JDFTx  1.2.0
BandDavidson.h
1 /*-------------------------------------------------------------------
2 Copyright 2014 Ravishankar Sundararaman
3 
4 This file is part of JDFTx.
5 
6 JDFTx 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 JDFTx 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 JDFTx. If not, see <http://www.gnu.org/licenses/>.
18 -------------------------------------------------------------------*/
19 
20 
21 #ifndef JDFTX_ELECTRONIC_BANDDAVIDSON_H
22 #define JDFTX_ELECTRONIC_BANDDAVIDSON_H
23 
24 #include <electronic/common.h>
25 #include <core/Minimize.h>
26 #include <electronic/ColumnBundle.h>
27 
29 {
30 public:
31  BandDavidson(Everything& e, int q);
32  void minimize();
33 
34 private:
35  Everything& e;
36  ElecVars& eVars;
37  ElecInfo& eInfo;
38  int q;
39 };
40 
41 #endif // JDFTX_ELECTRONIC_BANDDAVIDSON_H
Definition: BandDavidson.h:28
void minimize()
Converge eigenproblem with tolerance set by e.elecMinParams.
Definition: Everything.h:41
Definition: ElecVars.h:30
Nonlinear minimization templates.
BandDavidson(Everything &e, int q)
Construct Davidson eigenvalue solver for quantum number q.
Definition: ElecInfo.h:49