/usr/include/chemps2/TwoIndex.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.
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 | /*
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 TWOINDEX_CHEMPS2_H
#define TWOINDEX_CHEMPS2_H
#include <string>
#include "Irreps.h"
namespace CheMPS2{
/** TwoIndex class.
\author Sebastian Wouters <sebastianwouters@gmail.com>
\date February 8, 2013
Container class for symmetric two-index tensors with Abelian point group symmetry (real character table; see Irreps.h): 1DMs and 1-particle matrix elements. */
class TwoIndex{
public:
//! Constructor
/** \param nGroup The symmetry group number (see Irreps.h)
\param IrrepSizes Array with length the number of irreps of the specified group, containing the number of orbitals of that irrep */
TwoIndex(const int nGroup, const int * IrrepSizes);
//! Destructor
virtual ~TwoIndex();
//! Set all one-body matrix elements to zero
void Clear();
//! Set an element
/** \param irrep The irrep number (see Irreps.h)
\param i The first index (within the symmetry block)
\param j The second index (within the symmetry block)
\param val The value to which the element of the matrix should be set */
void set(const int irrep, const int i, const int j, const double val);
//! Get an element
/** \param irrep The irrep number (see Irreps.h)
\param i The first index (within the symmetry block)
\param j The second index (within the symmetry block)
\return The value of the matrix element */
double get(const int irrep, const int i, const int j) const;
//! Save the TwoIndex object
/** \param name filename */
void save(const std::string name) const;
//! Load the TwoIndex object
/** \param name filename */
void read(const std::string name);
private:
//Contains the group number, the number of irreps, and the multiplication table
Irreps SymmInfo;
//Array with length the number of irreps of the specified group, containing the number of orbitals of that irrep
int * Isizes;
//storage[I_i][i+j*(j+1)/2] = mx_ij = mx_ji
double ** storage;
};
}
#endif
|