ergo
diis_unrestricted.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
38
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
int GetCombinedFockMatrices(symmMatrix &result_alpha, symmMatrix &result_beta)
Definition diis_unrestricted.cc:170
int AddIterationToList(symmMatrix &F_alpha, symmMatrix &F_beta, normalMatrix &E_alpha, normalMatrix &E_beta)
Definition diis_unrestricted.cc:58
DIISManagerUnrestricted()
Definition diis_unrestricted.cc:48
~DIISManagerUnrestricted()
Definition diis_unrestricted.cc:53
int ClearList()
Definition diis_unrestricted.cc:152
DIISManager()
Definition diis_general.cc:48
General DIISManager class that can be used as a base class in implementations of direct inversion in ...
MatrixSymmetric< real, matri > symmMatrix
Definition test_LanczosSeveralLargestEig.cc:69
MatrixGeneral< real, matri > normalMatrix
Definition test_LanczosSeveralLargestEig.cc:71