/usr/include/chemps2/TensorQ.h is in libchemps2-dev 1.8.3-2.
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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 | /*
CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry
Copyright (C) 2013-2016 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 "TensorOperator.h"
#include "TensorF0.h"
#include "TensorF1.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 TensorOperator{
public:
//! Constructor
/** \param boundary_index The boundary index
\param Idiff The irrep of the one creator ( sandwiched if TensorL ; to sandwich if TensorQ )
\param moving_right If true: sweep from left to right. If false: sweep from right to left
\param denBK Symmetry bookkeeper of the problem at hand
\param Prob Problem containing the matrix elements
\param site The site on which the last crea/annih should work */
TensorQ(const int boundary_index, const int Idiff, const bool moving_right, const SyBookkeeper * denBK, const Problem * Prob, const int site);
//! Destructor
virtual ~TensorQ();
//! 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 A-tensors and B-tensors
/** \param denA The A-tensor to construct the Q-term
\param denB The B-tensor 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(TensorOperator * denA, TensorOperator * denB, TensorT * denT, double * workmem, double * workmem2);
//! Add terms after update/clear with previous C-tensors and D-tensors
/** \param denC The C-tensor to construct the Q-term
\param denD The D-tensor 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(TensorOperator * denC, TensorOperator * 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(TensorOperator * denA, TensorOperator * denB, TensorT * denT, double * workmem, double * workmem2);
void AddTermsABLeft(TensorOperator * denA, TensorOperator * denB, TensorT * denT, double * workmem, double * workmem2);
void AddTermsCDRight(TensorOperator * denC, TensorOperator * denD, TensorT * denT, double * workmem, double * workmem2);
void AddTermsCDLeft(TensorOperator * denC, TensorOperator * denD, TensorT * denT, double * workmem, double * workmem2);
};
}
#endif
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