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cints/fjt.h
1 //
2 // fjt.h
3 //
4 // Copyright (C) 2001 Edward Valeev
5 //
6 // Author: Edward Valeev <edward.valeev@chemistry.gatech.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 #ifdef __GNUG__
29 #pragma interface
30 #endif
31
32 #ifndef _chemistry_qc_cints_fjt_h
33 #define _chemistry_qc_cints_fjt_h
34
35 #include <util/ref/ref.h>
36
37 class Taylor_Fjt_Eval : public RefCount {
38 private:
39 double **grid; /* Table of "exact" Fm(T) values. Row index corresponds to
40 values of T (max_T+1 rows), column index to values
41 of m (max_m+1 columns) */
42 double delT; /* The step size for T, depends on cutoff */
43 double cutoff; /* Tolerance cutoff used in all computations of Fm(T) */
44 int order_interp; /* Order of (Taylor) interpolation */
45 int max_m; /* Maximum value of m in the table, depends on cutoff
46 and the number of terms in Taylor interpolation */
47 int max_T; /* Maximum index of T in the table, depends on cutoff
48 and m */
49 double *T_crit; /* Maximum T for each row, depends on cutoff;
50 for a given m and T_idx <= max_T_idx[m] use Taylor interpolation,
51 for a given m and T_idx > max_T_idx[m] use the asymptotic formula */
52 double *Fjt_buffer; /* Here computed values of Fj(T) are stored */
53
54 public:
55 Taylor_Fjt_Eval(unsigned int mmax, double accuracy);
56 ~Taylor_Fjt_Eval();
57 double *compute_Fjt(double T, unsigned int l); /* The function which computes a set of Fm(T), 0<=m<=l
58 for given T and l */
59 };
60
61 #endif
62
63 // Local Variables:
64 // mode: c++
65 // c-file-style: "CLJ"
66 // End: