/usr/include/chemps2/TensorQ.h is in libchemps2-dev 1.6-3.
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CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry
Copyright (C) 2013-2015 Sebastian Wouters
This program is free software; you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation; either version 2 of the License, or
(at your option) any later version.
This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU General Public License for more details.
You should have received a copy of the GNU General Public License along
with this program; if not, write to the Free Software Foundation, Inc.,
51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
*/
#ifndef TENSORQ_CHEMPS2_H
#define TENSORQ_CHEMPS2_H
#include "TensorT.h"
#include "TensorL.h"
#include "TensorA.h"
#include "TensorB.h"
#include "TensorC.h"
#include "TensorD.h"
#include "TensorF0.h"
#include "TensorF1.h"
#include "TensorSwap.h"
#include "SyBookkeeper.h"
#include "Problem.h"
namespace CheMPS2{
/** TensorQ class.
\author Sebastian Wouters <sebastianwouters@gmail.com>
\date March 5, 2013
The TensorQ class is a storage and manipulation class for the complementary operator of three contracted creators/annihilitors. */
class TensorQ : public TensorSwap{
public:
//! Constructor
/** \param indexIn The boundary index
\param IdiffIn The irrep of the one creator ( sandwiched if TensorL ; to sandwich if TensorQ )
\param movingRightIn If true: sweep from left to right. If false: sweep from right to left
\param denBKIn Symmetry bookkeeper of the problem at hand
\param ProbIn Problem containing the matrix elements
\param siteIn The site on which the last crea/annih should work */
TensorQ(const int indexIn, const int IdiffIn, const bool movingRightIn, const SyBookkeeper * denBKIn, const Problem * ProbIn, const int siteIn);
//! Destructor
virtual ~TensorQ();
//! Clear storage in case an update is not possible
void ClearStorage();
//! Add terms after update/clear without previous tensors
/** \param denT TensorT to construct the Q-term without previous tensors */
void AddTermSimple(TensorT * denT);
//! Add terms after update/clear with previous TensorL's
/** \param Ltensors The TensorL's to construct the Q-term
\param denT TensorT to construct the Q-term with previous TensorL's
\param workmem Work memory
\param workmem2 Work memory */
void AddTermsL(TensorL ** Ltensors, TensorT * denT, double * workmem, double * workmem2);
//! Add terms after update/clear with previous TensorA's and TensorB's
/** \param denA The TensorA to construct the Q-term
\param denB The TensorB to construct the Q-term
\param denT TensorT to construct the Q-term with previous TensorL's
\param workmem Work memory
\param workmem2 Work memory */
void AddTermsAB(TensorA * denA, TensorB * denB, TensorT * denT, double * workmem, double * workmem2);
//! Add terms after update/clear with previous TensorC's, TensorD's, TensorF0's, TensorF1's
/** \param denC The TensorC to construct the Q-term
\param denD The TensorD to construct the Q-term
\param denT TensorT to construct the Q-term with previous TensorL's
\param workmem Work memory
\param workmem2 Work memory */
void AddTermsCD(TensorC * denC, TensorD * denD, TensorT * denT, double * workmem, double * workmem2);
private:
//! Pointer to the problem (contains the matrix elements)
const Problem * Prob;
//! Site on which the last crea/annih works
int site;
//Internal stuff
void AddTermSimpleRight(TensorT * denT);
void AddTermSimpleLeft(TensorT * denT);
void AddTermsLRight(TensorL ** Ltensors, TensorT * denT, double * workmem, double * workmem2);
void AddTermsLLeft(TensorL ** Ltensors, TensorT * denT, double * workmem, double * workmem2);
void AddTermsABRight(TensorA * denA, TensorB * denB, TensorT * denT, double * workmem, double * workmem2);
void AddTermsABLeft(TensorA * denA, TensorB * denB, TensorT * denT, double * workmem, double * workmem2);
void AddTermsCDRight(TensorC * denC, TensorD * denD, TensorT * denT, double * workmem, double * workmem2);
void AddTermsCDLeft(TensorC * denC, TensorD * denD, TensorT * denT, double * workmem, double * workmem2);
};
}
#endif
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