#include <Hamiltonian.h>

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

	Hamiltonian (const string filename, const int psi4groupnumber)
	Constructor which loads a FCIDUMP from disk. 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 in HDF5 format. 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...

virtual	~Hamiltonian ()
	Destructor.

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...

const TwoIndex *	getTmat ()
	Get the pointer to the one-electron integrals. More...

FourIndex *	getVmat ()
	Get the pointer to the two-electron integrals. 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	writeFCIDUMP (const string fcidumpfile, const int Nelec, const int TwoS, const int TargetIrrep) const
	Write the Hamiltonian to a FCIDUMP file. More...

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

void	readfock (const string fockfile, double *fockmx, const bool printinfo) const
	Read in a FOCK file. More...

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 is different from
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 53 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 39 of file Hamiltonian.cpp.

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CheMPS2::Hamiltonian::Hamiltonian	(	const string	filename,
		const int	psi4groupnumber
	)

Constructor which loads a FCIDUMP from disk.

Parameters

filename	The filename of the FCIDUMP (which can be generated with the plugin psi4plugins/fcidump.cc and has Molpro orbital symmetries!)
psi4groupnumber	The group number according to psi4's conventions

Definition at line 65 of file Hamiltonian.cpp.

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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 in HDF5 format. 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! The option false was deprecated.
main_file	The HDF5 Hamiltonian parent filename.
file_tmat	The HDF5 Hamiltonian Tmat filename
file_vmat	The HDF5 Hamiltonian Vmat filename

Definition at line 72 of file Hamiltonian.cpp.

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 129 of file Hamiltonian.cpp.

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double CheMPS2::Hamiltonian::getEconst ( ) const

Get the constant energy.

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

Definition at line 101 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 93 of file Hamiltonian.cpp.

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int CheMPS2::Hamiltonian::getNGroup ( ) const

Get the group number.

Returns: The group number

Definition at line 95 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 97 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 110 of file Hamiltonian.cpp.

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const CheMPS2::TwoIndex * CheMPS2::Hamiltonian::getTmat ( )

Get the pointer to the one-electron integrals.

Returns: The pointer to the one-electron integrals

Definition at line 120 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 136 of file Hamiltonian.cpp.

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CheMPS2::FourIndex * CheMPS2::Hamiltonian::getVmat ( )

Get the pointer to the two-electron integrals.

Returns: The pointer to the two-electron integrals

Definition at line 146 of file Hamiltonian.cpp.

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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 199 of file Hamiltonian.cpp.

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void CheMPS2::Hamiltonian::readfock	(	const string	fockfile,
		double *	fockmx,
		const bool	printinfo
	)		const

Read in a FOCK file.

Parameters

fockfile	The FOCK file to read in
fockmx	The array to store the Fock matrix in
printinfo	Whether or not to print information regarding the read in values

Definition at line 424 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 148 of file Hamiltonian.cpp.

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

Set the constant energy.

Parameters

val	The new constant energy

Definition at line 99 of file Hamiltonian.cpp.

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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 103 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 122 of file Hamiltonian.cpp.

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void CheMPS2::Hamiltonian::writeFCIDUMP	(	const string	fcidumpfile,
		const int	Nelec,
		const int	TwoS,
		const int	TargetIrrep
	)		const

Write the Hamiltonian to a FCIDUMP file.

Parameters

fcidumpfile	The filename for the FCIDUMP file
Nelec	The number of electrons
TwoS	Two times the spin; multiplicity minus one
TargetIrrep	The target irrep (in psi4 numbering conventions)

Definition at line 538 of file Hamiltonian.cpp.

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

Public Member Functions

Detailed Description

Specific Hamiltonian information

Constructor & Destructor Documentation

Member Function Documentation