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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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