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: