MPQC 3.0.0-alpha
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scextrap.h
1//
2// scextrap.h
3//
4// Copyright (C) 1996 Limit Point Systems, Inc.
5//
6// Author: Curtis Janssen <cljanss@limitpt.com>
7// Maintainer: LPS
8//
9// This file is part of the SC Toolkit.
10//
11// The SC Toolkit is free software; you can redistribute it and/or modify
12// it under the terms of the GNU Library General Public License as published by
13// the Free Software Foundation; either version 2, or (at your option)
14// any later version.
15//
16// The SC Toolkit is distributed in the hope that it will be useful,
17// but WITHOUT ANY WARRANTY; without even the implied warranty of
18// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
19// GNU Library General Public License for more details.
20//
21// You should have received a copy of the GNU Library General Public License
22// along with the SC Toolkit; see the file COPYING.LIB. If not, write to
23// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
24//
25// The U.S. Government is granted a limited license as per AL 91-7.
26//
27
28#ifndef _math_optimize_scextrap_h
29#define _math_optimize_scextrap_h
30
31#include <util/class/class.h>
32#include <util/state/state.h>
33#include <util/keyval/keyval.h>
34
35namespace sc {
36
40 public:
45 virtual ~SCExtrapData();
46
48
50 virtual SCExtrapData* copy() = 0;
52 virtual void zero() = 0;
55 virtual void accumulate_scaled(double scale, const Ref<SCExtrapData>&) = 0;
56};
57
58
62 public:
67 virtual ~SCExtrapError();
68
70
72 virtual double error() = 0;
74 virtual double scalar_product(const Ref<SCExtrapError>&) = 0;
75};
76
77
84 private:
85 double error_;
86 int errorset_;
87 double tolerance_;
88 protected:
89 void set_error(double e) { error_ = e; errorset_ = 1; }
90 public:
98
100
101 void set_tolerance(double t) { tolerance_ = t; }
102 double tolerance() { return tolerance_; }
103 double error() { return error_; }
104
105 int converged() { return errorset_? error_ <= tolerance_ : 0; }
106
107 // Makes a copy of data and returns the extrapolation in
108 // data. A reference to error is saved so a copy must
109 // be given to extrapolate if error could be changed.
110 virtual int extrapolate(const Ref<SCExtrapData>& data,
111 const Ref<SCExtrapError>& error) = 0;
112
113 // Extrapolation should be started when this is called,
114 // if it hasn't already started. The default starting
115 // point is implemenation dependent. This member might
116 // do nothing in some implementations.
117 virtual void start_extrapolation();
118
123 virtual void reinitialize(Ref<SCExtrapData> data=0) =0;
124};
125
126}
127
128#endif
129
130// Local Variables:
131// mode: c++
132// c-file-style: "CLJ"
133// End:
A template class that maintains references counts.
Definition ref.h:361
SCExtrapData hold the data to be extrapolated needed by SelfConsistentExtrapolation.
Definition scextrap.h:39
SCExtrapData()
Construct a new SCExtrapData.
virtual void accumulate_scaled(double scale, const Ref< SCExtrapData > &)=0
The passed SCExtrapData is accumulated into this after applying the scaling factor.
virtual SCExtrapData * copy()=0
Return a copy of this.
SCExtrapData(StateIn &)
Constructor to restore SCExtrapData from a StateIn object.
virtual void zero()=0
Set this to zero.
void save_data_state(StateOut &)
Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR ...
SCExtrapError holds the error data needed by SelfConsistentExtrapolation.
Definition scextrap.h:61
void save_data_state(StateOut &)
Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR ...
virtual double scalar_product(const Ref< SCExtrapError > &)=0
Performs a scalar product between this and the given SCExtrapError.
SCExtrapError()
Construct a new SCExtrapError.
virtual double error()=0
Returns some measure of the total error.
SCExtrapError(StateIn &)
Constructor to restore SCExtrapError from a StateIn object.
Base class for objects that can save/restore state.
Definition state.h:45
The SelfConsistentExtrapolation abstract class is used to iteratively solve equations requiring a sel...
Definition scextrap.h:83
void save_data_state(StateOut &)
Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR ...
virtual void reinitialize(Ref< SCExtrapData > data=0)=0
This must be called if the extrapolation object is to be used again.
SelfConsistentExtrapolation(const Ref< KeyVal > &)
The only keyword read is tolerance, which is usually not needed since the objects using SelfConsisten...
Restores fundamental and user-defined types from images created with StateOut.
Definition statein.h:79
Serializes fundamental and user-defined types.
Definition stateout.h:71
Contains all MPQC code up to version 3.
Definition mpqcin.h:14

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