ergo
diis_general.h
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1 /* Ergo, version 3.3, a program for linear scaling electronic structure
2  * calculations.
3  * Copyright (C) 2013 Elias Rudberg, Emanuel H. Rubensson, and Pawel Salek.
4  *
5  * This program is free software: you can redistribute it and/or modify
6  * it under the terms of the GNU General Public License as published by
7  * the Free Software Foundation, either version 3 of the License, or
8  * (at your option) any later version.
9  *
10  * This program is distributed in the hope that it will be useful,
11  * but WITHOUT ANY WARRANTY; without even the implied warranty of
12  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
13  * GNU General Public License for more details.
14  *
15  * You should have received a copy of the GNU General Public License
16  * along with this program. If not, see <http://www.gnu.org/licenses/>.
17  *
18  * Primary academic reference:
19  * Kohn−Sham Density Functional Theory Electronic Structure Calculations
20  * with Linearly Scaling Computational Time and Memory Usage,
21  * Elias Rudberg, Emanuel H. Rubensson, and Pawel Salek,
22  * J. Chem. Theory Comput. 7, 340 (2011),
23  * <http://dx.doi.org/10.1021/ct100611z>
24  *
25  * For further information about Ergo, see <http://www.ergoscf.org>.
26  */
27 
28 #ifndef DIIS_GENERAL_HEADER
29 #define DIIS_GENERAL_HEADER
30 
31 
32 #include "matrix_typedefs.h"
33 
34 #include "realtype.h"
35 
37 {
38  public:
39  int Initialize(int noOfIters);
40  int GetNoOfIters();
41 
42  private:
43 
44  protected:
45  DIISManager();
46  virtual ~DIISManager();
48  const normalMatrix & E2);
49 
52 
54 
57  int IterCount;
59 };
60 
61 
62 #endif
double ergo_real
Definition: realtype.h:53
Normal matrix.
Definition: MatrixBase.h:47
int GetNoOfIters()
Definition: diis_general.cc:63
DIISManager()
Definition: diis_general.cc:37
int Initialize(int noOfIters)
Definition: diis_general.cc:72
normalMatrix ** E_list[2]
Definition: diis_general.h:51
int RemoveOldestIteration()
Definition: diis_general.cc:111
int MaxNoOfIters
Definition: diis_general.h:55
ergo_real DoScalarProductOfErrorMatrices(const normalMatrix &E1, const normalMatrix &E2)
Definition: diis_general.cc:105
virtual ~DIISManager()
Definition: diis_general.cc:50
Header file with typedefs for matrix and vector types.
int MatrixDimension
Definition: diis_general.h:56
ergo_real * B
Definition: diis_general.h:58
Definition: diis_general.h:36
Symmetric matrix.
Definition: MatrixBase.h:49
int IterCount
Definition: diis_general.h:57
symmMatrix ** F_list[2]
Definition: diis_general.h:50