#include <Molecule.h>

Inheritance diagram for doci::PSI_C1_Molecule:

Collaboration diagram for doci::PSI_C1_Molecule:

Public Member Functions
	PSI_C1_Molecule (std::string)

	PSI_C1_Molecule (const PSI_C1_Molecule &)

	PSI_C1_Molecule (PSI_C1_Molecule &&)

PSI_C1_Molecule &	operator= (const PSI_C1_Molecule &)

PSI_C1_Molecule &	operator= (PSI_C1_Molecule &&)

PSI_C1_Molecule *	clone () const

PSI_C1_Molecule *	move ()

double	getT (int, int) const

double	getV (int, int, int, int) const

void	Print () const

double	HF_Energy () const

	PSI_C1_Molecule (std::string)

	PSI_C1_Molecule (const PSI_C1_Molecule &)

	PSI_C1_Molecule (PSI_C1_Molecule &&)

PSI_C1_Molecule &	operator= (const PSI_C1_Molecule &)

PSI_C1_Molecule &	operator= (PSI_C1_Molecule &&)

PSI_C1_Molecule *	clone () const

PSI_C1_Molecule *	move ()

double	getT (int, int) const

double	getV (int, int, int, int) const

void	Print () const

double	HF_Energy () const

Public Member Functions inherited from doci::Molecule
virtual	~Molecule ()=default

virtual double	get_nucl_rep () const

virtual unsigned int	get_n_sp () const

virtual unsigned int	get_n_electrons () const

virtual	~Molecule ()=default

virtual double	get_nucl_rep () const

virtual unsigned int	get_n_sp () const

virtual unsigned int	get_n_electrons () const

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

We will store the matrix elements generated by our PSI4 plugin in this this class. We don't use any symmetry (aka, C1 symmetry). It needs nice orthonormal matrix elements. Currently, we supply them from a HDF5 file. We use a RHF basis as starting point but you can do anything.

Definition at line 55 of file Molecule.h.

Constructor & Destructor Documentation

PSI_C1_Molecule::PSI_C1_Molecule ( std::string filename )

Constructor. This reads a HDF5 file with the integrals. It expects following file format: /integrals/OEI => array with One electron integrals /integrals/TEI => array with Two electron integrals /integrals should have following attributes:

nelectrons => number of electrons
nuclear_repulsion_energy => nuclear repulsion energy
sp_dim => size of the single particles basis
Parameters

filename the HDF5 file to read the OEI and TEI from

Definition at line 50 of file Molecule.cpp.

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PSI_C1_Molecule::PSI_C1_Molecule ( const PSI_C1_Molecule & orig )

Copy constructor

Definition at line 124 of file Molecule.cpp.

PSI_C1_Molecule::PSI_C1_Molecule ( PSI_C1_Molecule && orig )

Move constructor

Definition at line 137 of file Molecule.cpp.

doci::PSI_C1_Molecule::PSI_C1_Molecule ( std::string )

doci::PSI_C1_Molecule::PSI_C1_Molecule ( const PSI_C1_Molecule & )

doci::PSI_C1_Molecule::PSI_C1_Molecule ( PSI_C1_Molecule && )

Member Function Documentation

PSI_C1_Molecule * PSI_C1_Molecule::clone ( ) const

virtual

Clone the current object. Needed because the base class is pure virtual and thus has no copy constructor.

Returns: a clone of this object

Implements doci::Molecule.

Definition at line 177 of file Molecule.cpp.

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PSI_C1_Molecule* doci::PSI_C1_Molecule::clone ( ) const

virtual

Implements doci::Molecule.

double PSI_C1_Molecule::getT	(	int	a,
		int	b
	)		const

virtual

Get the matrix element \(<a|\hat T|b>\) where T is the one body operator

Parameters

a	the first sp index
b	the second sp index

Returns: \(<a|\hat T|b>\)

Implements doci::Molecule.

Definition at line 194 of file Molecule.cpp.

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double doci::PSI_C1_Molecule::getT	(	int	,
		int
	)		const

virtual

Implements doci::Molecule.

double PSI_C1_Molecule::getV	(	int	a,
		int	b,
		int	c,
		int	d
	)		const

virtual

Get the matrix element \(<ab|\hat V|cd>\) where V is the two body operator

Parameters

a	the first sp index
b	the second sp index
c	the thirth sp index
d	the fourth sp index

Returns: \(<ab|\hat V|cd>\)

Implements doci::Molecule.

Definition at line 210 of file Molecule.cpp.

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double doci::PSI_C1_Molecule::getV	(	int	,
		int	,
		int	,
		int
	)		const

virtual

Implements doci::Molecule.

double PSI_C1_Molecule::HF_Energy ( ) const

This will calculate the (restricted) Hartree-Fock energy.

Warning: This will only work if the molecular orbitals are sorted according to energy! Not if they are sorted according to irrep (as PSI does by default).