ergo
diis_unrestricted.h
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1 /* Ergo, version 3.7, a program for linear scaling electronic structure
2  * calculations.
3  * Copyright (C) 2018 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_UNRESTRICTED_HEADER
40 #define DIIS_UNRESTRICTED_HEADER
41 
42 #include "diis_general.h"
43 
45 {
46  public:
49 
50  int AddIterationToList(symmMatrix & F_alpha,
51  symmMatrix & F_beta,
52  normalMatrix & E_alpha,
53  normalMatrix & E_beta);
54  int ClearList();
55  int GetCombinedFockMatrices(symmMatrix & result_alpha,
56  symmMatrix & result_beta);
57 };
58 
59 
60 #endif
61 
General DIISManager class that can be used as a base class in implementations of direct inversion in ...
DIISManagerUnrestricted()
Definition: diis_unrestricted.cc:48
int ClearList()
Definition: diis_unrestricted.cc:152
MatrixSymmetric< real, matri > symmMatrix
Definition: test_LanczosSeveralLargestEig.cc:69
int AddIterationToList(symmMatrix &F_alpha, symmMatrix &F_beta, normalMatrix &E_alpha, normalMatrix &E_beta)
Definition: diis_unrestricted.cc:58
MatrixGeneral< real, matri > normalMatrix
Definition: test_LanczosSeveralLargestEig.cc:71
~DIISManagerUnrestricted()
Definition: diis_unrestricted.cc:53
Definition: diis_general.h:47
int GetCombinedFockMatrices(symmMatrix &result_alpha, symmMatrix &result_beta)
Definition: diis_unrestricted.cc:170
Definition: diis_unrestricted.h:44