/usr/include/chemps2/DMRGSCFmatrix.h is in libchemps2-dev 1.6-3.
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 | /*
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 DMRGSCFMATRIX_CHEMPS2_H
#define DMRGSCFMATRIX_CHEMPS2_H
#include "DMRGSCFindices.h"
namespace CheMPS2{
/** DMRGSCFmatrix class.
\author Sebastian Wouters <sebastianwouters@gmail.com>
\date January 26, 2015
Container class for DMRGSCF matrices which are blockdiagonal in the irreps.
*/
class DMRGSCFmatrix{
public:
//! Constructor
/** \param iHandler_in The DMRGSCFindices which contain information on the occupied, active, and virtual spaces */
DMRGSCFmatrix(DMRGSCFindices * iHandler_in);
//! Destructor
virtual ~DMRGSCFmatrix();
//! Clear the matrix
void clear();
//! Set an element
/** \param irrep The irrep number of the indices
\param p The first index (within the symmetry block)
\param q 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 p, const int q, const double val);
//! Get an element
/** \param irrep The irrep number of the indices
\param p The first index (within the symmetry block)
\param q The second index (within the symmetry block)
\return The requested matrix element */
double get(const int irrep, const int p, const int q) const;
//! Get a matrix block
/** \param irrep The irrep number of the matrix block
\return Pointer to the requested block */
double * getBlock(const int irrep);
private:
// The information on the occupied, active, and virtual spaces
DMRGSCFindices * iHandler;
// The matrix entries
double ** entries;
};
}
#endif
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