helium_exact.cc File Reference

Solves the two-particle system exactly. More...

#include <madness/misc/info.h>
#include <madness/mra/mra.h>
#include <madness/mra/operator.h>
#include <madness/mra/funcplot.h>
#include <madness/mra/lbdeux.h>
#include <iostream>
#include <madness/chem/SCF.h>
#include <madness/chem/nemo.h>
#include <madness/chem/correlationfactor.h>
#include <madness/chem/electronic_correlation_factor.h>
#include "madness/mra/commandlineparser.h"

Include dependency graph for helium_exact.cc:

Macros
#define	WITH_G12

Typedefs
typedef std::shared_ptr< NuclearCorrelationFactor >	ncf_ptr

Functions
real_function_6d	apply_U_ecf (World &world, const real_function_6d &psi, const CorrelationFactor2 &ecf)
real_function_6d	apply_U_mix (World &world, const real_function_6d &psi, const CorrelationFactor2 &ecf, const ncf_ptr &ncf)
real_function_6d	apply_U_ncf (World &world, const real_function_6d &psi, const ncf_ptr &ncf)
real_function_6d	apply_V (World &world, const real_function_6d &psi, const SCF &calc)
double	compute_energy (World &world, const real_function_6d &psi, const CorrelationFactor2 &ecf, const ncf_ptr &ncf, const real_function_3d &vnuc)
	compute the energy using the reconstructed wave function More...
double	compute_energy_with_U (World &world, const real_function_6d &psi, const CorrelationFactor2 &ecf, const ncf_ptr &ncf, const real_function_6d &twoVpsi)
	compute the energy using the regularization More...
real_function_6d	compute_R2f2_psi (World &world, const real_function_6d &psi, const CorrelationFactor2 &ecf, const ncf_ptr &ncf)
	compute R_12^2f_12^2|psi> More...
void	load (World &world, real_function_6d &f, std::string filename)
int	main (int argc, char **argv)
real_function_6d	reconstruct_psi (World &world, const real_function_6d &psi, const CorrelationFactor2 &ecf, const ncf_ptr &ncf)
	reconstruct the full wave function More...
void	save (World &world, const real_function_6d &f, std::string filename)
void	test_U_el (World &world, const real_function_6d &psi, const CorrelationFactor2 &ecf)
	the electronic U potential is U -1/r12 = f^-1 [T, f] = f^-1 T f - T More...

Variables
static double	bsh_eps = 1.e-8
static double	lo = 1.e-8

Detailed Description

Solves the two-particle system exactly.

Macro Definition Documentation

WITH_G12

#define WITH_G12

Typedef Documentation

ncf_ptr

typedef std::shared_ptr<NuclearCorrelationFactor> ncf_ptr

Function Documentation

apply_U_ecf()

real_function_6d apply_U_ecf	(	World &	world,
		const real_function_6d &	psi,
		const CorrelationFactor2 &	ecf
	)

References psi().

Referenced by main(), and test_U_el().

apply_U_mix()

real_function_6d apply_U_mix	(	World &	world,
		const real_function_6d &	psi,
		const CorrelationFactor2 &	ecf,
		const ncf_ptr &	ncf
	)

References axis, bsh_eps, madness::copy(), madness::Function< T, NDIM >::fill_tree(), madness::CompositeFactory< T, NDIM, MDIM >::g12(), madness::CompositeFactory< T, NDIM, MDIM >::ket(), lo, madness::SeparatedConvolution< Q, NDIM >::modified(), madness::print(), psi(), madness::World::rank(), v, madness::CompositeFactory< T, NDIM, MDIM >::V_for_particle1(), and madness::CompositeFactory< T, NDIM, MDIM >::V_for_particle2().

Referenced by main().

apply_U_ncf()

real_function_6d apply_U_ncf	(	World &	world,
		const real_function_6d &	psi,
		const ncf_ptr &	ncf
	)

References axis, bsh_eps, madness::copy(), madness::Function< T, NDIM >::fill_tree(), madness::CompositeFactory< T, NDIM, MDIM >::ket(), lo, madness::SeparatedConvolution< Q, NDIM >::modified(), madness::print(), psi(), madness::r2(), madness::World::rank(), madness::Function< T, NDIM >::reduce_rank(), madness::Function< T, NDIM >::truncate(), madness::truncate(), madness::CompositeFactory< T, NDIM, MDIM >::V_for_particle1(), and madness::CompositeFactory< T, NDIM, MDIM >::V_for_particle2().

Referenced by main().

apply_V()

real_function_6d apply_V	(	World &	world,
		const real_function_6d &	psi,
		const SCF &	calc
	)

References bsh_eps, madness::copy(), madness::CompositeFactory< T, NDIM, MDIM >::ket(), lo, madness::SeparatedConvolution< Q, NDIM >::modified(), madness::SCF::potentialmanager, psi(), madness::r2(), madness::CompositeFactory< T, NDIM, MDIM >::V_for_particle1(), madness::CompositeFactory< T, NDIM, MDIM >::V_for_particle2(), and vnuc().

compute_energy()

double compute_energy	(	World &	world,
		const real_function_6d &	psi,
		const CorrelationFactor2 &	ecf,
		const ncf_ptr &	ncf,
		const real_function_3d &	vnuc
	)

compute the energy using the reconstructed wave function

Returns

the energy expectation value <E> = < Psi | H | Psi >

References bsh_eps, madness::copy(), madness::TwoElectronFactory< T, NDIM >::dcut(), madness::Function< T, NDIM >::fill_tree(), madness::CompositeFactory< T, NDIM, MDIM >::g12(), madness::inner(), madness::CompositeFactory< T, NDIM, MDIM >::ket(), lo, madness::SeparatedConvolution< Q, NDIM >::modified(), madness::detail::norm(), madness::Function< T, NDIM >::norm2(), madness::CompositeFactory< T, NDIM, MDIM >::particle1(), madness::CompositeFactory< T, NDIM, MDIM >::particle2(), madness::print(), psi(), R2, madness::World::rank(), reconstruct_psi(), madness::truncate(), madness::CompositeFactory< T, NDIM, MDIM >::V_for_particle1(), madness::CompositeFactory< T, NDIM, MDIM >::V_for_particle2(), and vnuc().

Referenced by main().

compute_energy_with_U()

double compute_energy_with_U	(	World &	world,
		const real_function_6d &	psi,
		const CorrelationFactor2 &	ecf,
		const ncf_ptr &	ncf,
		const real_function_6d &	twoVpsi
	)

compute the energy using the regularization

Returns

the energy expectation value <E> = < psi | R2f2 (T+U) | psi >

References compute_R2f2_psi(), energy, madness::inner(), madness::detail::norm(), madness::print(), psi(), and madness::World::rank().

Referenced by main().

compute_R2f2_psi()

real_function_6d compute_R2f2_psi	(	World &	world,
		const real_function_6d &	psi,
		const CorrelationFactor2 &	ecf,
		const ncf_ptr &	ncf
	)

compute R_12^2f_12^2|psi>

References bsh_eps, madness::copy(), madness::Function< T, NDIM >::fill_tree(), madness::CompositeFactory< T, NDIM, MDIM >::g12(), madness::inner(), madness::CompositeFactory< T, NDIM, MDIM >::ket(), lo, madness::SeparatedConvolution< Q, NDIM >::modified(), madness::print(), psi(), madness::World::rank(), madness::CompositeFactory< T, NDIM, MDIM >::V_for_particle1(), and madness::CompositeFactory< T, NDIM, MDIM >::V_for_particle2().

Referenced by compute_energy_with_U().

load()

void load	(	World &	world,
		real_function_6d &	f,
		std::string	filename
	)

References madness::f, and madness::filename.

main()

int main	(	int	argc,
		char **	argv
	)

References apply_U_ecf(), apply_U_mix(), apply_U_ncf(), madness::arg(), bsh_eps, madness::Function< T, NDIM >::clear(), SafeMPI::COMM_WORLD, compute_energy(), compute_energy_with_U(), madness::copy(), madness::SeparatedConvolution< Q, NDIM >::destructive(), energy, madness::archive::BaseParallelArchive< BinaryFstreamInputArchive >::exists(), madness::WorldGopInterface::fence(), madness::filename, madness::finalize(), madness::Nemo::get_calc(), madness::FunctionDefaults< NDIM >::get_thresh(), madness::info::git_source_description(), madness::World::gop, madness::hartree_product(), madness::initialize(), madness::inner(), lo, madness::load(), madness::NemoBase::ncf, madness::detail::norm(), madness::Function< T, NDIM >::norm2(), param, madness::print(), madness::Function< T, NDIM >::print_size(), psi(), madness::World::rank(), madness::save(), madness::Function< T, NDIM >::scale(), madness::FunctionDefaults< NDIM >::set_cubic_cell(), madness::FunctionDefaults< NDIM >::set_k(), madness::commandlineparser::set_keyval(), madness::FunctionDefaults< NDIM >::set_tensor_type(), madness::FunctionDefaults< NDIM >::set_thresh(), madness::World::size(), madness::startup(), test_U_el(), madness::Function< T, NDIM >::truncate(), madness::TT_2D, madness::Nemo::value(), vnuc(), and madness::wall_time().

reconstruct_psi()

real_function_6d reconstruct_psi	(	World &	world,
		const real_function_6d &	psi,
		const CorrelationFactor2 &	ecf,
		const ncf_ptr &	ncf
	)

reconstruct the full wave function

Psi from the regularized wave function and the correlation factors

References bsh_eps, madness::copy(), madness::Function< T, NDIM >::fill_tree(), madness::CompositeFactory< T, NDIM, MDIM >::g12(), madness::inner(), madness::CompositeFactory< T, NDIM, MDIM >::ket(), lo, madness::SeparatedConvolution< Q, NDIM >::modified(), madness::print(), psi(), madness::World::rank(), madness::CompositeFactory< T, NDIM, MDIM >::V_for_particle1(), and madness::CompositeFactory< T, NDIM, MDIM >::V_for_particle2().

Referenced by compute_energy().

save()

void save	(	World &	world,
		const real_function_6d &	f,
		std::string	filename
	)

References madness::f, and madness::filename.

test_U_el()

void test_U_el	(	World &	world,
		const real_function_6d &	psi,
		const CorrelationFactor2 &	ecf
	)

the electronic U potential is U -1/r12 = f^-1 [T, f] = f^-1 T f - T

References apply_U_ecf(), bsh_eps, madness::copy(), madness::TwoElectronFactory< T, NDIM >::dcut(), madness::Function< T, NDIM >::fill_tree(), madness::g, madness::CompositeFactory< T, NDIM, MDIM >::g12(), madness::inner(), madness::CompositeFactory< T, NDIM, MDIM >::ket(), lo, madness::SeparatedConvolution< Q, NDIM >::modified(), madness::Function< T, NDIM >::norm2(), madness::print(), psi(), madness::World::rank(), and u().

Referenced by main().

Variable Documentation

bsh_eps

double bsh_eps = 1.e-8

static

Referenced by apply_U_mix(), apply_U_ncf(), apply_V(), compute_energy(), compute_R2f2_psi(), madness::CC2::iterate_pair(), madness::CC2::iterate_singles(), main(), reconstruct_psi(), and test_U_el().

lo

double lo = 1.e-8

static

Referenced by apply_U_mix(), apply_U_ncf(), apply_V(), compute_energy(), compute_R2f2_psi(), main(), reconstruct_psi(), and test_U_el().