MPQC  3.0.0-alpha
molden.h
1 //
2 // molden.h
3 //
4 // Copyright (C) 2013 MPQC authors
5 //
6 // Author: David Hollman <david.s.hollman@gmail.com
7 // Maintainer: DSH
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 MOLDEN_H_
29 #define MOLDEN_H_
30 
31 #include <util/misc/runnable.h>
32 #include <chemistry/qc/wfn/obwfn.h>
33 #include <chemistry/qc/wfn/orbitalspace.h>
34 
35 
36 // TODO get this right for different types of integrals
37 #define USE_OLD_SOLIDHARM_ORDERING 0
38 #if not USE_OLD_SOLIDHARM_ORDERING // CCA ordering
39 static inline int ipure(int l, int m) { return l+m; }
40 static inline int ipure_molden(int l, int m) { return m<0?2*-m:(m==0?0:2*m-1); }
41 #endif
42 
43 namespace sc {
44 
45 class WriteMolden: public Runnable {
46  private:
47  std::string filename_;
49  Ref<OrbitalSpace> mospace_;
50 
51  void initialize();
52 
53  Ref<Molecule> molecule() { return obwfn_->molecule(); }
54 
55  void write_atoms_section(std::ostream &out);
56  void write_gto_section(std::ostream &out);
57  void write_mo_section(std::ostream &out);
58 
59 #if not USE_OLD_SOLIDHARM_ORDERING
60  std::vector<int> bmap_;
61 #endif
62 
63  public:
76  WriteMolden(const Ref<KeyVal> &);
77 
79  void run();
80 
81 
82 };
83 
84 }
85 
86 #endif /* MOLDEN_H_ */
sc::Ref
A template class that maintains references counts.
Definition: ref.h:361
sc::WriteMolden::WriteMolden
WriteMolden(const Ref< KeyVal > &)
The KeyVal constructor.
sc::Runnable
The Runnable class is a DescribedClass with a pure virtual run member.
Definition: runnable.h:36
sc::WriteMolden::run
void run()
Writes the molden file.
sc::WriteMolden
Definition: molden.h:45
sc
Contains all MPQC code up to version 3.
Definition: mpqcin.h:14

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