cints/fjt.h
//
// fjt.h
//
// Copyright (C) 2001 Edward Valeev
//
// Author: Edward Valeev <edward.valeev@chemistry.gatech.edu>
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB. If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//
#ifdef __GNUG__
#pragma interface
#endif
#ifndef _chemistry_qc_cints_fjt_h
#define _chemistry_qc_cints_fjt_h
#include <util/ref/ref.h>
class Taylor_Fjt_Eval : public RefCount {
private:
double **grid; /* Table of "exact" Fm(T) values. Row index corresponds to
values of T (max_T+1 rows), column index to values
of m (max_m+1 columns) */
double delT; /* The step size for T, depends on cutoff */
double cutoff; /* Tolerance cutoff used in all computations of Fm(T) */
int order_interp; /* Order of (Taylor) interpolation */
int max_m; /* Maximum value of m in the table, depends on cutoff
and the number of terms in Taylor interpolation */
int max_T; /* Maximum index of T in the table, depends on cutoff
and m */
double *T_crit; /* Maximum T for each row, depends on cutoff;
for a given m and T_idx <= max_T_idx[m] use Taylor interpolation,
for a given m and T_idx > max_T_idx[m] use the asymptotic formula */
double *Fjt_buffer; /* Here computed values of Fj(T) are stored */
public:
Taylor_Fjt_Eval(unsigned int mmax, double accuracy);
~Taylor_Fjt_Eval();
double *compute_Fjt(double T, unsigned int l); /* The function which computes a set of Fm(T), 0<=m<=l
for given T and l */
};
#endif
// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End: