#include <Problem.h>

Public Member Functions
	Problem (const Hamiltonian *Hamin, const int TwoSin, const int Nin, const int Irrepin)
	Constructor. More...

virtual	~Problem ()
	Destructor.

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

int	gSy () const
	Get the point group symmetry. More...

int	gIrrep (const int nOrb) const
	Get an orbital irrep. More...

int	gTwoS () const
	Get twice the targeted spin. More...

int	gN () const
	Get the targeted particle number. More...

int	gIrrep () const
	Get the targeted irrep. More...

double	gEconst () const
	Get the constant part of the Hamiltonian. More...

double	gMxElement (const int alpha, const int beta, const int gamma, const int delta) const
	Get a specific interaction matrix element. More...

void	setMxElement (const int alpha, const int beta, const int gamma, const int delta, const double value)
	Set the matrix elements: Note that each time you create a DMRG object, they will be overwritten with the eightfold permutation symmetric Hamiltonian again!!! More...

void	construct_mxelem ()
	Construct a table with the h-matrix elements (two-body augmented with one-body). Remember to recall this function each time you change the Hamiltonian!

bool	checkConsistency () const
	Check whether the given parameters L, N, and TwoS are not inconsistent and whether 0<=Irrep<nIrreps. A more thorough test will be done when the FCI virtual dimensions are constructed. More...

bool	gReorder () const
	Get whether the Hamiltonian orbitals are reordered for the DMRG calculation. More...

int	gf1 (const int HamOrb) const
	Get the DMRG index corresponding to a Ham index. More...

int	gf2 (const int DMRGOrb) const
	Get the Ham index corresponding to a DMRG index. More...

void	SetupReorderD2h ()
	Reorder the orbitals, so that they form irrep blocks, with order of irreps Ag B1u B3u B2g B2u B3g B1g Au. Previous reorderings are cleared.

void	SetupReorderC2v ()
	Reorder the orbitals, so that they form irrep blocks, with order of irreps A1 B1 B2 A2. Previous reorderings are cleared.

void	setup_reorder_custom (int *dmrg2ham)
	Reorder the orbitals to a custom ordering. Previous reorderings are cleared. More...

void	setup_reorder_dinfh (int *docc, const double sp_threshold=1e-5)
	Reorder the orbitals for d(infinity)h. Previous reorderings are cleared. More...

Detailed Description

Problem class.

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

Date: February 14, 2013

Setup of the problem that is fed to the DMRG class. It contains

the Hamiltonian
the targeted spin
the targeted particle number
the targeted wavefunction irrep

Definition at line 35 of file Problem.h.

Constructor & Destructor Documentation

CheMPS2::Problem::Problem	(	const Hamiltonian *	Hamin,
		const int	TwoSin,
		const int	Nin,
		const int	Irrepin
	)

Constructor.

Parameters

Hamin	Pointer to the Hamiltonian
TwoSin	Twice the targeted spin
Nin	The targeted particle number
Irrepin	The targeted irrep

Definition at line 31 of file Problem.cpp.

Here is the call graph for this function:

Member Function Documentation

bool CheMPS2::Problem::checkConsistency ( ) const

Check whether the given parameters L, N, and TwoS are not inconsistent and whether 0<=Irrep<nIrreps. A more thorough test will be done when the FCI virtual dimensions are constructed.

Returns: True if consistent, else false

Definition at line 385 of file Problem.cpp.

Here is the call graph for this function:

Here is the caller graph for this function:

double CheMPS2::Problem::gEconst ( ) const

inline

Get the constant part of the Hamiltonian.

Returns: The constant part of the Hamiltonian

Definition at line 76 of file Problem.h.

Here is the call graph for this function:

Here is the caller graph for this function:

int CheMPS2::Problem::gf1 ( const int HamOrb ) const

Get the DMRG index corresponding to a Ham index.

Parameters

HamOrb The Ham index

Returns: The DMRG index

Definition at line 347 of file Problem.cpp.

Here is the caller graph for this function:

int CheMPS2::Problem::gf2 ( const int DMRGOrb ) const

Get the Ham index corresponding to a DMRG index.

Parameters

DMRGOrb The DMRG index

Returns: The Ham index

Definition at line 348 of file Problem.cpp.

Here is the caller graph for this function:

int CheMPS2::Problem::gIrrep ( const int nOrb ) const

Get an orbital irrep.

Parameters

nOrb	The orbital index

Returns: The irrep of the orbital with index nOrb

Definition at line 336 of file Problem.cpp.

Here is the call graph for this function:

Here is the caller graph for this function:

int CheMPS2::Problem::gIrrep ( ) const

inline

Get the targeted irrep.

Returns: The targeted irrep

Definition at line 72 of file Problem.h.

Here is the caller graph for this function:

int CheMPS2::Problem::gL ( ) const

inline

Get the number of orbitals.

Returns: The number of orbitals

Definition at line 51 of file Problem.h.

Here is the caller graph for this function:

double CheMPS2::Problem::gMxElement	(	const int	alpha,
		const int	beta,
		const int	gamma,
		const int	delta
	)		const

Get a specific interaction matrix element.

Parameters

alpha	The first index (0 <= alpha < L)
beta	The second index
gamma	The third index
delta	The fourth index

Returns: $h_{\alpha \beta ; \gamma \delta} = \left(\alpha \beta \mid V \mid \gamma \delta \right) + \frac{1}{N-1} \left( \left( \alpha \mid T \mid \gamma \right) \delta_{\beta \delta} + \delta_{\alpha \gamma} \left( \beta \mid T \mid \delta \right) \right)$

Definition at line 350 of file Problem.cpp.

Here is the caller graph for this function:

int CheMPS2::Problem::gN ( ) const

inline

Get the targeted particle number.

Returns: The targeted particle number

Definition at line 68 of file Problem.h.

Here is the caller graph for this function:

bool CheMPS2::Problem::gReorder ( ) const

Get whether the Hamiltonian orbitals are reordered for the DMRG calculation.

Returns: Whether the Hamiltonian orbitals are reordered

Definition at line 346 of file Problem.cpp.

Here is the caller graph for this function:

int CheMPS2::Problem::gSy ( ) const

inline

Get the point group symmetry.

Returns: The point group symmetry

Definition at line 55 of file Problem.h.

Here is the call graph for this function:

Here is the caller graph for this function:

int CheMPS2::Problem::gTwoS ( ) const

inline

Get twice the targeted spin.

Returns: Twice the targeted spin

Definition at line 64 of file Problem.h.

Here is the caller graph for this function:

void CheMPS2::Problem::setMxElement	(	const int	alpha,
		const int	beta,
		const int	gamma,
		const int	delta,
		const double	value
	)

Set the matrix elements: Note that each time you create a DMRG object, they will be overwritten with the eightfold permutation symmetric Hamiltonian again!!!

Parameters

alpha	The first index (0 <= alpha < L)
beta	The second index
gamma	The third index
delta	The fourth index
value	The value to set the matrix element to

Definition at line 356 of file Problem.cpp.

Here is the caller graph for this function:

void CheMPS2::Problem::setup_reorder_custom ( int * dmrg2ham )

Reorder the orbitals to a custom ordering. Previous reorderings are cleared.

Parameters

dmrg2ham Array which contains the reordering: dmrg2ham[ dmrg_lattice_site ] = hamiltonian_index.

Definition at line 150 of file Problem.cpp.

Here is the call graph for this function:

Here is the caller graph for this function:

void CheMPS2::Problem::setup_reorder_dinfh	(	int *	docc,
		const double	sp_threshold = `1e-5`
	)

Reorder the orbitals for d(infinity)h. Previous reorderings are cleared.

Parameters

docc	Array which contains for each irrep the number of doubly occupied orbitals
sp_threshold	Threshold to detect Delta_g and Delta_u partners based on single-particle energies

Definition at line 177 of file Problem.cpp.

Here is the call graph for this function:

Here is the caller graph for this function:

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

Public Member Functions

Detailed Description

Constructor & Destructor Documentation

Member Function Documentation