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# fjt.h

    00001 //
    00002 // fjt.h
    00003 //
    00004 // Copyright (C) 2001 Edward Valeev
    00005 //
    00006 // Author: Edward Valeev <edward.valeev@chemistry.gatech.edu>
    00007 // Maintainer: EV
    00008 //
    00009 // This file is part of the SC Toolkit.
    00010 //
    00011 // The SC Toolkit is free software; you can redistribute it and/or modify
    00012 // it under the terms of the GNU Library General Public License as published by
    00013 // the Free Software Foundation; either version 2, or (at your option)
    00014 // any later version.
    00015 //
    00016 // The SC Toolkit is distributed in the hope that it will be useful,
    00017 // but WITHOUT ANY WARRANTY; without even the implied warranty of
    00018 // MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
    00019 // GNU Library General Public License for more details.
    00020 //
    00021 // You should have received a copy of the GNU Library General Public License
    00022 // along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
    00023 // the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
    00024 //
    00025 // The U.S. Government is granted a limited license as per AL 91-7.
    00026 //
    00027
    00028 #ifdef __GNUG__
    00029 #pragma interface
    00030 #endif
    00031
    00032 #ifndef _chemistry_qc_cints_fjt_h
    00033 #define _chemistry_qc_cints_fjt_h
    00034
    00035 #include <util/ref/ref.h>
    00036
    00037 class Taylor_Fjt_Eval : public RefCount {
    00038   private:
    00039     double **grid;            /* Table of "exact" Fm(T) values. Row index corresponds to
    00040                                  values of T (max_T+1 rows), column index to values
    00041                                  of m (max_m+1 columns) */
    00042     double delT;              /* The step size for T, depends on cutoff */
    00043     double cutoff;            /* Tolerance cutoff used in all computations of Fm(T) */
    00044     int order_interp;         /* Order of (Taylor) interpolation */
    00045     int max_m;                /* Maximum value of m in the table, depends on cutoff
    00046                                  and the number of terms in Taylor interpolation */
    00047     int max_T;                /* Maximum index of T in the table, depends on cutoff
    00048                                  and m */
    00049     double *T_crit;           /* Maximum T for each row, depends on cutoff;
    00050                                  for a given m and T_idx <= max_T_idx[m] use Taylor interpolation,
    00051                                  for a given m and T_idx > max_T_idx[m] use the asymptotic formula */
    00052     double *Fjt_buffer;       /* Here computed values of Fj(T) are stored */
    00053
    00054   public:
    00055     Taylor_Fjt_Eval(unsigned int mmax, double accuracy);
    00056     ~Taylor_Fjt_Eval();
    00057     double *compute_Fjt(double T, unsigned int l);  /* The function which computes a set of Fm(T), 0<=m<=l
    00058                                                        for given T and l */
    00059 };
    00060
    00061 #endif
    00062
    00063 // Local Variables:
    00064 // mode: c++
    00065 // c-file-style: "CLJ"
    00066 // End: