madness::HartreeFock< T, NDIM > Class Template Reference

#include <mp2.h>

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

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

Public Types
typedef Function< T, NDIM >	funcT

Public Member Functions
	HartreeFock (World &world, std::shared_ptr< SCF > calc1)
bool	provides_gradient () const
double	value ()
double	value (const Tensor< double > &x)
Tensor< double >	gradient (const Tensor< double > &x)
double	coord_chksum () const
const SCF &	get_calc () const
SCF &	get_calc ()
real_function_3d	orbital (const int i) const
	return full orbital i, multiplied with the nuclear correlation factor More...
std::vector< real_function_3d >	orbitals () const
	return full orbitals, multiplied with the nuclear correlation factor More...
std::vector< real_function_3d >	R2orbitals () const
	return orbitals, multiplied with the square nuclear correlation factor More...
real_function_3d	R2orbital (const int i) const
	return orbital i, multiplied with the square nuclear correlation factor More...
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...
double	orbital_energy (const int i) const
	return orbital energy i More...
real_function_3d	get_coulomb_potential () const
	return the Coulomb potential More...
real_function_3d	get_nuclear_potential () const
	return the nuclear potential More...
int	nocc () const
	return the number of occupied orbitals More...
	HartreeFock (World &world, funcT V, std::vector< funcT > phis, std::vector< double > eigs, bool bCoulomb, bool bExchange, double thresh)
virtual	~HartreeFock ()
void	hartree_fock (int maxits)
funcT	calculate_coulomb (funcT psi)
funcT	calculate_exchange (funcT psi)
double	calculate_ke_sp (funcT psi)
double	calculate_pe_sp (funcT psi)
double	calculate_coulomb_energy (const std::vector< funcT > &phis, const funcT &psi)
double	calculate_exchange_energy (const std::vector< funcT > &phis, const funcT &psi)
T	matrix_element (const funcT &phii, const funcT &phij)
virtual void	iterateOutput (const std::vector< funcT > &phis, const std::vector< double > &eigs, const funcT &rho, const int &iter)
bool	include_coulomb ()
bool	include_exchange ()
double	get_eig (int indx)
funcT	get_phi (int indx)
const std::vector< double > &	eigs ()
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	calculate_tot_coulomb_energy (const std::vector< funcT > &phis)
double	calculate_tot_exchange_energy (const std::vector< funcT > &phis)
Public Member Functions inherited from madness::IEigSolverObserver< T, NDIM >
virtual void	iterateOutput (const std::vector< funcT > &phis, const std::vector< double > &eigs, const Function< double, NDIM > &rho, const int &iter, bool periodic)=0
virtual	~IEigSolverObserver ()

Public Attributes
Nemo	nemo_calc

Member Typedef Documentation

template<typename T , int NDIM>

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

Constructor & Destructor Documentation

template<typename T , int NDIM>

madness::HartreeFock< T, NDIM >::HartreeFock ( World &  world, std::shared_ptr< SCF >  calc1  )

inline

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 >::eigs(), and madness::HartreeFock< T, NDIM >::phis().

template<typename T , int NDIM>

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

virtual

Member Function Documentation

template<typename T , int NDIM>

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

(

funcT

psi

)

template<typename T , int NDIM>

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

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

template<typename T , int NDIM>

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

(

funcT

psi

)

template<typename T , int NDIM>

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

References madness::apply(), madness::FunctionDefaults< NDIM >::get_k(), madness::inner(), op(), psi(), and thresh.

template<typename T , int NDIM>

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

(

funcT

psi

)

References madness::inner().

template<typename T , int NDIM>

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

(

funcT

psi

)

References psi().

template<typename T , int NDIM>

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

(

const std::vector< funcT > &

phis

)

References pi, and psi().

template<typename T , int NDIM>

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

(

const std::vector< funcT > &

phis

)

References pi, and psi().

template<typename T , int NDIM>

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

(

const std::vector< funcT > &

phis

)

References pi, and psi().

template<typename T , int NDIM>

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

(

const std::vector< funcT > &

phis

)

References pi, and psi().

template<typename T , int NDIM>

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

inline

template<typename T , int NDIM>

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

inline

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

template<typename T , int NDIM>

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

inline

Referenced by main().

template<typename T , int NDIM>

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

inline

template<typename T , int NDIM>

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

inline

return the Coulomb potential

References madness::SCF::aocc, madness::copy(), madness::Function< T, NDIM >::is_initialized(), madness::SCF::make_coulomb_potential(), madness::SCF::make_density(), madness::HartreeFock< T, NDIM >::orbitals(), madness::SCF::param, madness::Function< T, NDIM >::scale(), and madness::CalculationParameters::spin_restricted.

template<typename T , int NDIM>

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

inline

template<typename T , int NDIM>

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

inline

return the nuclear potential

References madness::SCF::potentialmanager.

template<typename T , int NDIM>

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

inline

template<typename T , int NDIM>

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

inline

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

template<typename T , int NDIM>

void madness::HartreeFock< T, NDIM >::hartree_fock

(

int

maxits

)

template<typename T , int NDIM>

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

inline

template<typename T , int NDIM>

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

inline

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

template<typename T , int NDIM>

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

inline

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::SCF::amo, madness::SCF::param, and madness::CalculationParameters::spin_restricted.

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::SCF::amo, madness::SCF::param, and madness::CalculationParameters::spin_restricted.

template<typename T , int NDIM>

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

inline

return the number of occupied orbitals

References madness::CalculationParameters::nalpha, madness::SCF::param, and madness::CalculationParameters::spin_restricted.

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::SCF::param, and madness::CalculationParameters::spin_restricted.

template<typename T , int NDIM>

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

inline

return orbital energy i

References madness::SCF::aeps, madness::SCF::param, and madness::CalculationParameters::spin_restricted.

Referenced by madness::MP2::zeroth_order_energy().

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::SCF::param, and madness::CalculationParameters::spin_restricted.

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

template<typename T , int NDIM>

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

inline

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

template<typename T , int NDIM>

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

inline

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::SCF::param, and madness::CalculationParameters::spin_restricted.

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::SCF::param, and madness::CalculationParameters::spin_restricted.

template<typename T , int NDIM>

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

inline

References madness::Molecule::get_all_coords(), and madness::SCF::molecule.

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

template<typename T , int NDIM>

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

inline

References madness::CalculationParameters::aobasis, madness::SCF::current_energy, madness::CalculationParameters::econv, madness::Nemo::get_calc(), madness::SCF::initial_guess(), madness::SCF::load_mos(), madness::SCF::make_nuclear_potential(), madness::SCF::molecule, madness::mul(), madness::Molecule::natom(), madness::CalculationParameters::no_compute, madness::Nemo::nuclear_correlation, madness::SCF::param, madness::SCF::potentialmanager, madness::SCF::project(), madness::SCF::project_ao_basis(), madness::Nemo::R, R2, madness::CalculationParameters::restart, madness::SCF::save_mos(), madness::Molecule::set_all_coords(), madness::SCF::set_protocol(), madness::SCF::solve(), and madness::Nemo::value().

Member Data Documentation

template<typename T , int NDIM>

Nemo madness::HartreeFock< T, NDIM >::nemo_calc

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

• mp2.h
• hartreefock.h
• hartreefock.cc