ergo
diis_unrestricted.h
Go to the documentation of this file.
1 /* Ergo, version 3.4, a program for linear scaling electronic structure
2  * calculations.
3  * Copyright (C) 2014 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_UNRESTRICTED_HEADER
29 #define DIIS_UNRESTRICTED_HEADER
30 
31 #include "diis_general.h"
32 
34 {
35  public:
38 
39  int AddIterationToList(symmMatrix & F_alpha,
40  symmMatrix & F_beta,
41  normalMatrix & E_alpha,
42  normalMatrix & E_beta);
43  int ClearList();
44  int GetCombinedFockMatrices(symmMatrix & result_alpha,
45  symmMatrix & result_beta);
46 };
47 
48 
49 #endif
50 
DIISManagerUnrestricted()
Definition: diis_unrestricted.cc:37
int ClearList()
Definition: diis_unrestricted.cc:141
int AddIterationToList(symmMatrix &F_alpha, symmMatrix &F_beta, normalMatrix &E_alpha, normalMatrix &E_beta)
Definition: diis_unrestricted.cc:47
~DIISManagerUnrestricted()
Definition: diis_unrestricted.cc:42
Definition: diis_general.h:36
int GetCombinedFockMatrices(symmMatrix &result_alpha, symmMatrix &result_beta)
Definition: diis_unrestricted.cc:159
Definition: diis_unrestricted.h:33