doci::Sym_Molecule Class Reference

#include <SymMolecule.h>

Inheritance diagram for doci::Sym_Molecule:

Collaboration diagram for doci::Sym_Molecule:

Public Member Functions
	Sym_Molecule (std::string filename)
	Sym_Molecule (const Sym_Molecule &)
virtual	~Sym_Molecule ()
Sym_Molecule *	clone () const
Sym_Molecule *	move ()
double	getT (int, int) const
double	getV (int, int, int, int) const
double	HF_Energy () const
double	get_nucl_rep () const
unsigned int	get_n_sp () const
unsigned int	get_n_electrons () const
CheMPS2::Hamiltonian &	getHamObject () const
CheMPS2::Hamiltonian &	getHamObject ()
	Sym_Molecule (std::string filename)
	Sym_Molecule (const Sym_Molecule &)
virtual	~Sym_Molecule ()
Sym_Molecule *	clone () const
Sym_Molecule *	move ()
double	getT (int, int) const
double	getV (int, int, int, int) const
double	HF_Energy () const
double	get_nucl_rep () const
unsigned int	get_n_sp () const
unsigned int	get_n_electrons () const
CheMPS2::Hamiltonian &	getHamObject () const
CheMPS2::Hamiltonian &	getHamObject ()
Public Member Functions inherited from doci::Molecule
virtual	~Molecule ()=default
virtual	~Molecule ()=default

Additional Inherited Members
Protected Attributes inherited from doci::Molecule
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

Molecular orbital matrix elements, with point group symmetry (per irrep) Comes from CheMPS2 -> CIFLOW To generate input for this class, have a look at https://github.com/SebWouters/CheMPS2/blob/master/mointegrals/mointegrals.cc_PRINT

Definition at line 19 of file SymMolecule.h.

Constructor & Destructor Documentation

doci::Sym_Molecule::Sym_Molecule

(

std::string

filename

)

Definition at line 8 of file SymMolecule.cpp.

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doci::Sym_Molecule::Sym_Molecule

(

const Sym_Molecule &

orig

)

Definition at line 13 of file SymMolecule.cpp.

doci::Sym_Molecule::~Sym_Molecule ( )

virtualdefault

doci::Sym_Molecule::Sym_Molecule

(

std::string

filename

)

doci::Sym_Molecule::Sym_Molecule

(

const Sym_Molecule &

)

virtual doci::Sym_Molecule::~Sym_Molecule ( )

virtual

Member Function Documentation

doci::Sym_Molecule * doci::Sym_Molecule::clone ( ) const

virtual

Implements doci::Molecule.

Definition at line 22 of file SymMolecule.cpp.

Sym_Molecule* doci::Sym_Molecule::clone ( ) const

virtual

Implements doci::Molecule.

unsigned int doci::Sym_Molecule::get_n_electrons ( ) const

virtual

Returns

number of electrons

Reimplemented from doci::Molecule.

unsigned int doci::Sym_Molecule::get_n_electrons ( ) const

virtual

Returns

number of electrons

Reimplemented from doci::Molecule.

Definition at line 58 of file SymMolecule.cpp.

unsigned int doci::Sym_Molecule::get_n_sp ( ) const

virtual

Returns

size of the single particle basis (without spin)

Reimplemented from doci::Molecule.

unsigned int doci::Sym_Molecule::get_n_sp ( ) const

virtual

Returns

size of the single particle basis (without spin)

Reimplemented from doci::Molecule.

Definition at line 53 of file SymMolecule.cpp.

double doci::Sym_Molecule::get_nucl_rep ( ) const

virtual

Returns

the nuclear replusion energy

Reimplemented from doci::Molecule.

double doci::Sym_Molecule::get_nucl_rep ( ) const

virtual

Returns

the nuclear replusion energy

Reimplemented from doci::Molecule.

Definition at line 48 of file SymMolecule.cpp.

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CheMPS2::Hamiltonian & doci::Sym_Molecule::getHamObject

(

)

const

Access operator to the actual Hamiltonian object

Returns

the Hamiltonian object

Definition at line 67 of file SymMolecule.cpp.

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CheMPS2::Hamiltonian& doci::Sym_Molecule::getHamObject

(

)

const

CheMPS2::Hamiltonian& doci::Sym_Molecule::getHamObject

(

)

CheMPS2::Hamiltonian & doci::Sym_Molecule::getHamObject

(

)

Definition at line 72 of file SymMolecule.cpp.

double doci::Sym_Molecule::getT ( int  a, int  b  ) const

virtual

Implements doci::Molecule.

Definition at line 32 of file SymMolecule.cpp.

double doci::Sym_Molecule::getT ( int  , int    ) const

virtual

Implements doci::Molecule.

double doci::Sym_Molecule::getV ( int  a, int  b, int  c, int  d  ) const

virtual

Implements doci::Molecule.

Definition at line 37 of file SymMolecule.cpp.

double doci::Sym_Molecule::getV ( int  , int  , int  , int    ) const

virtual

Implements doci::Molecule.

double doci::Sym_Molecule::HF_Energy

(

)

const

Definition at line 42 of file SymMolecule.cpp.

double doci::Sym_Molecule::HF_Energy

(

)

const

Sym_Molecule* doci::Sym_Molecule::move ( )

virtual

Implements doci::Molecule.

doci::Sym_Molecule * doci::Sym_Molecule::move ( )

virtual

Implements doci::Molecule.

Definition at line 27 of file SymMolecule.cpp.

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

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