doci::Molecule Class Reference

#include <Molecule.h>

Inheritance diagram for doci::Molecule:

Public Member Functions
virtual	~Molecule ()=default
virtual Molecule *	clone () const =0
virtual Molecule *	move ()=0
virtual double	getT (int, int) const =0
virtual double	getV (int, int, int, int) const =0
virtual double	get_nucl_rep () const
virtual unsigned int	get_n_sp () const
virtual unsigned int	get_n_electrons () const
virtual	~Molecule ()=default
virtual Molecule *	clone () const =0
virtual Molecule *	move ()=0
virtual double	getT (int, int) const =0
virtual double	getV (int, int, int, int) const =0
virtual double	get_nucl_rep () const
virtual unsigned int	get_n_sp () const
virtual unsigned int	get_n_electrons () const

Protected Attributes
unsigned int	n_electrons
	number of electrons More...
double	nucl_rep
	nuclear repulsion (const part to add to the energy) More...
unsigned int	n_sp
	the size of the single particles space (without spin) More...

Detailed Description

This class is the inferface for all integrals classes. It's pure virtual.

Definition at line 15 of file Molecule.h.

Constructor & Destructor Documentation

virtual doci::Molecule::~Molecule ( )

virtualdefault

virtual doci::Molecule::~Molecule ( )

virtualdefault

Member Function Documentation

virtual Molecule* doci::Molecule::clone ( ) const

pure virtual

Implemented in doci::PSI_C1_Molecule, doci::PSI_C1_Molecule, doci::Sym_Molecule, and doci::Sym_Molecule.

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virtual Molecule* doci::Molecule::clone ( ) const

pure virtual

Implemented in doci::PSI_C1_Molecule, doci::PSI_C1_Molecule, doci::Sym_Molecule, and doci::Sym_Molecule.

unsigned int Molecule::get_n_electrons ( ) const

virtual

Returns

number of electrons

Reimplemented in doci::Sym_Molecule, and doci::Sym_Molecule.

Definition at line 32 of file Molecule.cpp.

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virtual unsigned int doci::Molecule::get_n_electrons ( ) const

virtual

Reimplemented in doci::Sym_Molecule, and doci::Sym_Molecule.

unsigned int Molecule::get_n_sp ( ) const

virtual

Returns

size of the single particle basis (without spin)

Reimplemented in doci::Sym_Molecule, and doci::Sym_Molecule.

Definition at line 24 of file Molecule.cpp.

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virtual unsigned int doci::Molecule::get_n_sp ( ) const

virtual

Reimplemented in doci::Sym_Molecule, and doci::Sym_Molecule.

double Molecule::get_nucl_rep ( ) const

virtual

Returns

the nuclear replusion energy

Reimplemented in doci::Sym_Molecule, and doci::Sym_Molecule.

Definition at line 16 of file Molecule.cpp.

virtual double doci::Molecule::get_nucl_rep ( ) const

virtual

Reimplemented in doci::Sym_Molecule, and doci::Sym_Molecule.

virtual double doci::Molecule::getT ( int  , int    ) const

pure virtual

Implemented in doci::PSI_C1_Molecule, doci::PSI_C1_Molecule, doci::Sym_Molecule, and doci::Sym_Molecule.

virtual double doci::Molecule::getT ( int  , int    ) const

pure virtual

Implemented in doci::PSI_C1_Molecule, doci::PSI_C1_Molecule, doci::Sym_Molecule, and doci::Sym_Molecule.

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virtual double doci::Molecule::getV ( int  , int  , int  , int    ) const

pure virtual

Implemented in doci::PSI_C1_Molecule, doci::PSI_C1_Molecule, doci::Sym_Molecule, and doci::Sym_Molecule.

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virtual double doci::Molecule::getV ( int  , int  , int  , int    ) const

pure virtual

Implemented in doci::PSI_C1_Molecule, doci::PSI_C1_Molecule, doci::Sym_Molecule, and doci::Sym_Molecule.

virtual Molecule* doci::Molecule::move ( )

pure virtual

Implemented in doci::PSI_C1_Molecule, doci::PSI_C1_Molecule, doci::Sym_Molecule, and doci::Sym_Molecule.

virtual Molecule* doci::Molecule::move ( )

pure virtual

Implemented in doci::PSI_C1_Molecule, doci::PSI_C1_Molecule, doci::Sym_Molecule, and doci::Sym_Molecule.

Member Data Documentation

unsigned int doci::Molecule::n_electrons

protected

number of electrons

Definition at line 38 of file Molecule.h.

unsigned int doci::Molecule::n_sp

protected

the size of the single particles space (without spin)

Definition at line 44 of file Molecule.h.

double doci::Molecule::nucl_rep

protected

nuclear repulsion (const part to add to the energy)

Definition at line 41 of file Molecule.h.

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

• DOCI-Exact/include/Molecule.h
• DOCI-Exact/Molecule.cpp