#include <ThreeDM.h>

Public Member Functions
	ThreeDM (const SyBookkeeper book_in, const Problem prob_in, const bool disk_in)
	Constructor. More...

virtual	~ThreeDM ()
	Destructor.

double	get_ham_index (const int cnt1, const int cnt2, const int cnt3, const int cnt4, const int cnt5, const int cnt6) const
	Get a 3-RDM, using the HAM indices. More...

void	fill_ham_index (const double alpha, const bool add, double *storage, const int last_orb_start, const int last_orb_num)
	Perform storage[ :, :, :, :, :, : ] { = or += } alpha * 3-RDM[ :, :, :, :, :, last_orb_start: last_orb_start + last_orb_num ]. More...

void	fill_site (TensorT denT, TensorL Ltens, TensorF0 F0tens, TensorF1 F1tens, TensorS0 S0tens, TensorS1 S1tens, Tensor3RDM dm3_a_J0_doublet, Tensor3RDM dm3_a_J1_doublet, Tensor3RDM dm3_a_J1_quartet, Tensor3RDM dm3_b_J0_doublet, Tensor3RDM dm3_b_J1_doublet, Tensor3RDM dm3_b_J1_quartet, Tensor3RDM dm3_c_J0_doublet, Tensor3RDM dm3_c_J1_doublet, Tensor3RDM dm3_c_J1_quartet, Tensor3RDM dm3_d_J0_doublet, Tensor3RDM dm3_d_J1_doublet, Tensor3RDM **dm3_d_J1_quartet)
	Fill the 3-RDM terms corresponding to site denT->gIndex() More...

void	correct_higher_multiplicities ()
	After the whole 3-RDM is filled, a prefactor for higher multiplicities should be applied.

double	trace ()
	Return the trace (should be N(N-1)(N-2)) More...

void	mpi_allreduce ()
	Add the 3-RDM elements of all MPI processes.

void	save_HAM (const string filename) const
	Save the 3-RDM to disk in Hamiltonian indices. More...

Static Public Member Functions
static void	save_HAM_generic (const string filename, const int LAS, const string tag, double *array)
	Generic save routine for objects of size LAS**6. More...

Detailed Description

ThreeDM class.

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

Date: November 16, 2015

The ThreeDM class stores the spin-summed three-particle reduced density matrix (3-RDM) of a converged DMRG calculation:
$\Gamma_{ijk;lmn} = \sum_{\sigma \tau s} \braket{ a^{\dagger}_{i \sigma} a^{\dagger}_{j \tau} a^{\dagger}_{k s} a_{n s} a_{m \tau} a_{l \sigma}}$
Because the wave-function belongs to a certain Abelian irrep, $I_{i} \otimes I_{j} \otimes I_{k} = I_{l} \otimes I_{m} \otimes I_{n}$ must be valid before the corresponding element $\Gamma_{ijk;lmn}$ is non-zero.

Definition at line 41 of file ThreeDM.h.

Constructor & Destructor Documentation

CheMPS2::ThreeDM::ThreeDM	(	const SyBookkeeper *	book_in,
		const Problem *	prob_in,
		const bool	disk_in
	)

Constructor.

Parameters

book_in	Symmetry sector bookkeeper
prob_in	The problem to be solved
disk_in	Whether or not to use disk in order to avoid storing the full 3-RDM of size L^6

Definition at line 38 of file ThreeDM.cpp.

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Member Function Documentation

void CheMPS2::ThreeDM::fill_ham_index	(	const double	alpha,
		const bool	add,
		double *	storage,
		const int	last_orb_start,
		const int	last_orb_num
	)

Perform storage[ :, :, :, :, :, : ] { = or += } alpha * 3-RDM[ :, :, :, :, :, last_orb_start: last_orb_start + last_orb_num ].

Parameters

alpha	The prefactor
add	Whether to add to, or to set the storage
storage	Array of size L * L * L * L * L * last_orb_num
last_orb_start	Begin index for the sixth orbital of the 3-RDM
last_orb_num	Number of consecutive sixth orbitals to copy

Definition at line 155 of file ThreeDM.cpp.

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void CheMPS2::ThreeDM::fill_site	(	TensorT *	denT,
		TensorL ***	Ltens,
		TensorF0 ****	F0tens,
		TensorF1 ****	F1tens,
		TensorS0 ****	S0tens,
		TensorS1 ****	S1tens,
		Tensor3RDM ****	dm3_a_J0_doublet,
		Tensor3RDM ****	dm3_a_J1_doublet,
		Tensor3RDM ****	dm3_a_J1_quartet,
		Tensor3RDM ****	dm3_b_J0_doublet,
		Tensor3RDM ****	dm3_b_J1_doublet,
		Tensor3RDM ****	dm3_b_J1_quartet,
		Tensor3RDM ****	dm3_c_J0_doublet,
		Tensor3RDM ****	dm3_c_J1_doublet,
		Tensor3RDM ****	dm3_c_J1_quartet,
		Tensor3RDM ****	dm3_d_J0_doublet,
		Tensor3RDM ****	dm3_d_J1_doublet,
		Tensor3RDM ****	dm3_d_J1_quartet
	)

Fill the 3-RDM terms corresponding to site denT->gIndex()

Parameters

denT	DMRG site-matrices
Ltens	Ltensors
F0tens	F0tensors
F1tens	F1tensors
S0tens	S0tensors
S1tens	S1tensors
dm3_a_J0_doublet	Renormalized operator of three second quantized operators: annihilator, annihilator, annihilator
dm3_a_J1_doublet	Renormalized operator of three second quantized operators: annihilator, annihilator, annihilator
dm3_a_J1_quartet	Renormalized operator of three second quantized operators: annihilator, annihilator, annihilator
dm3_b_J0_doublet	Renormalized operator of three second quantized operators: annihilator, annihilator, creator
dm3_b_J1_doublet	Renormalized operator of three second quantized operators: annihilator, annihilator, creator
dm3_b_J1_quartet	Renormalized operator of three second quantized operators: annihilator, annihilator, creator
dm3_c_J0_doublet	Renormalized operator of three second quantized operators: annihilator, creator, annihilator
dm3_c_J1_doublet	Renormalized operator of three second quantized operators: annihilator, creator, annihilator
dm3_c_J1_quartet	Renormalized operator of three second quantized operators: annihilator, creator, annihilator
dm3_d_J0_doublet	Renormalized operator of three second quantized operators: creator, annihilator, annihilator
dm3_d_J1_doublet	Renormalized operator of three second quantized operators: creator, annihilator, annihilator
dm3_d_J1_quartet	Renormalized operator of three second quantized operators: creator, annihilator, annihilator