MPQC  3.0.0-alpha
split.h
1 //
2 // split.h
3 //
4 // Copyright (C) 1996 Limit Point Systems, Inc.
5 //
6 // Author: Curtis Janssen <cljanss@limitpt.com>
7 // Maintainer: LPS
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 _chemistry_qc_basis_split_h
29 #define _chemistry_qc_basis_split_h
30 
31 #include <chemistry/qc/basis/gaussbas.h>
32 
33 namespace sc {
34 
39 
40  protected:
41 
42  void split(const Ref<GaussianBasisSet>&,
43  std::string name = std::string());
44 
45  public:
46 
61  SplitBasisSet(const Ref<KeyVal>&);
62 
67  std::string name = std::string());
68 
70 
72 
73  // set to 1 to debug
74  static int debug() { return 0; }
75 
76 };
77 
78 }
79 
80 #endif
81 
82 // Local Variables:
83 // mode: c++
84 // c-file-style: "CLJ"
85 // End:
sc::GaussianBasisSet::name
const std::string & name() const
Return the name of the basis set (is nonnull only if keyword "name" was provided)
Definition: gaussbas.h:482
sc::SplitBasisSet::save_data_state
void save_data_state(StateOut &)
saves this to so
sc::Ref
A template class that maintains references counts.
Definition: ref.h:361
sc::StateIn
Definition: statein.h:79
sc::SplitBasisSet::SplitBasisSet
SplitBasisSet(const Ref< KeyVal > &)
The KeyVal constructor.
sc::SplitBasisSet
The SplitBasisSet class is used to split a basis set's contractions into multiple shells.
Definition: split.h:38
sc::StateOut
Definition: stateout.h:71
sc::GaussianBasisSet
The GaussianBasisSet class is used describe a basis set composed of atomic gaussian orbitals.
Definition: gaussbas.h:141
sc
Contains all MPQC code up to version 3.
Definition: mpqcin.h:14

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