MPQC  3.0.0-alpha
molden_moinfo.h
1 //
2 // moinfo.h
3 //
4 // Copyright (C) 2011 Edward Valeev
5 //
6 // Author: Edward Valeev <evaleev@vt.edu>
7 // Maintainer: EV
8 //
9 // This file is part of the SC Toolkit.
10 //
11 // The SC Toolkit is free software; you can redistribute it and/or modify
12 // it under the terms of the GNU Library General Public License as published by
13 // the Free Software Foundation; either version 2, or (at your option)
14 // any later version.
15 //
16 // The SC Toolkit is distributed in the hope that it will be useful,
17 // but WITHOUT ANY WARRANTY; without even the implied warranty of
18 // MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
19 // GNU Library General Public License for more details.
20 //
21 // You should have received a copy of the GNU Library General Public License
22 // along with the SC Toolkit; see the file COPYING.LIB. If not, write to
23 // the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
24 //
25 // The U.S. Government is granted a limited license as per AL 91-7.
26 //
27 
28 #ifndef _mpqc_src_lib_extern_moinfo_molden_moinfo_h
29 #define _mpqc_src_lib_extern_moinfo_molden_moinfo_h
30 
31 #include <vector>
32 #include <string>
33 #include <chemistry/qc/basis/basis.h>
34 #include <chemistry/qc/wfn/rdm.h>
35 #include <math/scmat/abstract.h>
36 
37 namespace sc {
38 
41  public:
42  MOLDEN_ExternReadMOInfo(const std::string& filename);
44  Ref<GaussianBasisSet> basis() const;
45  RefSCMatrix coefs() const;
46  std::vector<unsigned int> orbsym() const;
47 
48  private:
49  Ref<GaussianBasisSet> basis_;
50  RefSCMatrix coefs_;
51  std::vector<unsigned int> orbsym_;
52  };
53 
54 } // end of namespace sc
55 
56 #endif // end of header guard
57 
58 
59 // Local Variables:
60 // mode: c++
61 // c-file-style: "CLJ-CONDENSED"
62 // End:
sc::RefSCMatrix
The RefSCMatrix class is a smart pointer to an SCMatrix specialization.
Definition: matrix.h:135
sc::Ref
A template class that maintains references counts.
Definition: ref.h:361
sc::MOLDEN_ExternReadMOInfo
Reads MO information from a text MOLDEN file.
Definition: molden_moinfo.h:40
sc
Contains all MPQC code up to version 3.
Definition: mpqcin.h:14

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