_function_6d multiply_by_V

(

const real_function_6d &

psi

)

References madness::copy(), psi(), and madness::Function< T, NDIM >::unaryop().

Referenced by energy().

u()

double u ( double r, double c )

static

References c, e(), and madness::r2().

Referenced by madness::Stack< CallbackInterface *, MAXCALLBACKS >::Stack(), madness::TaskFn< fnT, arg1T, arg2T, arg3T, arg4T, arg5T, arg6T, arg7T, arg8T, arg9T >::TaskFn(), apply_potential(), madness::CCPotentials::apply_s2b_operation(), applyexpLt(), applyN(), madness::assemble_nemo_ddens(), cgesvd_(), madness::Stack< CallbackInterface *, MAXCALLBACKS >::clear(), madness::CCPotentials::compute_pair_correlation_energy(), madness::TensorTrain< T >::decompose(), GygiPot::dESP_drho(), dgesvd_(), doit(), madness::NuclearCorrelationFactor::U1_dot_U1_functor::eval(), expL_double(), madness::CCPotentials::fock_residue_6d(), madness::CCPotentials::fock_residue_6d_macrotask(), gesvd_(), gesvd_(), gesvd_(), gesvd_(), hamiltonian_matrix(), madness::hash_value(), hashbig(), hashlittle(), hashlittle2(), madness::FunctionImpl< T, LDIM >::inner_ij_u_eri(), madness::CC2::iterate_lrcc2_pairs(), jacobi(), jacobi(), madness::jacobi(), Calculation::load_mos(), madness::Localizer::localize_cholesky(), main(), main(), madness::CCPotentials::make_constant_part_cispd(), madness::CCPotentials::make_constant_part_cispd_Qt(), madness::CCPairBuilder::make_pair(), madness::CCPotentials::make_pair_cc2(), madness::CCPotentials::make_pair_ex(), madness::CCPotentials::make_pair_gs(), madness::CCPotentials::make_pair_lrcc2(), madness::CCPotentials::make_pair_mp2(), SVPESolver::make_surface_charge(), GygiPot::make_surfcharge(), SurfaceMoleculeInteraction::make_surfcharge(), madness::FunctionImpl< T, LDIM >::make_Vphi_ij_u(), madness::CCPotentials::make_xy_op_u(), madness::CCPotentials::make_xy_op_u(), madness::CCPotentials::make_xy_u(), moments(), madness::Stack< CallbackInterface *, MAXCALLBACKS >::move(), N_double(), normalize2(), madness::Molecule::nuclear_attraction_potential_second_derivative(), madness::BatchTransport::on_reply(), madness::BatchTransport::on_trigger(), madness::CCConvolutionOperator< T, NDIM >::operator()(), madness::CCConvolutionOperator< T, NDIM >::operator()(), madness::BatchTransport::request(), madness::Stack< CallbackInterface *, MAXCALLBACKS >::reset(), run_tests(), sgesvd_(), SVPESolver::solve(), madness::CC2::solve_mp2_coupled(), TEST(), TEST(), test(), test0(), test0GaussLobatto(), test1(), test_diagnose_GQKffK(), madness::CCPotentials::test_pair_consistency(), madness::CCPotentials::test_pairs(), test_U_el(), test_Vphi_ij_u(), testNavierStokes(), madness::NonlinearSolverND< 3 >::update(), madness::XNonlinearSolver< std::vector< Function< double, 3 > >, double, vector_function_allocator< double, 3 > >::update(), madness::XNonlinearSolver< std::vector< Function< double, 3 > >, double, vector_function_allocator< double, 3 > >::update(), madness::CCPair::update_u(), V(), GygiPot::V_epsilon(), and zgesvd_().

V()

double V ( const coord_6d & r )

static

References distances(), MADNESS_EXCEPTION, r12cut, madness::r2(), rcut, u(), and vi.

Variable Documentation

d12cut

const double d12cut = 0.01

static

Referenced by energy(), and f6d().

dcut

const double dcut = 0.01

static

Referenced by madness::MP2::MP2(), madness::MP2::compute_energy(), energy(), f6d(), he_orbital_3d(), he_orbital_McQuarrie(), helium_pot(), hylleraas_3term(), main(), solve(), test_adaptive_tree(), V_1(), V_times_phi(), Z1(), and Z2().

k

const long k = 6

static

L

const double L = 30.0

static

oi

const long oi = 0

static

Referenced by energy(), f6d(), madness::Solver< T, NDIM >::initial_guess(), main(), madness::EigSolver< T, NDIM >::matrix_element(), madness::EigSolver< T, NDIM >::multi_solve(), madness::EigSolver< T, NDIM >::prepare_ops(), madness::EigSolver< T, NDIM >::print_matrix_elements(), and madness::EigSolver< T, NDIM >::solve().

r12cut

const double r12cut = 0.01

static

Referenced by coul(), energy(), V(), and V().

rcut

const double rcut = 0.01

static

thresh

const double thresh = 1e-4

static

vi

const long vi = 1

static

Referenced by madness::F12Potentials::apply_regularized_potential(), madness::PNO::compute_fluctuation_matrix(), madness::F12Potentials::compute_regularized_fluctuation_matrix(), energy(), test_GQUe(), test_GUe(), test_project_ab(), and V().