MPQC  3.0.0-alpha
fixedcoefficient.h
1 //
2 // fixedcoefficient.h
3 //
4 // Copyright (C) 2008 Martin Torheyden
5 //
6 // Author: Martin Torheyden <mtorhey@vt.edu>
7 //
8 // This file is part of the SC Toolkit.
9 //
10 // The SC Toolkit is free software; you can redistribute it and/or modify
11 // it under the terms of the GNU Library General Public License as published by
12 // the Free Software Foundation; either version 2, or (at your option)
13 // any later version.
14 //
15 // The SC Toolkit is distributed in the hope that it will be useful,
16 // but WITHOUT ANY WARRANTY; without even the implied warranty of
17 // MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
18 // GNU Library General Public License for more details.
19 //
20 // You should have received a copy of the GNU Library General Public License
21 // along with the SC Toolkit; see the file COPYING.LIB. If not, write to
22 // the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
23 //
24 // The U.S. Government is granted a limited license as per AL 91-7.
25 //
26 
27 #ifndef _chemistry_qc_mbptr12_fixedcoefficient_h_
28 #define _chemistry_qc_mbptr12_fixedcoefficient_h_
29 
30 #include <util/ref/ref.h>
31 #include <math/scmat/matrix.h>
32 #include <util/misc/scexception.h>
33 #include <chemistry/qc/wfn/spin.h>
34 #include <chemistry/qc/mbptr12/r12technology.h>
35 #include <math/mmisc/pairiter.h>
36 
37 namespace sc {
38 
46  private:
47  SpinCase2 pairspin_;
48  public:
49  CuspConsistentGeminalCoefficient(SpinCase2 pairspin);
55  double C(unsigned int O, unsigned int W,
56  unsigned int P, unsigned int Q);
57 };
58 
59 }
60 
61 #endif /*_chemistry_qc_mbptr12_fixedcoefficient_h_*/
sc::CuspConsistentGeminalCoefficient
Computes fixed coefficients determined according to the cusp conditions for geminal (r12-dependent) f...
Definition: fixedcoefficient.h:45
sc::RefCount
The base class for all reference counted objects.
Definition: ref.h:192
sc::CuspConsistentGeminalCoefficient::C
double C(unsigned int O, unsigned int W, unsigned int P, unsigned int Q)
OW: Indices of geminal generating space PQ: Indices of space from which geminal substitutions are all...
sc
Contains all MPQC code up to version 3.
Definition: mpqcin.h:14

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