/usr/include/chemps2/DIIS.h is in libchemps2-dev 1.8.3-2.
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 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 | /*
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 DIIS_CHEMPS2_H
#define DIIS_CHEMPS2_H
#include "Options.h"
namespace CheMPS2{
/** DIIS class.
\author Sebastian Wouters <sebastianwouters@gmail.com>
\date July 8, 2014
The DIIS class calculates the new step based on a direct inversion of iterative subspaces (DIIS). Info can be found at
- http://vergil.chemistry.gatech.edu/notes/diis/node3.html
- Yanai, Kurashige, Ghosh, Chan, International Journal of Quantum Chemistry 109, 2178-2190 (2009) [ http://dx.doi.org/10.1002/qua.22099 ].
*/
class DIIS{
public:
//! Constructor
/** \param numVarsParamIn The number of variables in the parameter vectors
\param numVarsErrorIn The number of variables in the error vectors
\param numVecsIn The max. number of parameter and error vectors */
DIIS(const int numVarsParamIn, const int numVarsErrorIn, const int numVecsIn);
//! Destructor
virtual ~DIIS();
//! Get the number of variables in the parameter vectors
/** \return The number of variables in the parameter vectors */
int getNumVarsParam() const;
//! Get the number of variables in the error vectors
/** \return The number of variables in the error vectors */
int getNumVarsError() const;
//! Get the max. number of parameter and error vectors which are kept
/** \return The max. number of parameter and error vectors which are kept */
int getNumVecs() const;
//! Get the current number of vectors which are used for DIIS
/** \return The current number of vectors which are used for DIIS */
int getCurrentNumVecs() const;
//! Get pointer to the last linco of parameter vectors
/** \return Pointer to the last linco of parameter vectors */
double * getLastLinco();
//! Append a new error and parameter vector
/** \param newError The new error vector which should be appended
\param newParam The new parameter vector which should be appended */
void appendNew(double * newError, double * newParam);
//! Calculate the new parameter vector, based on the just appended error and parameter vectors.
/** \param newParam The new parameter vector */
void calculateParam(double * newParam);
//! Save the DIIS object to disk
/** \param filename Filename to store the DIIS checkpoint to */
void saveDIIS(const string filename=DMRGSCF_diis_storage_name) const;
//! Load the DIIS object from disk
/** \param filename Filename to load the DIIS checkpoint from */
void loadDIIS(const string filename=DMRGSCF_diis_storage_name);
private:
//The number of variables in the parameter vectors
int numVarsParam;
//The number of variables in the error vectors
int numVarsError;
//The max. number of vectors which should be kept
int numVecs;
//The current number of vectors in this object
int currentNumVecs;
//The error vectors
double ** errorVectors;
//The parameter vectors
double ** paramVectors;
//The last linco of parameter vectors
double * lastLinco;
};
}
#endif
|