ERKALE
ERKALE - DFT from Hel
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solvers.h
1 /*
2  * This source code is part of
3  *
4  * E R K A L E
5  * -
6  * HF/DFT from Hel
7  *
8  * Written by Susi Lehtola, 2010-2013
9  * Copyright (c) 2010-2013, Susi Lehtola
10  *
11  * This program is free software; you can redistribute it and/or
12  * modify it under the terms of the GNU General Public License
13  * as published by the Free Software Foundation; either version 2
14  * of the License, or (at your option) any later version.
15  */
16 
17 #ifndef SOLVERS_H
18 #define SOLVERS_H
19 
20 #include "integrals.h"
21 #include "../scf.h"
22 
23 void RHF(const std::vector<bf_t> & basis, int Z, rscf_t & sol, const convergence_t conv, bool direct=false, bool verbose=true);
24 void UHF(const std::vector<bf_t> & basis, int Z, uscf_t & sol, const convergence_t conv, bool direct=false, bool ROHF=false, bool verbose=true);
25 
26 #endif
Convergence criteria.
Definition: scf.h:49
Unrestricted solver info.
Definition: scf.h:139
Restricted solver info.
Definition: scf.h:110