LIBINT  2.6.0
boys_fwd.h
1 /*
2  * Copyright (C) 2004-2019 Edward F. Valeev
3  *
4  * This file is part of Libint.
5  *
6  * Libint is free software: you can redistribute it and/or modify
7  * it under the terms of the GNU Lesser General Public License as published by
8  * the Free Software Foundation, either version 3 of the License, or
9  * (at your option) any later version.
10  *
11  * Libint is distributed in the hope that it will be useful,
12  * but WITHOUT ANY WARRANTY; without even the implied warranty of
13  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
14  * GNU Lesser General Public License for more details.
15  *
16  * You should have received a copy of the GNU Lesser General Public License
17  * along with Libint. If not, see <http://www.gnu.org/licenses/>.
18  *
19  */
20 
21 #ifndef _libint2_src_lib_libint_boysfwd_h_
22 #define _libint2_src_lib_libint_boysfwd_h_
23 
24 namespace libint2 {
25 
26  template<typename Real>
27  struct FmEval_Reference;
28 
29  template<typename Real>
30  struct FmEval_Reference2;
31 
32  template <typename Real>
33  class FmEval_Chebyshev7;
34 
35  template<typename Real, int INTERPOLATION_ORDER>
36  class FmEval_Taylor;
37 
38  template<typename Real>
39  struct TennoGmEval;
40 
41  template<typename Real, int K>
42  struct GaussianGmEval;
43 
44  namespace detail {
46  template <typename CoreEval> struct CoreEvalScratch;
47  } // namespace detail
48 
49  template <typename GmEvalFunction>
50  struct GenericGmEval;
51 
53  namespace os_core_ints {
54  template <typename Real> struct delta_gm_eval;
55  template <typename Real, int K> struct r12_xx_K_gm_eval;
56  template <typename Real> struct erf_coulomb_gm_eval;
57  template <typename Real> struct erfc_coulomb_gm_eval;
58  } // namespace os_core_ints
59 
60  /*
61  * Slater geminal fitting is available only if have LAPACK
62  */
63 #if HAVE_LAPACK
64  template <typename Real>
65  void stg_ng_fit(unsigned int n,
66  Real zeta,
67  std::vector< std::pair<Real, Real> >& geminal,
68  Real xmin = 0.0,
69  Real xmax = 10.0,
70  unsigned int npts = 1001);
71 #endif
72 
73 } // namespace libint2
74 
75 #endif // header guard
Definition: boys_fwd.h:50
Defaults definitions for various parameters assumed by Libint.
Definition: algebra.cc:24
Definition: boys_fwd.h:54