#include <DMRGSCFwtilde.h>

Public Member Functions
	DMRGSCFwtilde (DMRGSCFindices *iHandler_in)
	Constructor. More...

virtual	~DMRGSCFwtilde ()
	Destructor.

void	clear ()
	Clear.

void	set (const int irrep_pq, const int irrep_rs, const int p, const int q, const int r, const int s, const double val)
	Set an element of w_tilde_pqrs. More...

double	get (const int irrep_pq, const int irrep_rs, const int p, const int q, const int r, const int s) const
	Get an element of w_tilde_pqrs. More...

double *	getBlock (const int irrep_pq, const int irrep_rs, const int p, const int r)
	Get the (pr) subblock of w_tilde_pqrs, which is stored as w_tilde[ I_pq ][ I_rs ][ p + ( Nocc[I_pq] + Ndmrg[I_pq] ) * r ][ q + Ntotal[I_pq] * s ]. More...

Detailed Description

DMRGSCF w_tilde class.

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

Date: January 26, 2015

Container class for the tensor $\tilde{w}_{pqrs}$ . The definition and context can be found in CASSCF.h. For convenience, I repeat the definition of $\tilde{w}_{pqrs}$ here (remember that $I_p = I_q$ and $I_r = I_s$ ):

$\begin{eqnarray*} (p,r) & \in & (occ,occ) : \tilde{w}_{pqrs} \\ & = & 4 \delta_{pr}^{occ} \left[ h_{qs} + Q^{occ}_{qs} + Q^{act}_{qs} \right] \\ & + & 4 \left[ 4 (qp | sr) - ( qs | pr ) - ( qr | sp ) \right] \\ (p,r) & \in & (act,act) : \tilde{w}_{pqrs} = 2 \Gamma^{1,act}_{rp} \left[ h_{qs} + Q^{occ}_{qs} \right] \\ & + & 2 \sum\limits_{\alpha\beta \in act} \left[ \Gamma^{2A,act}_{r \alpha p \beta} (qs | \alpha \beta ) + \left( \Gamma^{2A,act}_{r \alpha \beta p} + \Gamma^{2A,act}_{r p \beta \alpha} \right) (q \alpha | s \beta ) \right] \\ (p,r) & \in & (act,occ) : \tilde{w}_{pqrs} \\ & = & 2 \sum\limits_{\alpha \in act} \Gamma^{1,act}_{\alpha p} \left[ 4 (q \alpha | s r) - (qs | \alpha r) - (qr | s \alpha) \right] \\ (p,r) & \in & (occ,act) : \tilde{w}_{pqrs} \\ & = & 2 \sum\limits_{\beta \in act} \Gamma^{1,act}_{r \beta} \left[ 4 (q p | s \beta) - (qs | p \beta) - (q \beta | sp) \right] \end{eqnarray*}$

Definition at line 43 of file DMRGSCFwtilde.h.

Constructor & Destructor Documentation

CheMPS2::DMRGSCFwtilde::DMRGSCFwtilde ( DMRGSCFindices * iHandler_in )

Constructor.

Parameters

iHandler_in The DMRGSCFindices which contain information on the occupied, active, and virtual spaces

Definition at line 22 of file DMRGSCFwtilde.cpp.

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Member Function Documentation

double CheMPS2::DMRGSCFwtilde::get	(	const int	irrep_pq,
		const int	irrep_rs,
		const int	p,
		const int	q,
		const int	r,
		const int	s
	)		const

Get an element of w_tilde_pqrs.

Parameters

irrep_pq	The irrep number of the first two indices pq
irrep_rs	The irrep number of the last two indices rs
p	The first index (within the symmetry block)
q	The second index (within the symmetry block)
r	The third index (within the symmetry block)
s	The fourth index (within the symmetry block)

Returns: The requested element

Definition at line 86 of file DMRGSCFwtilde.cpp.

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double * CheMPS2::DMRGSCFwtilde::getBlock	(	const int	irrep_pq,
		const int	irrep_rs,
		const int	p,
		const int	r
	)

Get the (pr) subblock of w_tilde_pqrs, which is stored as w_tilde[ I_pq ][ I_rs ][ p + ( Nocc[I_pq] + Ndmrg[I_pq] ) * r ][ q + Ntotal[I_pq] * s ].

Parameters

irrep_pq	The irrep number of the first two indices pq
irrep_rs	The irrep number of the last two indices rs
p	The first index (within the symmetry block)
r	The third index (within the symmetry block)

Returns: Pointer to the requested subblock

Definition at line 92 of file DMRGSCFwtilde.cpp.

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void CheMPS2::DMRGSCFwtilde::set	(	const int	irrep_pq,
		const int	irrep_rs,
		const int	p,
		const int	q,
		const int	r,
		const int	s,
		const double	val
	)

Set an element of w_tilde_pqrs.

Parameters

irrep_pq	The irrep number of the first two indices pq
irrep_rs	The irrep number of the last two indices rs
p	The first index (within the symmetry block)
q	The second index (within the symmetry block)
r	The third index (within the symmetry block)
s	The fourth index (within the symmetry block)
val	The value to which the element of the tensor should be set

Definition at line 80 of file DMRGSCFwtilde.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