MADNESS 0.10.1
Public Types | Public Member Functions | Public Attributes | Private Member Functions | Private Attributes | List of all members
madness::HartreeFock< T, NDIM > Class Template Reference

#include <hartreefock.h>

Inheritance diagram for madness::HartreeFock< T, NDIM >:
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Collaboration diagram for madness::HartreeFock< T, NDIM >:
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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
 
double get_eig (int indx)
 
real_function_3d get_nuclear_potential () const
 return the nuclear potential
 
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
 
std::vector< real_function_3d > nemos () const
 return nemo, which are the regularized orbitals
 
int nocc () const
 return the number of occupied orbitals
 
real_function_3d orbital (const int i) const
 return full orbital i, multiplied with the nuclear correlation factor
 
double orbital_energy (const int i) const
 return orbital energy i
 
std::vector< real_function_3d > orbitals () const
 return full orbitals, multiplied with the nuclear correlation factor
 
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
 
std::vector< real_function_3d > R2orbitals () const
 return orbitals, multiplied with the square nuclear correlation factor
 
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
 
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, and madness::HartreeFock< T, NDIM >::value().

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

◆ 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

Referenced by madness::HartreeFock< T, NDIM >::get_calc(), madness::HartreeFock< T, NDIM >::get_calc(), madness::HartreeFock< T, NDIM >::get_coulomb_potential(), madness::HartreeFock< T, NDIM >::get_nuclear_potential(), madness::HartreeFock< T, NDIM >::gradient(), madness::HartreeFock< T, NDIM >::nemo(), madness::HartreeFock< T, NDIM >::nemos(), madness::HartreeFock< T, NDIM >::nocc(), madness::HartreeFock< T, NDIM >::orbital(), madness::HartreeFock< T, NDIM >::orbital_energy(), madness::HartreeFock< T, NDIM >::orbitals(), madness::HartreeFock< T, NDIM >::R2orbital(), madness::HartreeFock< T, NDIM >::R2orbitals(), madness::HartreeFock< T, NDIM >::reset_orbitals(), madness::HartreeFock< T, NDIM >::value(), and madness::HartreeFock< T, NDIM >::value().

◆ 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:
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