#include <hartreefock.h>

Inheritance diagram for madness::HartreeFock< T, NDIM >:

Collaboration diagram for madness::HartreeFock< T, NDIM >:

[legend]

Public Types
typedef Function< T, NDIM >	funcT

Public Member Functions
	HartreeFock (World &world, funcT V, std::vector< funcT > phis, std::vector< double > eigs, bool bCoulomb, bool bExchange, double thresh)

	HartreeFock (World &world, std::shared_ptr< Nemo > nemo)

virtual	~HartreeFock ()

funcT	calculate_coulomb (funcT psi)

double	calculate_coulomb_energy (const std::vector< funcT > &phis, const funcT &psi)

funcT	calculate_exchange (funcT psi)

double	calculate_exchange_energy (const std::vector< funcT > &phis, const funcT &psi)

double	calculate_ke_sp (funcT psi)

double	calculate_pe_sp (funcT psi)

double	calculate_tot_coulomb_energy (const std::vector< funcT > &phis)

double	calculate_tot_exchange_energy (const std::vector< funcT > &phis)

double	calculate_tot_ke_sp (const std::vector< funcT > &phis)

double	calculate_tot_pe_sp (const std::vector< funcT > &phis)

double	coord_chksum () const

const std::vector< double > &	eigs ()

SCF &	get_calc ()

const SCF &	get_calc () const

real_function_3d	get_coulomb_potential () const
	return the Coulomb potential More...

double	get_eig (int indx)

real_function_3d	get_nuclear_potential () const
	return the nuclear potential More...

funcT	get_phi (int indx)

World &	get_world ()

Tensor< double >	gradient (const Tensor< double > &x)

void	hartree_fock (int maxits)

bool	include_coulomb ()

bool	include_exchange ()

virtual void	iterateOutput (const std::vector< funcT > &phis, const std::vector< double > &eigs, const funcT &rho, const int &iter)

T	matrix_element (const funcT &phii, const funcT &phij)

real_function_3d	nemo (const int i) const
	return nemo i, which is the regularized orbital More...

std::vector< real_function_3d >	nemos () const
	return nemo, which are the regularized orbitals More...

int	nocc () const
	return the number of occupied orbitals More...

real_function_3d	orbital (const int i) const
	return full orbital i, multiplied with the nuclear correlation factor More...

double	orbital_energy (const int i) const
	return orbital energy i More...

std::vector< real_function_3d >	orbitals () const
	return full orbitals, multiplied with the nuclear correlation factor More...

const std::vector< funcT > &	phis ()

bool	provides_gradient () const

real_function_3d	R2orbital (const int i) const
	return orbital i, multiplied with the square nuclear correlation factor More...

std::vector< real_function_3d >	R2orbitals () const
	return orbitals, multiplied with the square nuclear correlation factor More...

void	reset_orbitals (const MolecularOrbitals< double, 3 > &mos)

double	value ()

double	value (const Tensor< double > &x)

Public Member Functions inherited from madness::IEigSolverObserver< T, NDIM >
virtual	~IEigSolverObserver ()

virtual void	iterateOutput (const std::vector< funcT > &phis, const std::vector< double > &eigs, const Function< double, NDIM > &rho, const int &iter, bool periodic)=0

Public Attributes
std::shared_ptr< Nemo >	nemo_ptr

Private Member Functions
double	thresh ()

World &	world ()

Private Attributes
bool	_bCoulomb

bool	_bExchange

EigSolver< T, NDIM > *	_solver

double	_thresh

funcT	_V

World &	_world

double	coords_sum

real_function_3d	coulomb

std::vector< real_function_3d >	orbitals_
	reconstructed orbitals: R * phi, where R is the nuclear correlation factor More...

std::vector< real_function_3d >	R2orbitals_

World &	world

Member Typedef Documentation

◆ funcT

template<typename T , int NDIM>

typedef Function<T,NDIM> madness::HartreeFock< T, NDIM >::funcT

Constructor & Destructor Documentation

◆ HartreeFock() [1/2]

template<typename T , int NDIM>

madness::HartreeFock< T, NDIM >::HartreeFock	(	World &	world,
		funcT	V,
		std::vector< funcT >	phis,
		std::vector< double >	eigs,
		bool	bCoulomb,
		bool	bExchange,
		double	thresh
	)

References madness::HartreeFock< T, NDIM >::_bCoulomb, madness::HartreeFock< T, NDIM >::_bExchange, madness::HartreeFock< T, NDIM >::_solver, madness::HartreeFock< T, NDIM >::eigs(), madness::HartreeFock< T, NDIM >::phis(), madness::HartreeFock< T, NDIM >::thresh(), V(), and madness::HartreeFock< T, NDIM >::world.

◆ ~HartreeFock()

template<typename T , int NDIM>

madness::HartreeFock< T, NDIM >::~HartreeFock

virtual

◆ HartreeFock() [2/2]

template<typename T , int NDIM>

madness::HartreeFock< T, NDIM >::HartreeFock	(	World &	world,
		std::shared_ptr< Nemo >	nemo
	)

inline

Member Function Documentation

◆ calculate_coulomb()

template<typename T , int NDIM>

funcT madness::HartreeFock< T, NDIM >::calculate_coulomb ( funcT psi )

◆ calculate_coulomb_energy()

template<typename T , int NDIM>

double madness::HartreeFock< T, NDIM >::calculate_coulomb_energy	(	const std::vector< funcT > &	phis,
		const funcT &	psi
	)

References madness::apply(), e(), madness::inner(), op(), psi(), and madness::Function< T, NDIM >::truncate().

◆ calculate_exchange()

template<typename T , int NDIM>

funcT madness::HartreeFock< T, NDIM >::calculate_exchange ( funcT psi )

◆ calculate_exchange_energy()

template<typename T , int NDIM>

double madness::HartreeFock< T, NDIM >::calculate_exchange_energy	(	const std::vector< funcT > &	phis,
		const funcT &	psi
	)

References madness::apply(), e(), madness::inner(), op(), psi(), and thresh.

◆ calculate_ke_sp()

template<typename T , int NDIM>

double madness::HartreeFock< T, NDIM >::calculate_ke_sp ( funcT psi )

References axis, diff(), madness::inner(), and psi().

◆ calculate_pe_sp()

template<typename T , int NDIM>

double madness::HartreeFock< T, NDIM >::calculate_pe_sp ( funcT psi )

References psi().

◆ calculate_tot_coulomb_energy()

template<typename T , int NDIM>

double madness::HartreeFock< T, NDIM >::calculate_tot_coulomb_energy ( const std::vector< funcT > & phis )

References pi, and psi().

◆ calculate_tot_exchange_energy()

template<typename T , int NDIM>

double madness::HartreeFock< T, NDIM >::calculate_tot_exchange_energy ( const std::vector< funcT > & phis )

References pi, and psi().

◆ calculate_tot_ke_sp()

template<typename T , int NDIM>

double madness::HartreeFock< T, NDIM >::calculate_tot_ke_sp ( const std::vector< funcT > & phis )

References pi, and psi().

◆ calculate_tot_pe_sp()

template<typename T , int NDIM>

double madness::HartreeFock< T, NDIM >::calculate_tot_pe_sp ( const std::vector< funcT > & phis )

References pi, and psi().

◆ coord_chksum()

template<typename T , int NDIM>

double madness::HartreeFock< T, NDIM >::coord_chksum ( ) const

inline

References madness::HartreeFock< T, NDIM >::coords_sum.

◆ eigs()

template<typename T , int NDIM>

const std::vector<double>& madness::HartreeFock< T, NDIM >::eigs ( )

inline

References madness::HartreeFock< T, NDIM >::_solver.

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

◆ get_calc() [1/2]

template<typename T , int NDIM>

SCF& madness::HartreeFock< T, NDIM >::get_calc ( )

inline

References madness::HartreeFock< T, NDIM >::nemo_ptr.

◆ get_calc() [2/2]

template<typename T , int NDIM>

const SCF& madness::HartreeFock< T, NDIM >::get_calc ( ) const

inline

References madness::HartreeFock< T, NDIM >::nemo_ptr.

◆ get_coulomb_potential()

template<typename T , int NDIM>

real_function_3d madness::HartreeFock< T, NDIM >::get_coulomb_potential ( ) const

inline

return the Coulomb potential

References madness::copy(), madness::HartreeFock< T, NDIM >::coulomb, madness::Function< T, NDIM >::is_initialized(), MADNESS_ASSERT, madness::HartreeFock< T, NDIM >::nemo_ptr, madness::HartreeFock< T, NDIM >::nemos(), and madness::truncate().

◆ get_eig()

template<typename T , int NDIM>

double madness::HartreeFock< T, NDIM >::get_eig ( int indx )

inline

References madness::HartreeFock< T, NDIM >::_solver.

◆ get_nuclear_potential()

template<typename T , int NDIM>

real_function_3d madness::HartreeFock< T, NDIM >::get_nuclear_potential ( ) const

inline

return the nuclear potential

References madness::HartreeFock< T, NDIM >::nemo_ptr.

◆ get_phi()

template<typename T , int NDIM>

funcT madness::HartreeFock< T, NDIM >::get_phi ( int indx )

inline

References madness::HartreeFock< T, NDIM >::_solver.

◆ get_world()

template<typename T , int NDIM>

World& madness::HartreeFock< T, NDIM >::get_world ( )

inline

References madness::HartreeFock< T, NDIM >::world.

◆ gradient()

template<typename T , int NDIM>

Tensor<double> madness::HartreeFock< T, NDIM >::gradient ( const Tensor< double > & x )

inline

References madness::HartreeFock< T, NDIM >::nemo_ptr, and madness::HartreeFock< T, NDIM >::value().

◆ hartree_fock()

template<typename T , int NDIM>

void madness::HartreeFock< T, NDIM >::hartree_fock ( int maxits )

◆ include_coulomb()

template<typename T , int NDIM>

bool madness::HartreeFock< T, NDIM >::include_coulomb ( )

inline

References madness::HartreeFock< T, NDIM >::_bCoulomb.

◆ include_exchange()

template<typename T , int NDIM>

bool madness::HartreeFock< T, NDIM >::include_exchange ( )

inline

References madness::HartreeFock< T, NDIM >::_bExchange.

◆ iterateOutput()

template<typename T , int NDIM>

void madness::HartreeFock< T, NDIM >::iterateOutput	(	const std::vector< funcT > &	phis,
		const std::vector< double > &	eigs,
		const funcT &	rho,
		const int &	iter
	)

virtual

◆ matrix_element()

template<typename T , int NDIM>

T madness::HartreeFock< T, NDIM >::matrix_element	(	const funcT &	phii,
		const funcT &	phij
	)

inline

References madness::HartreeFock< T, NDIM >::_solver.

◆ nemo()

template<typename T , int NDIM>

real_function_3d madness::HartreeFock< T, NDIM >::nemo ( const int i ) const

inline

return nemo i, which is the regularized orbital

note that nemo() and orbital() are the same if no nuclear correlation factor is used

References MADNESS_ASSERT, and madness::HartreeFock< T, NDIM >::nemo_ptr.

◆ nemos()

template<typename T , int NDIM>

std::vector<real_function_3d> madness::HartreeFock< T, NDIM >::nemos ( ) const

inline

return nemo, which are the regularized orbitals

note that nemo() and orbital() are the same if no nuclear correlation factor is used

References MADNESS_ASSERT, and madness::HartreeFock< T, NDIM >::nemo_ptr.

Referenced by madness::HartreeFock< T, NDIM >::get_coulomb_potential().

◆ nocc()

template<typename T , int NDIM>

int madness::HartreeFock< T, NDIM >::nocc ( ) const

inline

return the number of occupied orbitals

References MADNESS_ASSERT, and madness::HartreeFock< T, NDIM >::nemo_ptr.

◆ orbital()

template<typename T , int NDIM>

real_function_3d madness::HartreeFock< T, NDIM >::orbital ( const int i ) const

inline

return full orbital i, multiplied with the nuclear correlation factor

note that nemo() and orbital() are the same if no nuclear correlation factor is used

References MADNESS_ASSERT, madness::HartreeFock< T, NDIM >::nemo_ptr, and madness::HartreeFock< T, NDIM >::orbitals_.

◆ orbital_energy()

template<typename T , int NDIM>

double madness::HartreeFock< T, NDIM >::orbital_energy ( const int i ) const

inline

return orbital energy i

References MADNESS_ASSERT, and madness::HartreeFock< T, NDIM >::nemo_ptr.

◆ orbitals()

template<typename T , int NDIM>

std::vector<real_function_3d> madness::HartreeFock< T, NDIM >::orbitals ( ) const

inline

return full orbitals, multiplied with the nuclear correlation factor

note that nemo() and orbital() are the same if no nuclear correlation factor is used

References MADNESS_ASSERT, madness::HartreeFock< T, NDIM >::nemo_ptr, and madness::HartreeFock< T, NDIM >::orbitals_.

◆ phis()

template<typename T , int NDIM>

const std::vector<funcT>& madness::HartreeFock< T, NDIM >::phis ( )

inline

References madness::HartreeFock< T, NDIM >::_solver.

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

◆ provides_gradient()

template<typename T , int NDIM>

bool madness::HartreeFock< T, NDIM >::provides_gradient ( ) const

inline

◆ R2orbital()

template<typename T , int NDIM>

real_function_3d madness::HartreeFock< T, NDIM >::R2orbital ( const int i ) const

inline

return orbital i, multiplied with the square nuclear correlation factor

note that nemo() and orbital() are the same if no nuclear correlation factor is used

References MADNESS_ASSERT, madness::HartreeFock< T, NDIM >::nemo_ptr, and madness::HartreeFock< T, NDIM >::R2orbitals_.

◆ R2orbitals()

template<typename T , int NDIM>

std::vector<real_function_3d> madness::HartreeFock< T, NDIM >::R2orbitals ( ) const

inline

return orbitals, multiplied with the square nuclear correlation factor

note that nemo() and orbital() are the same if no nuclear correlation factor is used

References MADNESS_ASSERT, madness::HartreeFock< T, NDIM >::nemo_ptr, and madness::HartreeFock< T, NDIM >::R2orbitals_.

◆ reset_orbitals()

template<typename T , int NDIM>

void madness::HartreeFock< T, NDIM >::reset_orbitals ( const MolecularOrbitals< double, 3 > & mos )

inline

References madness::MolecularOrbitals< T, NDIM >::get_eps(), madness::MolecularOrbitals< T, NDIM >::get_mos(), MADNESS_CHECK, madness::HartreeFock< T, NDIM >::nemo_ptr, madness::HartreeFock< T, NDIM >::orbitals_, and madness::HartreeFock< T, NDIM >::R2orbitals_.

Referenced by madness::HartreeFock< T, NDIM >::value().

◆ thresh()

template<typename T , int NDIM>

double madness::HartreeFock< T, NDIM >::thresh ( )

inlineprivate

References madness::HartreeFock< T, NDIM >::_thresh.

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

◆ value() [1/2]

template<typename T , int NDIM>

double madness::HartreeFock< T, NDIM >::value ( )

inline

References madness::HartreeFock< T, NDIM >::nemo_ptr.

Referenced by madness::HartreeFock< T, NDIM >::gradient().

◆ value() [2/2]

template<typename T , int NDIM>

double madness::HartreeFock< T, NDIM >::value ( const Tensor< double > & x )

inline

References madness::HartreeFock< T, NDIM >::coords_sum, madness::HartreeFock< T, NDIM >::nemo_ptr, madness::HartreeFock< T, NDIM >::reset_orbitals(), madness::Tensor< T >::reshape(), and madness::Tensor< T >::sumsq().

◆ world()

template<typename T , int NDIM>

World& madness::HartreeFock< T, NDIM >::world ( )

inlineprivate

References madness::HartreeFock< T, NDIM >::_world.

Member Data Documentation

◆ _bCoulomb

template<typename T , int NDIM>

bool madness::HartreeFock< T, NDIM >::_bCoulomb

private

Referenced by madness::HartreeFock< T, NDIM >::HartreeFock(), and madness::HartreeFock< T, NDIM >::include_coulomb().

◆ _bExchange

template<typename T , int NDIM>

bool madness::HartreeFock< T, NDIM >::_bExchange

private

Referenced by madness::HartreeFock< T, NDIM >::HartreeFock(), and madness::HartreeFock< T, NDIM >::include_exchange().

◆ _solver

template<typename T , int NDIM>

EigSolver<T,NDIM>* madness::HartreeFock< T, NDIM >::_solver

private

Referenced by madness::HartreeFock< T, NDIM >::HartreeFock(), madness::HartreeFock< T, NDIM >::eigs(), madness::HartreeFock< T, NDIM >::get_eig(), madness::HartreeFock< T, NDIM >::get_phi(), madness::HartreeFock< T, NDIM >::matrix_element(), and madness::HartreeFock< T, NDIM >::phis().

◆ _thresh

template<typename T , int NDIM>

double madness::HartreeFock< T, NDIM >::_thresh

private

Referenced by madness::HartreeFock< T, NDIM >::thresh().

◆ _V

template<typename T , int NDIM>

funcT madness::HartreeFock< T, NDIM >::_V

private

◆ _world

template<typename T , int NDIM>

World& madness::HartreeFock< T, NDIM >::_world

private

Referenced by madness::HartreeFock< T, NDIM >::world().

◆ coords_sum

template<typename T , int NDIM>

double madness::HartreeFock< T, NDIM >::coords_sum

mutableprivate

Referenced by madness::HartreeFock< T, NDIM >::coord_chksum(), and madness::HartreeFock< T, NDIM >::value().

◆ coulomb

template<typename T , int NDIM>

real_function_3d madness::HartreeFock< T, NDIM >::coulomb

mutableprivate

Referenced by madness::HartreeFock< T, NDIM >::get_coulomb_potential().

◆ nemo_ptr

template<typename T , int NDIM>

std::shared_ptr<Nemo> madness::HartreeFock< T, NDIM >::nemo_ptr

◆ orbitals_

template<typename T , int NDIM>

std::vector<real_function_3d> madness::HartreeFock< T, NDIM >::orbitals_

private

reconstructed orbitals: R * phi, where R is the nuclear correlation factor

Referenced by madness::HartreeFock< T, NDIM >::orbital(), madness::HartreeFock< T, NDIM >::orbitals(), and madness::HartreeFock< T, NDIM >::reset_orbitals().

◆ R2orbitals_

template<typename T , int NDIM>

std::vector<real_function_3d> madness::HartreeFock< T, NDIM >::R2orbitals_

private

R^2 * phi, where R is the nuclear correlation factor, corresponds to the bra space of the transformed operators

Referenced by madness::HartreeFock< T, NDIM >::R2orbital(), madness::HartreeFock< T, NDIM >::R2orbitals(), and madness::HartreeFock< T, NDIM >::reset_orbitals().

◆ world

template<typename T , int NDIM>

World& madness::HartreeFock< T, NDIM >::world

private

Referenced by madness::HartreeFock< T, NDIM >::HartreeFock(), and madness::HartreeFock< T, NDIM >::get_world().

The documentation for this class was generated from the following files:

Public Types

Public Member Functions

Public Attributes

Private Member Functions

Private Attributes

Member Typedef Documentation

◆ funcT

Constructor & Destructor Documentation

◆ HartreeFock() [1/2]

◆ ~HartreeFock()

◆ HartreeFock() [2/2]

Member Function Documentation

◆ calculate_coulomb()

◆ calculate_coulomb_energy()

◆ calculate_exchange()

◆ calculate_exchange_energy()

◆ calculate_ke_sp()

◆ calculate_pe_sp()

◆ calculate_tot_coulomb_energy()

◆ calculate_tot_exchange_energy()

◆ calculate_tot_ke_sp()

◆ calculate_tot_pe_sp()

◆ coord_chksum()

◆ eigs()

◆ get_calc() [1/2]

◆ get_calc() [2/2]

◆ get_coulomb_potential()

◆ get_eig()

◆ get_nuclear_potential()

◆ get_phi()

◆ get_world()

◆ gradient()

◆ hartree_fock()

◆ include_coulomb()

◆ include_exchange()

◆ iterateOutput()

◆ matrix_element()

◆ nemo()

◆ nemos()

◆ nocc()

◆ orbital()

◆ orbital_energy()

◆ orbitals()

◆ phis()

◆ provides_gradient()

◆ R2orbital()

◆ R2orbitals()

◆ reset_orbitals()

◆ thresh()

◆ value() [1/2]

◆ value() [2/2]

◆ world()

Member Data Documentation

◆ _bCoulomb

◆ _bExchange

◆ _solver

◆ _thresh

◆ _V

◆ _world

◆ coords_sum

◆ coulomb

◆ nemo_ptr

◆ orbitals_

◆ R2orbitals_

◆ world