helium_exact.cc File Reference

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

#include <madness/mra/mra.h>
#include <madness/mra/operator.h>
#include <madness/mra/funcplot.h>
#include <madness/mra/lbdeux.h>
#include <iostream>
#include <chem/SCF.h>
#include <chem/nemo.h>
#include <chem/correlationfactor.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_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)
real_function_6d	apply_U_ecf (World &world, const real_function_6d &psi, const CorrelationFactor2 &ecf)
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...
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...
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...
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...
void	save (World &world, const real_function_6d &f, std::string filename)
void	load (World &world, 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...
int	main (int argc, char **argv)

Detailed Description

Solves the two-particle system exactly.

Macro Definition Documentation

#define WITH_G12

Referenced by compute_energy().

Typedef Documentation

typedef std::shared_ptr<NuclearCorrelationFactor> ncf_ptr

Function Documentation

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

Referenced by main(), and test_U_el().

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

References madness::copy(), madness::Function< T, NDIM >::fill_tree(), madness::CompositeFactory< T, NDIM, MDIM >::ket(), madness::SeparatedConvolution< Q, NDIM >::modified(), madness::print(), madness::scale(), sqrt(), madness::Function< T, NDIM >::truncate(), and madness::CompositeFactory< T, NDIM, MDIM >::V_for_particle2().

Referenced by main().

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

References madness::copy(), madness::Function< T, NDIM >::fill_tree(), madness::SeparatedConvolution< Q, NDIM >::modified(), madness::print(), madness::Function< T, NDIM >::reduce_rank(), sqrt(), madness::truncate(), madness::Function< T, NDIM >::truncate(), madness::CompositeFactory< T, NDIM, MDIM >::V_for_particle1(), and madness::CompositeFactory< T, NDIM, MDIM >::V_for_particle2().

Referenced by main().

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

References madness::copy(), madness::Function< T, NDIM >::fill_tree(), madness::SeparatedConvolution< Q, NDIM >::modified(), madness::SCF::potentialmanager, and sqrt().

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 madness::copy(), madness::TwoElectronFactory::dcut(), madness::Function< T, NDIM >::fill_tree(), madness::inner(), madness::SeparatedConvolution< Q, NDIM >::modified(), madness::norm(), madness::CompositeFactory< T, NDIM, MDIM >::particle1(), madness::CompositeFactory< T, NDIM, MDIM >::particle2(), madness::print(), psi(), R2, reconstruct_psi(), sqrt(), madness::truncate(), and WITH_G12.

Referenced by main().

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

Referenced by main().

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 madness::copy(), madness::Function< T, NDIM >::fill_tree(), madness::inner(), madness::CompositeFactory< T, NDIM, MDIM >::ket(), madness::SeparatedConvolution< Q, NDIM >::modified(), madness::print(), and sqrt().

Referenced by compute_energy_with_U().

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

References madness::f.

Referenced by main().

int main	(	int	argc,
		char **	argv
	)

References madness::SCF::amo, apply_U_ecf(), apply_U_mix(), apply_U_ncf(), madness::arg(), 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::finalize(), madness::Nemo::get_calc(), madness::FunctionDefaults< NDIM >::get_thresh(), madness::World::gop, madness::hartree_product(), madness::initialize(), madness::inner(), madness::CalculationParameters::L, load(), madness::norm(), madness::Function< T, NDIM >::norm2(), madness::Nemo::nuclear_correlation, madness::SCF::param, madness::SCF::potentialmanager, madness::print(), madness::Function< T, NDIM >::print_size(), psi(), madness::World::rank(), save(), madness::Function< T, NDIM >::scale(), madness::FunctionDefaults< NDIM >::set_cubic_cell(), madness::FunctionDefaults< NDIM >::set_k(), madness::SCF::set_protocol(), madness::FunctionDefaults< NDIM >::set_tensor_type(), madness::FunctionDefaults< NDIM >::set_thresh(), madness::Function< T, NDIM >::set_thresh(), madness::World::size(), sqrt(), madness::startup(), test_U_el(), madness::Function< T, NDIM >::truncate(), madness::TT_2D, madness::Nemo::value(), and madness::wall_time().

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 madness::copy(), madness::Function< T, NDIM >::fill_tree(), madness::inner(), madness::CompositeFactory< T, NDIM, MDIM >::ket(), madness::SeparatedConvolution< Q, NDIM >::modified(), madness::print(), and sqrt().

Referenced by compute_energy().

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

References madness::f.

Referenced by madness::SCF::initial_guess(), and main().

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(), madness::copy(), madness::TwoElectronFactory::dcut(), madness::Function< T, NDIM >::fill_tree(), madness::g, madness::inner(), madness::CompositeFactory< T, NDIM, MDIM >::ket(), madness::SeparatedConvolution< Q, NDIM >::modified(), madness::print(), madness::World::rank(), and sqrt().

Referenced by main().