MPQC  2.3.1
integral.h
1 //
2 // integral.h --- definition of the Integral class
3 //
4 // Copyright (C) 1996 Limit Point Systems, Inc.
5 //
6 // Author: Edward Seidl <seidl@janed.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_integral_h
29 #define _chemistry_qc_basis_integral_h
30 
31 #ifdef __GNUC__
32 #pragma interface
33 #endif
34 
35 #include <stddef.h>
36 
37 #include <util/state/state.h>
38 #include <util/group/message.h>
39 #include <chemistry/qc/basis/basis.h>
40 #include <chemistry/qc/basis/obint.h>
41 #include <chemistry/qc/basis/tbint.h>
42 
43 namespace sc {
44 
45 class SymmetryOperation;
46 class RefSymmSCMatrix;
47 class ShellRotation;
48 class CartesianIter;
49 class RedundantCartesianIter;
50 class RedundantCartesianSubIter;
51 class SphericalTransformIter;
52 class SphericalTransform;
53 class PointBag_double;
54 class PetiteList;
55 
58 class Integral : public SavableState {
59  protected:
63  const Ref<GaussianBasisSet> &b2,
64  const Ref<GaussianBasisSet> &b3,
65  const Ref<GaussianBasisSet> &b4);
70 
71  // the maximum number of bytes that should be used for
72  // storing intermediates
73  size_t storage_;
74  size_t storage_used_;
75 
76  Ref<MessageGrp> grp_;
77  public:
79  Integral(StateIn&);
81  Integral(const Ref<KeyVal>&);
82 
83  virtual ~Integral();
84 
86 
94  static Integral* initial_integral(int &argc, char **argv);
96  static void set_default_integral(const Ref<Integral>&);
100  virtual Integral* clone() =0;
101 
104  virtual int equiv(const Ref<Integral> &);
105 
107  void set_storage(size_t i) { storage_=i; };
109  size_t storage_used() { return storage_used_; }
111  size_t storage_unused();
114  virtual size_t storage_required_eri(const Ref<GaussianBasisSet> &b1,
115  const Ref<GaussianBasisSet> &b2 = 0,
116  const Ref<GaussianBasisSet> &b3 = 0,
117  const Ref<GaussianBasisSet> &b4 = 0);
120  virtual size_t storage_required_grt(const Ref<GaussianBasisSet> &b1,
121  const Ref<GaussianBasisSet> &b2 = 0,
122  const Ref<GaussianBasisSet> &b3 = 0,
123  const Ref<GaussianBasisSet> &b4 = 0);
126  virtual size_t storage_required_eri_deriv(const Ref<GaussianBasisSet> &b1,
127  const Ref<GaussianBasisSet> &b2 = 0,
128  const Ref<GaussianBasisSet> &b3 = 0,
129  const Ref<GaussianBasisSet> &b4 = 0);
130 
133  void adjust_storage(ptrdiff_t s) { storage_used_ += s; }
134 
141  ShellRotation shell_rotation(int am, SymmetryOperation&, int pure=0);
142 
144  virtual void set_basis(const Ref<GaussianBasisSet> &b1,
145  const Ref<GaussianBasisSet> &b2 = 0,
146  const Ref<GaussianBasisSet> &b3 = 0,
147  const Ref<GaussianBasisSet> &b4 = 0);
148 
149  // /////////////////////////////////////////////////////////////////////
150  // the following must be defined in the specific integral package
151 
154  virtual CartesianIter * new_cartesian_iter(int) =0;
164  virtual SphericalTransformIter *
166  int inv=0, int subl=-1) =0;
169  virtual const SphericalTransform *
170  spherical_transform(int l,
171  int inv=0, int subl=-1) =0;
172 
174  virtual Ref<OneBodyInt> overlap() =0;
175 
177  virtual Ref<OneBodyInt> kinetic() =0;
178 
182 
186 
191  virtual Ref<OneBodyInt> nuclear() = 0;
192 
194  virtual Ref<OneBodyInt> hcore() = 0;
195 
199 
202  virtual Ref<OneBodyInt> dipole(const Ref<DipoleData>&) =0;
203 
206  virtual Ref<OneBodyInt> quadrupole(const Ref<DipoleData>&) =0;
207 
209  virtual Ref<OneBodyDerivInt> overlap_deriv() =0;
210 
212  virtual Ref<OneBodyDerivInt> kinetic_deriv() =0;
213 
215  virtual Ref<OneBodyDerivInt> nuclear_deriv() =0;
216 
218  virtual Ref<OneBodyDerivInt> hcore_deriv() =0;
219 
223 
227 
231 
235 
237  virtual Ref<TwoBodyInt> electron_repulsion() =0;
238 
241 
248  virtual Ref<TwoBodyInt> grt();
249 
251  Ref<MessageGrp> messagegrp() { return grp_; }
252 };
253 
254 }
255 
256 #endif
257 
258 // Local Variables:
259 // mode: c++
260 // c-file-style: "ETS"
261 // End:

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