grt.h

00001 //
00002 // grt.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_grt_h
00033 #define _chemistry_qc_cints_grt_h
00034 
00035 #include <limits.h>
00036 
00037 #include <util/ref/ref.h>
00038 #include <chemistry/qc/basis/basis.h>
00039 #include <chemistry/qc/cints/shellpairs.h>
00040 #include <chemistry/qc/intv3/fjt.h>
00041 #include <chemistry/qc/cints/int2e.h>
00042 #include <libr12/libr12.h>
00043 
00044 namespace sc {
00045 
00046 class Integral;
00047 
00049 class GRTCints: public Int2eCints {
00050   private:
00051     // Number of integral types produced
00052 //    static const int num_te_types_ = 4;
00053 #define num_te_types_ 4
00054 
00055     // Storage for target integrals
00056     double *target_ints_buffer_[num_te_types_];
00057 
00058     /*--- Intermediate scratch arrays (may be used in new[] and delete[]) ---*/
00059     double *cart_ints_[num_te_types_];       // cartesian integrals, in by-contraction-quartet order
00060     double *sphharm_ints_;    // transformed integrals, in by-contraction-quartet order
00061     double *perm_ints_;       // redundant target integrals in shell quartet order, shells permuted
00062 
00063     /*--- Pointers to scratch arrays (never used in new[] and delete[]) ---*/
00064     double *prim_ints_[num_te_types_];       // this points to the appropriate location for raw integrals
00065     double *contr_quartets_[num_te_types_];
00066     double *shell_quartet_[num_te_types_];
00067 
00068     /*--- Precomputed data ---*/
00069     Ref<ShellPairsCints> shell_pairs12_;
00070     Ref<ShellPairsCints> shell_pairs34_;
00071 
00072     /*--- Internally used "interfaces" ---*/
00073     struct {
00074       int p12, p34, p13p24;           // flags indicating if functions were permuted
00075       ShellPairCints *shell_pair12, *shell_pair34;   // Shell pairs corresponding to the original
00076                                                      // (before permutation) order of shell
00077       int *op1, *op2, *op3, *op4;     // pointers to the primitive indices in the original order
00079       double A[3], B[3], C[3], D[3];
00080       double AB2, CD2;
00081       int gc1, gc2, gc3, gc4;
00082       int p1, p2, p3, p4;
00083       int am;
00084     } quartet_info_;
00085     void grt_quartet_data_(prim_data *Data, double scale);
00086     /*--- Compute engines ---*/
00087     Libr12_t Libr12_;
00088     Ref<FJT> Fm_Eval_;
00089   
00090   public:
00091     GRTCints(Integral *,
00092              const Ref<GaussianBasisSet>&,
00093              const Ref<GaussianBasisSet>&,
00094              const Ref<GaussianBasisSet>&,
00095              const Ref<GaussianBasisSet>&,
00096              size_t storage);
00097     ~GRTCints();
00098 
00099     double *buffer(TwoBodyInt::tbint_type te_type) const {
00100       if (te_type == TwoBodyInt::eri ||
00101           te_type == TwoBodyInt::r12 ||
00102           te_type == TwoBodyInt::r12t1 ||
00103           te_type == TwoBodyInt::r12t2)
00104         return target_ints_buffer_[te_type];
00105       else
00106         return 0;
00107     }
00108 
00109     static size_t storage_required(const Ref<GaussianBasisSet>& b1,
00110                                    const Ref<GaussianBasisSet>& b2 = 0,
00111                                    const Ref<GaussianBasisSet>& b3 = 0,
00112                                    const Ref<GaussianBasisSet>& b4 = 0);
00113     
00114     // evaluate integrals
00115     void compute_quartet(int*, int*, int*, int*);
00116 };
00117 
00118 #include <chemistry/qc/cints/grt_quartet_data.h>
00119 
00120 /* Libr12StaticInterface is an initializer class for the static part
00121    of libr12's interface (one per executable) */
00122 class Libr12StaticInterface {
00123     bool ready;
00124 
00125     public:
00126     Libr12StaticInterface() { init_libr12_base(); ready = true; }
00127     ~Libr12StaticInterface() { ready = false; }
00128 };
00129 
00130 }
00131 
00132 #endif
00133 
00134 // Local Variables:
00135 // mode: c++
00136 // c-file-style: "CLJ"
00137 // End:

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