#include <Hamiltonian.h>

Collaboration diagram for CheMPS2::Hamiltonian:

Public Member Functions
	Hamiltonian (const int Norbitals, const int nGroup, const int *OrbIrreps)
	Constructor. More...

	Hamiltonian (const string file_psi4text)
	Constructor which loads a Psi4 text dump of the Hamiltonian from disk. A Psi4 text dump can be generated with the plugin psi4plugins/mointegrals.cc_PRINT. More...

	Hamiltonian (const bool fileh5, const string main_file=HAMILTONIAN_ParentStorageName, const string file_tmat=HAMILTONIAN_TmatStorageName, const string file_vmat=HAMILTONIAN_VmatStorageName)
	Constructor which loads a Hamiltonian from disk which was previously saved as a Psi4 text dump or in HDF5 format. A Psi4 text dump can be generated with the plugin psi4plugins/mointegrals.cc_PRINT. An HDF5 dump can be generated with the plugin psi4plugins/mointegrals.cc_SAVEHAM; or by (1) creating a Hamiltonian with one of the other constructors, (2) filling it with setEconst(), setTmat() and setVmat(), and (3) calling save(). More...

	Hamiltonian (const Hamiltonian &)

	Hamiltonian (Hamiltonian &&)=default

Hamiltonian &	operator= (const Hamiltonian &)

Hamiltonian &	operator= (Hamiltonian &&)=default

virtual	~Hamiltonian ()=default
	Destructor. More...

int	getL () const
	Get the number of orbitals. More...

int	getNGroup () const
	Get the group number. More...

int	getOrbitalIrrep (const int nOrb) const
	Get an orbital irrep number. More...

void	setEconst (const double val)
	Set the constant energy. More...

void	setTmat (const int index1, const int index2, const double val)
	Set a Tmat element. More...

void	setVmat (const int index1, const int index2, const int index3, const int index4, const double val)
	Set a Vmat element. More...

void	addToVmat (const int index1, const int index2, const int index3, const int index4, const double val)
	Add to Vmat element. More...

double	getEconst () const
	Get the constant energy. More...

double	getTmat (const int index1, const int index2) const
	Get a Tmat element. More...

double	getVmat (const int index1, const int index2, const int index3, const int index4) const
	Get a Vmat element. More...

void	save (const string file_parent=HAMILTONIAN_ParentStorageName, const string file_tmat=HAMILTONIAN_TmatStorageName, const string file_vmat=HAMILTONIAN_VmatStorageName) const
	Save the Hamiltonian. More...

void	read (const string file_parent=HAMILTONIAN_ParentStorageName, const string file_tmat=HAMILTONIAN_TmatStorageName, const string file_vmat=HAMILTONIAN_VmatStorageName)
	Load the Hamiltonian. More...

void	save2 (const string filename) const

void	read2 (const string filename)

void	setNe (int)

int	getNe () const

void	debugcheck () const
	Debug check certain elements and sums. More...

void	reset ()
	set everything to zero More...

Static Public Member Functions
static Hamiltonian	CreateFromH5 (const string filename)

Private Member Functions
void	CreateAndFillFromH5 (const string file_parent, const string file_tmat, const string file_vmat)

void	CreateAndFillFromPsi4dump (const string filename)

Private Attributes
int	L

int	Ne

Irreps	SymmInfo

std::unique_ptr< int[]>	orb2irrep

std::unique_ptr< int[]>	irrep2num_orb

std::unique_ptr< int[]>	orb2indexSy

std::unique_ptr< TwoIndex >	Tmat

std::unique_ptr< FourIndex >	Vmat

double	Econst

Friends
class	simanneal::OptIndex

Detailed Description

Hamiltonian class.

Author: Sebastian Wouters sebas.nosp@m.tian.nosp@m.woute.nosp@m.rs@g.nosp@m.mail..nosp@m.com

Date: February 8, 2013

Container class for the Hamiltonian matrix elements.

Specific Hamiltonian information

Class containing all Hamiltonian information:

L: the number of orbitals
groupNumber (in SymmInfo): the number of the Abelian point group symmetry with real-valued character table (see Irreps.h)
orb2irrep: array with the irrep number for each orbital
Econst: nuclear repulsion energy; or any constant part of the energy not contained in the 1- or 2-particle matrix elements
Tmat: 1-particle matrix elements; Tmat \(_{a,b}\) = 0 if \(I_a\) is different from \(I_b\)
Vmat: 2-particle matrix elements; Vmat \(_{a,b,c,d}\) = 0 if \(I_a \otimes I_b\) is not equal to \(I_c \otimes I_d\); the matrix elements are not antisymmetrized and are stored with the convention that both (a & c) and (b & d) have the same spatial variable for the nuclear repulsion integral (physics notation).

The targeted spin, particle number and point group symmetry are not defined here. For convenience, the second quantized formulation of the Hamiltonian is given here:
\( \hat{H} = E_{const} + \sum\limits_{ij\sigma} T_{ij} \delta_{I_i,I_j} \hat{a}_{i \sigma}^{\dagger} \hat{a}_{j \sigma} + \frac{1}{2} \sum\limits_{ijkl\sigma\tau} V_{ijkl} \delta_{I_i \otimes I_j \otimes I_k \otimes I_l, I_{trivial}} \hat{a}_{i \sigma}^{\dagger} \hat{a}_{j \tau}^{\dagger} \hat{a}_{l \tau} \hat{a}_{k \sigma} \)
where the latin letters denote site-indices and the greek letters spin projections. This Hamiltonian preserves spin, spin projection, particle number, and Abelian point group symmetry (if its character table is real at least).

Definition at line 56 of file Hamiltonian.h.

Constructor & Destructor Documentation

CheMPS2::Hamiltonian::Hamiltonian	(	const int	Norbitals,
		const int	nGroup,
		const int *	OrbIrreps
	)

Constructor.

Parameters

Norbitals	The number of orbitals (L)
nGroup	The group number
OrbIrreps	Pointer to array containing the orbital irreps

Definition at line 38 of file Hamiltonian.cpp.

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CheMPS2::Hamiltonian::Hamiltonian ( const string file_psi4text )

Constructor which loads a Psi4 text dump of the Hamiltonian from disk. A Psi4 text dump can be generated with the plugin psi4plugins/mointegrals.cc_PRINT.

Parameters

file_psi4text The filename of the Psi4 text dump of the Hamiltonian

Definition at line 106 of file Hamiltonian.cpp.

CheMPS2::Hamiltonian::Hamiltonian	(	const bool	fileh5,
		const string	main_file = `HAMILTONIAN_ParentStorageName`,
		const string	file_tmat = `HAMILTONIAN_TmatStorageName`,
		const string	file_vmat = `HAMILTONIAN_VmatStorageName`
	)

Constructor which loads a Hamiltonian from disk which was previously saved as a Psi4 text dump or in HDF5 format. A Psi4 text dump can be generated with the plugin psi4plugins/mointegrals.cc_PRINT. An HDF5 dump can be generated with the plugin psi4plugins/mointegrals.cc_SAVEHAM; or by (1) creating a Hamiltonian with one of the other constructors, (2) filling it with setEconst(), setTmat() and setVmat(), and (3) calling save().

Parameters

fileh5	If true, attempt to load a Hamiltonian in HDF5 format. All three filenames should be set then! If false, attempt to load a Hamiltonian which was previously saved as a Psi4 text dump. Only the first filename should be set then!
main_file	If fileh5, the HDF5 Hamiltonian parent filename. If not fileh5, the filename of the Psi4 text dump of the Hamiltonian.
file_tmat	The HDF5 Hamiltonian Tmat filename
file_vmat	The HDF5 Hamiltonian Vmat filename

Definition at line 112 of file Hamiltonian.cpp.

CheMPS2::Hamiltonian::Hamiltonian ( const Hamiltonian & orig )

Definition at line 64 of file Hamiltonian.cpp.

CheMPS2::Hamiltonian::Hamiltonian ( Hamiltonian && )

default

virtual CheMPS2::Hamiltonian::~Hamiltonian ( )

virtualdefault

Destructor.

Member Function Documentation

void CheMPS2::Hamiltonian::addToVmat	(	const int	index1,
		const int	index2,
		const int	index3,
		const int	index4,
		const double	val
	)

Add to Vmat element.

Parameters

index1	The first index
index2	The second index
index3	The third index
index4	The fourth index
val	The value which should be added

Definition at line 170 of file Hamiltonian.cpp.

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void CheMPS2::Hamiltonian::CreateAndFillFromH5	(	const string	file_parent,
		const string	file_tmat,
		const string	file_vmat
	)

private

Definition at line 287 of file Hamiltonian.cpp.

void CheMPS2::Hamiltonian::CreateAndFillFromPsi4dump ( const string filename )

private

Definition at line 341 of file Hamiltonian.cpp.

CheMPS2::Hamiltonian CheMPS2::Hamiltonian::CreateFromH5 ( const string filename )

static

Definition at line 631 of file Hamiltonian.cpp.

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void CheMPS2::Hamiltonian::debugcheck ( ) const

Debug check certain elements and sums.

Definition at line 472 of file Hamiltonian.cpp.

double CheMPS2::Hamiltonian::getEconst ( ) const

Get the constant energy.

Returns: The constant part of the Hamiltonian (nuclear repulsion & condensed orbitals)

Definition at line 144 of file Hamiltonian.cpp.

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int CheMPS2::Hamiltonian::getL ( ) const

Get the number of orbitals.

Returns: The number of orbitals

Definition at line 136 of file Hamiltonian.cpp.

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int CheMPS2::Hamiltonian::getNe ( ) const

Definition at line 511 of file Hamiltonian.cpp.

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int CheMPS2::Hamiltonian::getNGroup ( ) const

Get the group number.

Returns: The group number

Definition at line 138 of file Hamiltonian.cpp.

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int CheMPS2::Hamiltonian::getOrbitalIrrep ( const int nOrb ) const

Get an orbital irrep number.

Parameters

nOrb	The orbital number

Returns: The irrep of orbital nOrb

Definition at line 140 of file Hamiltonian.cpp.

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double CheMPS2::Hamiltonian::getTmat	(	const int	index1,
		const int	index2
	)		const

Get a Tmat element.

Parameters

index1	The first index
index2	The second index

Returns: \(T_{index1,index2}\)

Definition at line 153 of file Hamiltonian.cpp.

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double CheMPS2::Hamiltonian::getVmat	(	const int	index1,
		const int	index2,
		const int	index3,
		const int	index4
	)		const

Get a Vmat element.

Parameters

index1	The first index
index2	The second index
index3	The third index
index4	The fourth index

Returns: \(V_{index1,index2,index3,index4}\)

Definition at line 177 of file Hamiltonian.cpp.

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CheMPS2::Hamiltonian & CheMPS2::Hamiltonian::operator= ( const Hamiltonian & orig )

Definition at line 84 of file Hamiltonian.cpp.

Hamiltonian& CheMPS2::Hamiltonian::operator= ( Hamiltonian && )

default

void CheMPS2::Hamiltonian::read	(	const string	file_parent = `HAMILTONIAN_ParentStorageName`,
		const string	file_tmat = `HAMILTONIAN_TmatStorageName`,
		const string	file_vmat = `HAMILTONIAN_VmatStorageName`
	)

Load the Hamiltonian.

Parameters

file_parent	The HDF5 Hamiltonian parent filename
file_tmat	The HDF5 Hamiltonian Tmat filename
file_vmat	The HDF5 Hamiltonian Vmat filename

Definition at line 238 of file Hamiltonian.cpp.

void CheMPS2::Hamiltonian::read2 ( const string filename )

Definition at line 572 of file Hamiltonian.cpp.

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void CheMPS2::Hamiltonian::reset ( )

set everything to zero

Definition at line 669 of file Hamiltonian.cpp.

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void CheMPS2::Hamiltonian::save	(	const string	file_parent = `HAMILTONIAN_ParentStorageName`,
		const string	file_tmat = `HAMILTONIAN_TmatStorageName`,
		const string	file_vmat = `HAMILTONIAN_VmatStorageName`
	)		const

Save the Hamiltonian.

Parameters

file_parent	The HDF5 Hamiltonian parent filename
file_tmat	The HDF5 Hamiltonian Tmat filename
file_vmat	The HDF5 Hamiltonian Vmat filename

Definition at line 187 of file Hamiltonian.cpp.

void CheMPS2::Hamiltonian::save2 ( const string filename ) const

Definition at line 516 of file Hamiltonian.cpp.

void CheMPS2::Hamiltonian::setEconst ( const double val )

Set the constant energy.

Parameters

val	The new constant energy

Definition at line 142 of file Hamiltonian.cpp.

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void CheMPS2::Hamiltonian::setNe ( int ne )

Definition at line 625 of file Hamiltonian.cpp.

void CheMPS2::Hamiltonian::setTmat	(	const int	index1,
		const int	index2,
		const double	val
	)

Set a Tmat element.

Parameters

index1	The first index
index2	The second index
val	The new Tmat element

Definition at line 146 of file Hamiltonian.cpp.

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void CheMPS2::Hamiltonian::setVmat	(	const int	index1,
		const int	index2,
		const int	index3,
		const int	index4,
		const double	val
	)

Set a Vmat element.

Parameters

index1	The first index
index2	The second index
index3	The third index
index4	The fourth index
val	The new Vmat element

Definition at line 163 of file Hamiltonian.cpp.

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Friends And Related Function Documentation

friend class simanneal::OptIndex

friend

Definition at line 58 of file Hamiltonian.h.

Member Data Documentation

double CheMPS2::Hamiltonian::Econst

private

Definition at line 202 of file Hamiltonian.h.

std::unique_ptr<int []> CheMPS2::Hamiltonian::irrep2num_orb

private

Definition at line 190 of file Hamiltonian.h.

int CheMPS2::Hamiltonian::L

private

Definition at line 178 of file Hamiltonian.h.

int CheMPS2::Hamiltonian::Ne

private

Definition at line 181 of file Hamiltonian.h.

std::unique_ptr<int []> CheMPS2::Hamiltonian::orb2indexSy

private

Definition at line 193 of file Hamiltonian.h.

std::unique_ptr<int []> CheMPS2::Hamiltonian::orb2irrep

private

Definition at line 187 of file Hamiltonian.h.

Irreps CheMPS2::Hamiltonian::SymmInfo

private

Definition at line 184 of file Hamiltonian.h.

std::unique_ptr<TwoIndex> CheMPS2::Hamiltonian::Tmat

private

Definition at line 196 of file Hamiltonian.h.

std::unique_ptr<FourIndex> CheMPS2::Hamiltonian::Vmat

private

Definition at line 199 of file Hamiltonian.h.

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

extern/include/Hamiltonian.h
extern/Hamiltonian.cpp

Public Member Functions

Static Public Member Functions

Private Member Functions

Private Attributes

Friends

Detailed Description

Specific Hamiltonian information

Constructor & Destructor Documentation

Member Function Documentation

Friends And Related Function Documentation

Member Data Documentation