ergo
diis_general.h
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1/* Ergo, version 3.8.2, a program for linear scaling electronic structure
2 * calculations.
3 * Copyright (C) 2023 Elias Rudberg, Emanuel H. Rubensson, Pawel Salek,
4 * and Anastasia Kruchinina.
5 *
6 * This program is free software: you can redistribute it and/or modify
7 * it under the terms of the GNU General Public License as published by
8 * the Free Software Foundation, either version 3 of the License, or
9 * (at your option) any later version.
10 *
11 * This program is distributed in the hope that it will be useful,
12 * but WITHOUT ANY WARRANTY; without even the implied warranty of
13 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
14 * GNU General Public License for more details.
15 *
16 * You should have received a copy of the GNU General Public License
17 * along with this program. If not, see <http://www.gnu.org/licenses/>.
18 *
19 * Primary academic reference:
20 * Ergo: An open-source program for linear-scaling electronic structure
21 * calculations,
22 * Elias Rudberg, Emanuel H. Rubensson, Pawel Salek, and Anastasia
23 * Kruchinina,
24 * SoftwareX 7, 107 (2018),
25 * <http://dx.doi.org/10.1016/j.softx.2018.03.005>
26 *
27 * For further information about Ergo, see <http://www.ergoscf.org>.
28 */
29
39#ifndef DIIS_GENERAL_HEADER
40#define DIIS_GENERAL_HEADER
41
42
43#include "matrix_typedefs.h"
44
45#include "realtype.h"
46
48{
49 public:
50 int Initialize(int noOfIters);
51 int GetNoOfIters();
52
53 private:
54
55 protected:
57 virtual ~DIISManager();
59 const normalMatrix & E2);
60
63
65
70};
71
72
73#endif
Definition: diis_general.h:48
int RemoveOldestIteration()
Definition: diis_general.cc:122
symmMatrix ** F_list[2]
Definition: diis_general.h:61
ergo_real * B
Definition: diis_general.h:69
ergo_real DoScalarProductOfErrorMatrices(const normalMatrix &E1, const normalMatrix &E2)
Definition: diis_general.cc:116
int MatrixDimension
Definition: diis_general.h:67
normalMatrix ** E_list[2]
Definition: diis_general.h:62
virtual ~DIISManager()
Definition: diis_general.cc:61
int MaxNoOfIters
Definition: diis_general.h:66
int Initialize(int noOfIters)
Definition: diis_general.cc:83
int GetNoOfIters()
Definition: diis_general.cc:74
DIISManager()
Definition: diis_general.cc:48
int IterCount
Definition: diis_general.h:68
Header file with typedefs for matrix and vector types.
Definition of the main floating-point datatype used; the ergo_real type.
double ergo_real
Definition: realtype.h:69
MatrixSymmetric< real, matri > symmMatrix
Definition: test_LanczosSeveralLargestEig.cc:69
MatrixGeneral< real, matri > normalMatrix
Definition: test_LanczosSeveralLargestEig.cc:71