Static Public Member Functions
static void	rotate (const FourIndex ORIG_VMAT, FourIndex NEW_VMAT, DMRGSCFintegrals ROT_TEI, const char space1, const char space2, const char space3, const char space4, DMRGSCFindices idx, DMRGSCFunitary umat, double mem1, double *mem2, const int mem_size, const string filename)
	Fill the rotated two-body matrix elements for the space. If the blocks become too large, disk is used. More...

Detailed Description

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

The DMRGSCFrotations class performs the two-body matrix element rotations for the DMRGSCF and Edmiston-Ruedenberg classes.

Definition at line 36 of file DMRGSCFrotations.h.

Member Function Documentation

void CheMPS2::DMRGSCFrotations::rotate	(	const FourIndex *	ORIG_VMAT,
		FourIndex *	NEW_VMAT,
		DMRGSCFintegrals *	ROT_TEI,
		const char	space1,
		const char	space2,
		const char	space3,
		const char	space4,
		DMRGSCFindices *	idx,
		DMRGSCFunitary *	umat,
		double *	mem1,
		double *	mem2,
		const int	mem_size,
		const string	filename
	)

static

Fill the rotated two-body matrix elements for the space. If the blocks become too large, disk is used.

Parameters

ORIG_VMAT	The FourIndex object with the original ERI.
NEW_VMAT	The FourIndex object where the new ERI should be stored.
ROT_TEI	The rotated two-body matrix elements are stored here.
space1	Orbital space 1 (O, A, V, C, or F).
space2	Orbital space 2 (O, A, V, C, or F).
space3	Orbital space 3 (O, A, V, C, or F).
space4	Orbital space 4 (O, A, V, C, or F).
idx	The DMRGSCF indices.
umat	The unitary matrix to rotate ORIG_VMAT to NEW_VMAT.
mem1	Work memory with at least the size max(linsize of irreps)^4.
mem2	Work memory with at least the size max(linsize of irreps)^4.
mem_size	Sizes of the work memories.
filename	Where to store the temporary intermediate objects.

Definition at line 389 of file DMRGSCFrotations.cpp.

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