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:

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

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)

template<size_t NDIM>
void	load_function (World &world, 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. More...

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

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

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)

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

void	test_modified (World &world)

void	test_recursive_application (World &world)

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

void	test_truncation (World &world)

void	test_compress (World &world)

int	main (int argc, char **argv)

Detailed Description

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

Function Documentation

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

References madness::inner(), madness::World::rank(), and madness::wall_time().

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

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(), madness::copy(), madness::Function< T, NDIM >::fill_tree(), madness::inner(), madness::SeparatedConvolution< Q, NDIM >::modified(), op(), madness::print(), madness::World::rank(), and madness::wall_time().

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

References sqrt().

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

iterate the helium wavefunction

Parameters

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

References madness::LoadBalanceDeux< NDIM >::add_tree(), madness::inner(), madness::LoadBalanceDeux< NDIM >::load_balance(), madness::SeparatedConvolution< Q, NDIM >::modified(), madness::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(), sqrt(), madness::Function< T, NDIM >::truncate(), and madness::wall_time().

Referenced by solve(), and test_adaptive_tree().

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

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

template<size_t NDIM>

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

Referenced by main(), and test_adaptive_tree().

int main	(	int	argc,
		char **	argv
	)

References a(), madness::LoadBalanceDeux< NDIM >::add_tree(), madness::arg(), SafeMPI::COMM_WORLD, compute_energy(), madness::copy(), mpfr::cos(), energy(), madness::FunctionFactory< T, NDIM >::f(), madness::WorldGopInterface::fence(), madness::finalize(), madness::Function< T, NDIM >::get_impl(), madness::FunctionDefaults< NDIM >::get_thresh(), madness::World::gop, madness::hartree_product(), madness::initialize(), madness::inner(), madness::Function< T, NDIM >::k(), L, madness::LoadBalanceDeux< NDIM >::load_balance(), load_function(), MADNESS_EXCEPTION, madness::norm(), 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(), mpfr::sin(), madness::Function< T, NDIM >::size(), madness::World::size(), solve(), sqrt(), madness::startup(), test_adaptive_tree(), test_compress(), test_modified(), test_recursive_application(), test_truncation(), thresh, madness::Function< T, NDIM >::thresh(), madness::Function< T, NDIM >::tree_size(), madness::TT_2D, madness::TT_FULL, and madness::wall_time().

real_function_6d multiply_by_V ( const real_function_6d & psi )

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

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::print(), and madness::World::rank().

Referenced by solve(), and test_adaptive_tree().

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().

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 )

References a(), a1, a2, madness::copy(), madness::Function< T, NDIM >::fill_tree(), madness::hartree_product(), madness::Function< T, NDIM >::norm2(), op(), madness::print(), madness::Function< T, NDIM >::print_size(), and sqrt().

Referenced by main().

void test_recursive_application ( World & world )

void test_truncation ( World & world )

References a(), a1, a2, madness::Function< T, NDIM >::compress(), madness::copy(), madness::Function< T, NDIM >::norm2(), madness::print(), madness::Function< T, NDIM >::print_size(), madness::Function< T, NDIM >::reconstruct(), and madness::Function< T, NDIM >::truncate().

Referenced by main().

Functions

Detailed Description

Function Documentation