helium_mp2.cc File Reference

Solves the Hartree-Fock and MP2 equations for the helium atom. More...

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

Include dependency graph for helium_mp2.cc:

Classes
struct	LBCost
struct	true_if_n_gt_op
struct	true_op
class	YetAnotherWrapperClass

Functions
void	compute_energy (World &world, const real_function_3d &psi, const real_function_3d &pot, double &ke, double &pe)
void	compute_energy (World &world, const real_function_6d &pair, const real_function_3d &pot1, const real_function_3d &pot2, double &ke, double &pe)
static double	coul (const coord_6d &r)
void	distances (const coord_6d &r, double &r1, double &r2, double &r12)
static double	gauss_3d (const coord_3d &r)
static double	gauss_6d (const coord_6d &r)
static double	guess (const coord_3d &r)
static double	h_orbital (const coord_3d &r)
static double	he_correlation (const coord_6d &r)
static double	he_orbital_3d (const coord_3d &r)
static double	he_orbital_McQuarrie (const coord_3d &r)
static double	he_orbitals (const coord_6d &r)
static double	he_plus_orbital (const coord_3d &r)
static double	helium_pot (const coord_6d &r)
static double	HO_3d (const coord_3d &r)
static double	HO_6d (const coord_6d &r)
static double	HO_vphi_3d (const coord_3d &r)
static double	hylleraas_3term (const coord_6d &r)
void	iterate (World &world, const real_function_3d &V, real_function_3d &psi, double &eps)
void	iterate (World &world, real_function_6d &Vpsi, real_function_6d &psi, double &eps)
template<size_t NDIM>
void	load_function (World &world, Function< double, NDIM > &pair, const std::string name)
int	main (int argc, char **argv)
real_function_6d	multiply_by_V (const real_function_6d &psi)
template<size_t NDIM>
void	save_function (World &world, const Function< double, NDIM > &pair, const std::string name)
Key< 6 >	simpt2key (const Vector< double, 6 > &pt, Level n)
	Returns the box at level n that contains the given point in simulation coordinates.
void	solve (World &world, real_function_6d &pair, double &energy, long maxiter, double dcut)
void	test_adaptive_tree (World &world, const bool restart, const std::string restartname)
void	test_compress (World &world)
void	test_modified (World &world)
void	test_recursive_application (World &world)
void	test_truncation (World &world)
static double	u (double r, double c)
static double	V (const coord_3d &r)
static double	V (const coord_6d &r)
static double	V_1 (const coord_6d &r)
static double	V_times_phi (const coord_6d &r)
static double	Z1 (const coord_3d &r)
static double	Z2 (const coord_3d &r)

Variables
static const double	dcut =1.e-5
static const double	r12cut =1.e-3
static const double	rcut =1.e-3
static const double	shift =0.0

Detailed Description

Solves the Hartree-Fock and MP2 equations for the helium atom.

Function Documentation

compute_energy() [1/2]

void compute_energy	(	World &	world,
		const real_function_3d &	psi,
		const real_function_3d &	pot,
		double &	ke,
		double &	pe )

References axis, D, madness::free_space_derivative(), madness::inner(), psi(), madness::World::rank(), and madness::wall_time().

Referenced by main(), solve(), test_adaptive_tree(), test_modified(), and test_recursive_application().

compute_energy() [2/2]

void compute_energy	(	World &	world,
		const real_function_6d &	pair,
		const real_function_3d &	pot1,
		const real_function_3d &	pot2,
		double &	ke,
		double &	pe )

References a, aa, axis, madness::BSHOperator(), madness::copy(), D, e(), madness::Function< T, NDIM >::fill_tree(), madness::free_space_derivative(), madness::CompositeFactory< T, NDIM, MDIM >::g12(), madness::inner(), madness::CompositeFactory< T, NDIM, MDIM >::ket(), madness::Function< T, NDIM >::norm2(), op(), madness::print(), madness::World::rank(), madness::CompositeFactory< T, NDIM, MDIM >::V_for_particle1(), madness::CompositeFactory< T, NDIM, MDIM >::V_for_particle2(), and madness::wall_time().

coul()

double coul ( const coord_6d & r )

static

References distances(), madness::Future< void >::value, r12cut, madness::r2(), and u().

Referenced by Calculation::make_reference().

distances()

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

References madness::r2().

Referenced by coul(), and V().

gauss_3d()

double gauss_3d ( const coord_3d & r )

static

References norm(), and madness::r2().

Referenced by HO_vphi_3d(), test(), test_add(), test_convolution(), test_exchange(), test_inner(), test_modified(), and test_replicate().

gauss_6d()

double gauss_6d ( const coord_6d & r )

static

References norm(), and madness::r2().

guess()

double guess ( const coord_3d & r )

static

References e(), and shift.

h_orbital()

double h_orbital ( const coord_3d & r )

static

References e().

Referenced by test_recursive_application().

he_correlation()

double he_correlation ( const coord_6d & r )

static

References he_orbitals(), and hylleraas_3term().

he_orbital_3d()

double he_orbital_3d ( const coord_3d & r )

static

References dcut.

he_orbital_McQuarrie()

double he_orbital_McQuarrie ( const coord_3d & r )

static

References dcut.

Referenced by he_orbitals(), main(), test_adaptive_tree(), test_compress(), and test_truncation().

he_orbitals()

double he_orbitals ( const coord_6d & r )

static

References he_orbital_McQuarrie(), and madness::r2().

Referenced by he_correlation().

he_plus_orbital()

double he_plus_orbital ( const coord_3d & r )

static

References e().

helium_pot()

double helium_pot ( const coord_6d & r )

static

References dcut, madness::Future< void >::value, and madness::r2().

Referenced by YetAnotherWrapperClass::operator()(), and solve().

HO_3d()

double HO_3d ( const coord_3d & r )

static

Referenced by HO_vphi_3d().

HO_6d()

double HO_6d ( const coord_6d & r )

static

References madness::Future< void >::value.

HO_vphi_3d()

double HO_vphi_3d ( const coord_3d & r )

static

References gauss_3d(), HO_3d(), and v.

hylleraas_3term()

double hylleraas_3term ( const coord_6d & r )

static

References dcut, and madness::r2().

Referenced by he_correlation(), and main().

iterate() [1/2]

void iterate	(	World &	world,
		const real_function_3d &	V,
		real_function_3d &	psi,
		double &	eps )

References madness::BSHOperator3D(), e(), madness::inner(), norm(), madness::Function< T, NDIM >::norm2(), op(), madness::print(), psi(), madness::World::rank(), madness::Function< T, NDIM >::scale(), madness::Function< T, NDIM >::truncate(), and V().

iterate() [2/2]

void iterate	(	World &	world,
		real_function_6d &	Vpsi,
		real_function_6d &	psi,
		double &	eps )

iterate the helium wavefunction

Parameters

[in]	world	world
[in]	Vpsi	-2.0*V*pair
	[in/out]	psi pair function
	[in/out]	eps energy

References madness::LoadBalanceDeux< NDIM >::add_tree(), madness::BSHOperator(), e(), madness::FunctionDefaults< NDIM >::get_k(), madness::inner(), madness::LoadBalanceDeux< NDIM >::load_balance(), MADNESS_ASSERT, norm(), madness::Function< T, NDIM >::norm2(), op(), madness::print(), madness::Function< T, NDIM >::print_size(), psi(), madness::World::rank(), madness::FunctionDefaults< NDIM >::redistribute(), madness::Function< T, NDIM >::scale(), madness::Function< T, NDIM >::truncate(), and madness::wall_time().

Referenced by solve(), and test_adaptive_tree().

load_function()

template<size_t NDIM>

void load_function	(	World &	world,
		Function< double, NDIM > &	pair,
		const std::string	name )

References madness::FunctionDefaults< NDIM >::cell, and madness::name().

Referenced by main(), and test_adaptive_tree().

main()

int main	(	int	argc,
		char **	argv )

References madness::_(), a, madness::LoadBalanceDeux< NDIM >::add_tree(), madness::arg(), axis, madness::Displacements< NDIM >::bmax_default(), SafeMPI::COMM_WORLD, compute_energy(), madness::copy(), D, dcut, energy, f, madness::FunctionFactory< T, NDIM >::f(), madness::GenTensor< T >::fac_reduce(), madness::WorldGopInterface::fence(), madness::filename, madness::finalize(), madness::free_space_derivative(), madness::FunctionDefaults< NDIM >::cell, madness::FunctionDefaults< NDIM >::tt, madness::CompositeFactory< T, NDIM, MDIM >::g12(), madness::FunctionDefaults< NDIM >::get_apply_randomize(), madness::Function< T, NDIM >::get_impl(), madness::FunctionDefaults< NDIM >::get_k(), madness::FunctionDefaults< NDIM >::get_tensor_type(), madness::FunctionDefaults< NDIM >::get_thresh(), madness::FunctionDefaults< NDIM >::get_truncate_mode(), madness::World::gop, madness::hartree_product(), he_orbital_McQuarrie(), hylleraas_3term(), madness::initialize(), madness::inner(), k, madness::Function< T, NDIM >::k(), madness::CompositeFactory< T, NDIM, MDIM >::ket(), L, madness::LoadBalanceDeux< NDIM >::load_balance(), load_function(), MADNESS_EXCEPTION, norm(), madness::plot_along(), madness::print(), madness::project(), madness::World::rank(), madness::FunctionDefaults< NDIM >::redistribute(), madness::Function< T, NDIM >::scale(), madness::FunctionDefaults< NDIM >::set_apply_randomize(), madness::FunctionDefaults< NDIM >::set_cubic_cell(), madness::FunctionDefaults< NDIM >::set_k(), madness::FunctionDefaults< NDIM >::set_tensor_type(), madness::FunctionDefaults< NDIM >::set_thresh(), madness::Function< T, NDIM >::size(), madness::World::size(), solve(), madness::startup(), madness::stringify(), test_adaptive_tree(), test_compress(), test_modified(), test_recursive_application(), test_truncation(), madness::Function< T, NDIM >::thresh(), thresh, madness::Function< T, NDIM >::tree_size(), madness::TT_2D, madness::TT_FULL, madness::CompositeFactory< T, NDIM, MDIM >::V_for_particle1(), madness::CompositeFactory< T, NDIM, MDIM >::V_for_particle2(), madness::wall_time(), and Z2().

multiply_by_V()

real_function_6d multiply_by_V

(

const real_function_6d &

psi

)

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

save_function()

template<size_t NDIM>

void save_function	(	World &	world,
		const Function< double, NDIM > &	pair,
		const std::string	name )

References madness::FunctionDefaults< NDIM >::get_cell(), madness::name(), madness::print(), and madness::World::rank().

Referenced by solve(), and test_adaptive_tree().

simpt2key()

Key< 6 > simpt2key	(	const Vector< double, 6 > &	pt,
		Level	n )

Returns the box at level n that contains the given point in simulation coordinates.

References NDIM.

Referenced by madness::FunctionImpl< T, NDIM >::project_refine_op().

solve()

void solve	(	World &	world,
		real_function_6d &	pair,
		double &	energy,
		long	maxiter,
		double	dcut )

References madness::_(), compute_energy(), madness::copy(), dcut, energy, madness::FunctionFactory< T, NDIM >::f(), madness::filename, madness::FunctionDefaults< NDIM >::cell, madness::CompositeFactory< T, NDIM, MDIM >::g12(), madness::FunctionDefaults< NDIM >::get_cell_width(), madness::Function< T, NDIM >::get_impl(), madness::FunctionDefaults< NDIM >::get_k(), madness::FunctionDefaults< NDIM >::get_thresh(), helium_pot(), iterate(), k, madness::CompositeFactory< T, NDIM, MDIM >::ket(), L, madness::trajectory< NDIM >::line2(), lo, MADNESS_EXCEPTION, maxiter, madness::name(), madness::plot_along(), madness::print(), madness::World::rank(), madness::Function< T, NDIM >::reconstruct(), save_function(), madness::Function< T, NDIM >::size(), madness::stringify(), thresh, madness::Function< T, NDIM >::tree_size(), madness::CompositeFactory< T, NDIM, MDIM >::V_for_particle1(), madness::CompositeFactory< T, NDIM, MDIM >::V_for_particle2(), madness::wall_time(), and Z2().

Referenced by main().

test_adaptive_tree()

void test_adaptive_tree	(	World &	world,
		const bool	restart,
		const std::string	restartname )

References madness::BSHOperator(), compute_energy(), madness::copy(), dcut, e(), madness::FunctionFactory< T, NDIM >::f(), madness::filename, madness::Function< T, NDIM >::fill_tree(), madness::CompositeFactory< T, NDIM, MDIM >::g12(), madness::FunctionDefaults< NDIM >::get_k(), madness::FunctionDefaults< NDIM >::get_thresh(), madness::hartree_product(), he_orbital_McQuarrie(), madness::inner(), iterate(), k, madness::CompositeFactory< T, NDIM, MDIM >::ket(), load_function(), norm(), madness::Function< T, NDIM >::norm2(), madness::norm2(), op(), madness::print(), madness::Function< T, NDIM >::print_size(), madness::World::rank(), save_function(), madness::Function< T, NDIM >::scale(), madness::stringify(), madness::symmetrize(), thresh, madness::CompositeFactory< T, NDIM, MDIM >::V_for_particle1(), madness::CompositeFactory< T, NDIM, MDIM >::V_for_particle2(), madness::wall_time(), and Z2().

Referenced by main().

test_compress()

void test_compress

(

World &

world

)

References a, a1, a2, madness::BSHOperator(), madness::copy(), e(), madness::FunctionFactory< T, NDIM >::f(), madness::Function< T, NDIM >::fill_tree(), madness::hartree_product(), he_orbital_McQuarrie(), madness::CompositeFactory< T, NDIM, MDIM >::ket(), op(), madness::print(), madness::Function< T, NDIM >::print_size(), madness::CompositeFactory< T, NDIM, MDIM >::V_for_particle1(), madness::CompositeFactory< T, NDIM, MDIM >::V_for_particle2(), and Z2().

Referenced by main().

test_modified()

void test_modified

(

World &

world

)

References madness::BSHOperator3D(), compute_energy(), e(), energy, madness::FunctionFactory< T, NDIM >::f(), gauss_3d(), madness::FunctionDefaults< NDIM >::get_cell_width(), madness::inner(), L, madness::trajectory< NDIM >::line2(), lo, MADNESS_EXCEPTION, op(), madness::plot_along(), madness::print(), psi(), madness::World::rank(), madness::Function< T, NDIM >::scale(), madness::stringify(), madness::Function< T, NDIM >::truncate(), V(), madness::wall_time(), and Z1().

Referenced by main().

test_recursive_application()

void test_recursive_application

(

World &

world

)

References madness::BSHOperator(), compute_energy(), madness::copy(), e(), madness::FunctionFactory< T, NDIM >::f(), madness::Function< T, NDIM >::fill_tree(), madness::FunctionDefaults< NDIM >::get_cell_width(), h_orbital(), madness::hartree_product(), madness::inner(), madness::CompositeFactory< T, NDIM, MDIM >::ket(), L, madness::trajectory< NDIM >::line2(), lo, MADNESS_EXCEPTION, madness::SeparatedConvolution< Q, NDIM >::modified(), norm(), madness::Function< T, NDIM >::norm2(), madness::norm2(), op(), madness::plot_along(), madness::print(), madness::World::rank(), madness::Function< T, NDIM >::scale(), madness::CompositeFactory< T, NDIM, MDIM >::V_for_particle1(), and Z1().

Referenced by main().

test_truncation()

void test_truncation

(

World &

world

)

References a, a1, a2, madness::copy(), madness::FunctionFactory< T, NDIM >::f(), he_orbital_McQuarrie(), madness::print(), madness::Function< T, NDIM >::print_size(), and Z2().

Referenced by main().

u()

double u ( double r, double c )

static

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

Referenced by coul(), and V().

V() [1/2]

double V ( const coord_3d & r )

static

References e(), and shift.

Referenced by YetAnotherWrapperClass::operator()().

V() [2/2]

double V ( const coord_6d & r )

static

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

V_1()

double V_1 ( const coord_6d & r )

static

References dcut, madness::Future< void >::value, and madness::r2().

V_times_phi()

double V_times_phi ( const coord_6d & r )

static

References dcut, madness::Future< void >::value, and madness::r2().

Z1()

double Z1 ( const coord_3d & r )

static

References dcut.

Referenced by test_modified(), and test_recursive_application().

Z2()

double Z2 ( const coord_3d & r )

static

References dcut.

Referenced by main(), YetAnotherWrapperClass::operator()(), solve(), test_adaptive_tree(), test_compress(), test_truncation(), and madness::GradientalGaussSlater::U2X_spherical().

Variable Documentation

dcut

const double dcut =1.e-5

static

Referenced by YetAnotherWrapperClass::YetAnotherWrapperClass().

r12cut

const double r12cut =1.e-3

static

rcut

const double rcut =1.e-3

static

shift

const double shift =0.0

static