ERKALE
ERKALE - DFT from Hel
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fchkpt_tools.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, 2010-2012
9  * Copyright (c) 2010-2012, 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 /*
18  * This file contains routines for parsing formatted checkpoint files.
19  */
20 
21 
22 #ifndef ERKALE_FCHKPT
23 #define ERKALE_FCHKPT
24 
25 #include "../basis.h"
26 #include "storage.h"
27 
29 Storage parse_fchk(const std::string & name);
30 
32 BasisSet form_basis(const Storage & stor);
33 
35 arma::mat form_density(const Storage & stor, const std::string & kw);
36 
38 arma::mat form_density(const Storage & stor, bool spin=false, bool scf=false);
39 
41 arma::mat form_orbital_C(const Storage & stor, const std::string & name);
42 
44 arma::vec form_orbital_E(const Storage & stor, const std::string & name);
45 
46 /*
47  * The below are routines needed by the ones above.
48  */
49 
51 std::vector<size_t> eg_indarr(const std::vector<int> & shtype, size_t Nbf);
52 
54 std::vector<size_t> eg_indarr(const Storage & stor);
55 
57 std::vector<size_t> ge_indarr(const std::vector<int> & shtype, size_t Nbf);
58 
60 std::vector<size_t> ge_indarr(const Storage & stor);
61 
62 #endif
Class for storing input data.
Definition: storage.h:66
Basis set.
Definition: basis.h:187