/usr/include/chemps2/TensorX.h is in libchemps2-dev 1.8.5-1.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
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CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry
Copyright (C) 2013-2018 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 TENSORX_CHEMPS2_H
#define TENSORX_CHEMPS2_H
#include "Tensor.h"
#include "TensorL.h"
#include "TensorQ.h"
#include "TensorOperator.h"
#include "TensorF0.h"
#include "TensorF1.h"
#include "Problem.h"
#include "SyBookkeeper.h"
namespace CheMPS2{
/** TensorX class.
\author Sebastian Wouters <sebastianwouters@gmail.com>
\date March 6, 2013
The TensorX class is a storage and manipulation class for completely contracted Hamiltonian terms. */
class TensorX : public TensorOperator{
public:
//! Constructor
/** \param boundary_index The boundary index
\param moving_right If true: sweep from left to right. If false: sweep from right to left
\param denBK The symmetry bookkeeper with symmetry sector virtual dimensions
\param Prob The Problem containing the Hamiltonian matrix elements */
TensorX(const int boundary_index, const bool moving_right, const SyBookkeeper * denBK, const Problem * Prob);
//! Destructor
virtual ~TensorX();
//! Clear and add the relevant terms to the TensorX
/** \param denT TensorT from which the new TensorX should be made
\param Ltensors Array with the TensorL's
\param Xtensor The previous TensorX
\param Qtensor The previous TensorQ
\param Atensor The previous A-tensor
\param Ctensor The previous C-tensor
\param Dtensor The previous D-tensor */
void update(TensorT * denT, TensorL ** Ltensors, TensorX * Xtensor, TensorQ * Qtensor, TensorOperator * Atensor, TensorOperator * Ctensor, TensorOperator * Dtensor);
//! Clear and add the relevant terms to the TensorX
/** \param denT TensorT from which the new TensorX should be made */
void update(TensorT * denT);
private:
//Problem containing the matrix elements
const Problem * Prob;
//helper functions
void makenewRight(const int ikappa, TensorT * denT);
void makenewLeft(const int ikappa, TensorT * denT);
void addTermQLRight(const int ikappa, TensorT * denT, TensorL ** Lprev, TensorQ * Qprev, double * workmemRR, double * workmemLR, double * workmemLL);
void addTermQLLeft(const int ikappa, TensorT * denT, TensorL ** Lprev, TensorQ * Qprev, double * workmemLL, double * workmemLR, double * workmemRR);
void addTermALeft(const int ikappa, TensorT * denT, TensorOperator * Aprev, double * workmemLR, double * workmemLL);
void addTermARight(const int ikappa, TensorT * denT, TensorOperator * Aprev, double * workmemRR, double * workmemLR);
void addTermCRight(const int ikappa, TensorT * denT, TensorOperator * denC, double * workmemLR);
void addTermCLeft(const int ikappa, TensorT * denT, TensorOperator * denC, double * workmemLR);
void addTermDRight(const int ikappa, TensorT * denT, TensorOperator * denD, double * workmemLR);
void addTermDLeft(const int ikappa, TensorT * denT, TensorOperator * denD, double * workmemLR);
};
}
#endif
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