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int2e.h

00001 // 00002 // int2e.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_int2e_h 00033 #define _chemistry_qc_cints_int2e_h 00034 00035 #include <limits.h> 00036 00037 #include <util/ref/ref.h> 00038 #include <chemistry/qc/basis/basis.h> 00039 #include <chemistry/qc/basis/tbint.h> 00040 00041 namespace sc { 00042 00043 class Integral; 00044 00048 class Int2eCints: public RefCount { 00049 protected: 00050 Integral *integral_; 00051 00052 Ref<GaussianBasisSet> bs1_; 00053 Ref<GaussianBasisSet> bs2_; 00054 Ref<GaussianBasisSet> bs3_; 00055 Ref<GaussianBasisSet> bs4_; 00056 00057 Ref<MessageGrp> grp_; 00058 00059 GaussianShell *int_shell1_; 00060 GaussianShell *int_shell2_; 00061 GaussianShell *int_shell3_; 00062 GaussianShell *int_shell4_; 00063 00064 // Whether shells can be permuted 00065 int permute_; 00066 // Whether redundant integrals are needed or only unique ones 00067 int redundant_; 00068 00069 /*--- Storage related stuff ---*/ 00070 // Available storage 00071 size_t storage_; 00072 // Storage currently used 00073 size_t storage_used_; 00074 // Checks if too much storage is used 00075 void check_storage_() const; 00076 // Reports minimum "significant" storage needed to initialize the Int2e base 00077 static size_t storage_required_(const Ref<GaussianBasisSet>& b1, 00078 const Ref<GaussianBasisSet>& b2 = 0, 00079 const Ref<GaussianBasisSet>& b3 = 0, 00080 const Ref<GaussianBasisSet>& b4 = 0); 00081 00082 /*--- Scratch ---*/ 00083 double *tformbuf_; // stores one partially transformed contraction quartet 00084 00085 /*--- helper functions ---*/ 00086 // cart.->sph.harm. transform functions 00087 void transform_contrquartets_(double *,double *); 00088 // sort from by-contraction-quartet to shell-quartet order 00089 void sort_contrquartets_to_shellquartet_(double *,double *); 00090 // permute perm_ints_ into target_int_buf_ 00091 void permute_target_(double *, double *, int, int, int); 00092 void permute_1234_to_1243_(double *, double *); 00093 void permute_1234_to_2134_(double *, double *); 00094 void permute_1234_to_2143_(double *, double *); 00095 void permute_1234_to_3412_(double *, double *); 00096 void permute_1234_to_3421_(double *, double *); 00097 void permute_1234_to_4312_(double *, double *); 00098 void permute_1234_to_4321_(double *, double *); 00099 // retrieve nonredundant integrals 00100 void get_nonredundant_ints_(double *, double *, int, int, int); 00101 00102 public: 00103 Int2eCints(Integral *, 00104 const Ref<GaussianBasisSet>&, 00105 const Ref<GaussianBasisSet>&, 00106 const Ref<GaussianBasisSet>&, 00107 const Ref<GaussianBasisSet>&, 00108 size_t storage); 00109 ~Int2eCints(); 00110 00112 void init_storage(size_t); 00114 void done_storage(); 00116 size_t storage_used() const { return storage_used_; } 00117 00119 int redundant() const { return redundant_; } 00121 void set_redundant(int flag) { redundant_ = flag; } 00122 00124 int permute() const { return permute_; } 00126 void set_permute(int flag) { permute_ = flag; } 00127 00129 virtual void compute_quartet(int *, int*, int*, int*) =0; 00131 virtual double *buffer(TwoBodyInt::tbint_type = TwoBodyInt::eri) const =0; 00132 00133 Ref<GaussianBasisSet> basis() 00134 { 00135 if (bs1_==bs2_ && bs1_ == bs3_ && bs1_ == bs4_) return bs1_; 00136 return 0; 00137 } 00138 Ref<GaussianBasisSet> basis1() { return bs1_; } 00139 Ref<GaussianBasisSet> basis2() { return bs2_; } 00140 Ref<GaussianBasisSet> basis3() { return bs3_; } 00141 Ref<GaussianBasisSet> basis4() { return bs4_; } 00142 00143 }; 00144 00145 } 00146 00147 #endif 00148 00149 // Local Variables: 00150 // mode: c++ 00151 // c-file-style: "CLJ" 00152 // End:

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