MPQC  3.0.0-alpha
fjt.h
1 //
2 // fjt.h
3 //
4 // Copyright (C) 2001 Edward Valeev
5 //
6 // Author: Edward Valeev <evaleev@vt.edu>
7 // Maintainer: EV
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_fjt_h
29 #define _chemistry_qc_basis_fjt_h
30 
31 #include <util/ref/ref.h>
32 
33 namespace sc {
34 
36  class Fjt: virtual public RefCount {
37  public:
38  Fjt();
39  ~Fjt();
44  virtual double *values(int J, double T) =0;
45  };
46 
47 #define TAYLOR_INTERPOLATION_ORDER 6
48 #define TAYLOR_INTERPOLATION_AND_RECURSION 0 // compute F_lmax(T) and then iterate down to F_0(T)? Else use interpolation only
49  class Taylor_Fjt : public Fjt {
51  static double relative_zero_;
52  public:
53  static const int max_interp_order = 8;
54 
55  Taylor_Fjt(unsigned int jmax, double accuracy);
56  ~Taylor_Fjt();
58  double *values(int J, double T);
59  private:
60  double **grid_; /* Table of "exact" Fm(T) values. Row index corresponds to
61  values of T (max_T+1 rows), column index to values
62  of m (max_m+1 columns) */
63  double delT_; /* The step size for T, depends on cutoff */
64  double oodelT_; /* 1.0 / delT_, see above */
65  double cutoff_; /* Tolerance cutoff used in all computations of Fm(T) */
66  int interp_order_; /* Order of (Taylor) interpolation */
67  int max_m_; /* Maximum value of m in the table, depends on cutoff
68  and the number of terms in Taylor interpolation */
69  int max_T_; /* Maximum index of T in the table, depends on cutoff
70  and m */
71  double *T_crit_; /* Maximum T for each row, depends on cutoff;
72  for a given m and T_idx <= max_T_idx[m] use Taylor interpolation,
73  for a given m and T_idx > max_T_idx[m] use the asymptotic formula */
74  double *F_; /* Here computed values of Fj(T) are stored */
75 
76  class ExpensiveMath {
77  public:
78  ExpensiveMath(int ifac, int idf);
79  ~ExpensiveMath();
80  double *fac;
81  double *df;
82  };
83  ExpensiveMath ExpMath_;
84  };
85 
88  class FJT: public Fjt {
89  private:
90  double **gtable;
91 
92  int maxj;
93  double *denomarray;
94  double wval_infinity;
95  int itable_infinity;
96 
97  double *int_fjttable;
98 
99  int ngtable() const { return maxj + 7; }
100  public:
101  FJT(int n);
102  ~FJT();
104  double *values(int J, double T);
105  };
106 
107 } // end of namespace sc
108 
109 #endif // header guard
110 
111 // Local Variables:
112 // mode: c++
113 // c-file-style: "CLJ"
114 // End:
sc::Taylor_Fjt::values
double * values(int J, double T)
Implements Fjt::values()
sc::Fjt::values
virtual double * values(int J, double T)=0
Computed F_j(T) for every 0 <= j <= J (total of J+1 doubles).
sc::Fjt
Evaluates the Boys function F_j(T)
Definition: fjt.h:36
sc::Taylor_Fjt
Uses Taylor interpolation of up to 8-th order to compute the Boys function.
Definition: fjt.h:50
sc::FJT::values
double * values(int J, double T)
implementation of Fjt::values()
sc::RefCount
The base class for all reference counted objects.
Definition: ref.h:192
sc::FJT
"Old" intv3 code from Curt Computes F_j(T) using 6-th order Taylor interpolation
Definition: fjt.h:88
sc
Contains all MPQC code up to version 3.
Definition: mpqcin.h:14

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