/usr/include/chemps2/DMRGSCFmatrix.h is in libchemps2-dev 1.8.5-1.
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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 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 The DMRGSCFindices which contain information on the occupied, active, and virtual spaces */
DMRGSCFmatrix( const DMRGSCFindices * iHandler );
//! Destructor
virtual ~DMRGSCFmatrix();
//! Clear the matrix
void clear();
//! Make this matrix the identity matrix
void identity();
//! 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 );
//! Get the RMS deviation with another DMRGSCFmatrix
/** \param other DMRGSCFmatrix to compare to
\return The RMS deviation */
double rms_deviation( const DMRGSCFmatrix * other ) const;
//! Write a DMRGSCFmatrix to disk
/** \param filename Filename to store the DMRGSCFmatrix to
\param idx DMRGSCFindices which contain the number of orbitals per irrep
\param storage Where the entries of the DMRGSCFmatrix are currently stored */
static void write( const string filename, const DMRGSCFindices * idx, double ** storage );
//! Read the DMRGSCFmatrix from disk
/** \param filename Filename where the DMRGSCFmatrix is stored
\param n_irreps The number of irreps for the symmetry group under consideration
\param storage Where the entries of the DMRGSCFmatrix should be loaded to */
static void read( const string filename, const int n_irreps, double ** storage );
#ifdef CHEMPS2_MPI_COMPILATION
//! Broadcast this matrix to all processes
/** \param ROOT The process which should broadcast */
void broadcast( const int ROOT );
#endif
protected:
//! The information on the occupied, active, and virtual spaces
const DMRGSCFindices * iHandler;
//! The matrix entries
double ** entries;
//! The number of irreps
int num_irreps;
};
}
#endif
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