#include <DMRGSCFindices.h>

Public Member Functions
	DMRGSCFindices (const int L, const int Group, int NOCCin, int NDMRGin, int *NVIRTin)
	Constructor. More...

virtual	~DMRGSCFindices ()
	Destructor.

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

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

int	getNirreps () const
	Get the number of irreps. More...

int	getNORB (const int irrep) const
	Get the number of orbitals for an irrep. More...

int	getNOCC (const int irrep) const
	Get the number of occupied orbitals for an irrep. More...

int	getNDMRG (const int irrep) const
	Get the number of active orbitals for an irrep. More...

int	getNVIRT (const int irrep) const
	Get the number of virtual orbitals for an irrep. More...

int	getDMRGcumulative (const int irrep) const
	Get the cumulative number of active orbitals for an irrep. More...

int	getOrigNOCCstart (const int irrep) const
	Get in the original Hamiltonian index the start orbital for the occupied orbitals with a certain irrep. More...

int	getOrigNDMRGstart (const int irrep) const
	Get in the original Hamiltonian index the start orbital for the active orbitals with a certain irrep. More...

int	getOrigNVIRTstart (const int irrep) const
	Get in the original Hamiltonian index the start orbital for the virtual orbitals with a certain irrep. More...

int *	getIrrepOfEachDMRGorbital ()
	Get an array with the irreps of each DMRG orbital. More...

int	getOrbitalIrrep (const int index) const
	Get the irrep corresponding to a global orbital index. More...

int	getNOCCsum () const
	Get the total number of occupied orbitals. More...

int	getNORBmax () const
	Get the maximum NORB. More...

int	getROTparamsize () const
	Get the orbital rotation parameter space size. More...

void	Print () const
	Print my contents.

Detailed Description

DMRGSCFindices class.

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

Date: March 14, 2014

The DMRGSCFindices class contains the index conversion conventions for the CASSCF class. This class assumes that for the given molecular point group, the L orbitals are ordered in increasing irrep number: I_1 <= I_2 <= I_3 <= ... <= I_L. The integer arrays NOCC, NDMRG and NVIRT contain the number of occupied, active and virtual orbitals per point group irrep.

Definition at line 32 of file DMRGSCFindices.h.

Constructor & Destructor Documentation

CheMPS2::DMRGSCFindices::DMRGSCFindices	(	const int	L,
		const int	Group,
		int *	NOCCin,
		int *	NDMRGin,
		int *	NVIRTin
	)

Constructor.

Parameters

L	The total number of orbitals
Group	The group number, which defines the number of irreps
NOCCin	The number of occupied orbitals per irrep
NDMRGin	The number of active orbitals per irrep
NVIRTin	The number of virtual orbitals per irrep

Definition at line 31 of file DMRGSCFindices.cpp.

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Member Function Documentation

int CheMPS2::DMRGSCFindices::getDMRGcumulative ( const int irrep ) const

Get the cumulative number of active orbitals for an irrep.

Parameters

irrep The irreducible representation

Returns: The cumulative number of active orbitals in the irreps < irrep

Definition at line 106 of file DMRGSCFindices.cpp.

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int CheMPS2::DMRGSCFindices::getGroupNumber ( ) const

Get the group number.

Returns: The group number

Definition at line 94 of file DMRGSCFindices.cpp.

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int * CheMPS2::DMRGSCFindices::getIrrepOfEachDMRGorbital ( )

Get an array with the irreps of each DMRG orbital.

Returns: pointer to irrepOfEachDMRGorbital

Definition at line 114 of file DMRGSCFindices.cpp.

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int CheMPS2::DMRGSCFindices::getL ( ) const

Get the number of orbitals.

Returns: The number of orbitals

Definition at line 92 of file DMRGSCFindices.cpp.

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int CheMPS2::DMRGSCFindices::getNDMRG ( const int irrep ) const

Get the number of active orbitals for an irrep.

Parameters

irrep The irreducible representation

Returns: The number of active orbitals for irrep

Definition at line 102 of file DMRGSCFindices.cpp.

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int CheMPS2::DMRGSCFindices::getNirreps ( ) const

Get the number of irreps.

Returns: The number of irreps

Definition at line 96 of file DMRGSCFindices.cpp.

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int CheMPS2::DMRGSCFindices::getNOCC ( const int irrep ) const

Get the number of occupied orbitals for an irrep.

Parameters

irrep The irreducible representation

Returns: The number of occupied orbitals for irrep

Definition at line 100 of file DMRGSCFindices.cpp.

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int CheMPS2::DMRGSCFindices::getNOCCsum ( ) const

Get the total number of occupied orbitals.

Returns: The total number of occupied orbitals

Definition at line 118 of file DMRGSCFindices.cpp.

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int CheMPS2::DMRGSCFindices::getNORB ( const int irrep ) const

Get the number of orbitals for an irrep.

Parameters

irrep The irreducible representation

Returns: The number of orbitals for irrep

Definition at line 98 of file DMRGSCFindices.cpp.

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int CheMPS2::DMRGSCFindices::getNORBmax ( ) const

Get the maximum NORB.

Returns: The maximum NORB

Definition at line 126 of file DMRGSCFindices.cpp.

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int CheMPS2::DMRGSCFindices::getNVIRT ( const int irrep ) const

Get the number of virtual orbitals for an irrep.

Parameters

irrep The irreducible representation

Returns: The number of virtual orbitals for irrep

Definition at line 104 of file DMRGSCFindices.cpp.

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int CheMPS2::DMRGSCFindices::getOrbitalIrrep ( const int index ) const

Get the irrep corresponding to a global orbital index.

Parameters

index The global orbital index

Returns: The irrep of the corresponding orbital

Definition at line 116 of file DMRGSCFindices.cpp.

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int CheMPS2::DMRGSCFindices::getOrigNDMRGstart ( const int irrep ) const

Get in the original Hamiltonian index the start orbital for the active orbitals with a certain irrep.

Parameters

irrep The irreducible representation

Returns: The start orbital in the original Hamiltonian order for the active orbitals of irrep

Definition at line 110 of file DMRGSCFindices.cpp.

int CheMPS2::DMRGSCFindices::getOrigNOCCstart ( const int irrep ) const

Get in the original Hamiltonian index the start orbital for the occupied orbitals with a certain irrep.

Parameters

irrep The irreducible representation

Returns: The start orbital in the original Hamiltonian order for the occupied orbitals of irrep

Definition at line 108 of file DMRGSCFindices.cpp.

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int CheMPS2::DMRGSCFindices::getOrigNVIRTstart ( const int irrep ) const

Get in the original Hamiltonian index the start orbital for the virtual orbitals with a certain irrep.

Parameters

irrep The irreducible representation

Returns: The start orbital in the original Hamiltonian order for the virtual orbitals of irrep

Definition at line 112 of file DMRGSCFindices.cpp.

int CheMPS2::DMRGSCFindices::getROTparamsize ( ) const

Get the orbital rotation parameter space size.

Returns: The orbital rotation parameter space size

Definition at line 134 of file DMRGSCFindices.cpp.

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

Public Member Functions

Detailed Description

Constructor & Destructor Documentation

Member Function Documentation