diisentry.h

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/*
 * @BEGIN LICENSE
 *
 * Psi4: an open-source quantum chemistry software package
 *
 * Copyright (c) 2007-2019 The Psi4 Developers.
 *
 * The copyrights for code used from other parties are included in
 * the corresponding files.
 *
 * This file is part of Psi4.
 *
 * Psi4 is free software; you can redistribute it and/or modify
 * it under the terms of the GNU Lesser General Public License as published by
 * the Free Software Foundation, version 3.
 *
 * Psi4 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 Lesser General Public License for more details.
 *
 * You should have received a copy of the GNU Lesser General Public License along
 * with Psi4; if not, write to the Free Software Foundation, Inc.,
 * 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
 *
 * @END LICENSE
 */

#ifndef _PSI_SRC_LIB_LIBDIIS_DIISENTRY_H_
#define _PSI_SRC_LIB_LIBDIIS_DIISENTRY_H_

#include <map>
#include <memory>
#include <string>

namespace psi {

class PSIO;

class DIISEntry {
   public:
    enum InputType { DPDBuf4, DPDFile2, Matrix, Vector, Pointer };
    DIISEntry(std::string label, int ID, int count, int vectorSize, double *vector, int errorVectorSize,
              double *errorVector, std::shared_ptr<PSIO> psio);
    ~DIISEntry();
    bool dot_is_known_with(int n) { return _knownDotProducts[n]; }
    double dot_with(int n) { return _dotProducts[n]; }
    double rmsError() { return _rmsError; }
    int orderAdded() { return _orderAdded; }
    void set_dot_with(int n, double val) {
        _knownDotProducts[n] = true;
        _dotProducts[n] = val;
    }
    void invalidate_dot(int n) { _knownDotProducts[n] = false; }
    void set_vector(double *vec) { _vector = vec; }
    void set_error_vector(double *vec) { _errorVector = vec; }
    void dump_vector_to_disk();
    void read_vector_from_disk();
    void dump_error_vector_to_disk();
    void read_error_vector_from_disk();
    void free_vector_memory();
    void free_error_vector_memory();
    const double *errorVector() {
        read_error_vector_from_disk();
        return _errorVector;
    }
    const double *vector() {
        read_vector_from_disk();
        return _vector;
    }
    void open_psi_file();
    void close_psi_file();

   protected:
    std::map<int, bool> _knownDotProducts;
    std::map<int, double> _dotProducts;
    int _errorVectorSize;
    int _vectorSize;
    int _orderAdded;
    int _ID;
    double _rmsError;
    double *_errorVector;
    double *_vector;
    std::string _label;
    std::shared_ptr<PSIO> _psio;
};

}  // namespace psi

#endif  // Header guard