MPQC
2.3.1
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00001 // 00002 // int1e.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_int1e_h 00033 #define _chemistry_qc_cints_int1e_h 00034 00035 #include <util/ref/ref.h> 00036 #include <chemistry/qc/basis/basis.h> 00037 #include <chemistry/qc/basis/obint.h> 00038 #include <chemistry/qc/intv3/fjt.h> 00039 00040 namespace sc { 00041 00042 class Integral; 00043 00046 class Int1eCints: public RefCount { 00047 protected: 00048 Integral *integral_; 00049 00050 Ref<GaussianBasisSet> bs1_; 00051 Ref<GaussianBasisSet> bs2_; 00052 00053 // This was really an afterthought, should have designed better 00054 Ref<DipoleData> multipole_origin_; 00055 Ref<EfieldDotVectorData> EdotV_origin_; 00056 Ref<PointChargeData> Q_origin_; 00057 00058 bool need_overlap_; 00059 bool need_coulomb_; 00060 00061 int ntypes_; // Number of integrals held together 00062 // usually 1, 3 for dipole, 6 for quadrupole, etc. 00063 00064 double *target_ints_buffer_; // buffer of integrals in a shell doublet 00065 int max_doublet_size_; 00066 00067 /*--- Internal scratch ---*/ 00068 double *cart_ints_; // buffer of cartesian integrals in by-contraction-doublets order 00069 double *sphharm_ints_; // buffer of integrals over spherical harmonics in by-contraction-doublets order 00070 double *tformbuf_; // temporary scratch used in cart.->sph.harm. transforms 00071 int max_cart_doublet_size_; 00072 00073 /*--- Pointers to scratch arrays (never used in new[] and delete[]) ---*/ 00074 double *prim_ints_; // this points to the appropriate location for raw integrals 00075 double *contr_doublets_; 00076 double *shell_doublet_; 00077 00078 /*--- Internally used "interfaces" ---*/ 00079 GaussianShell *int_shell1_; 00080 GaussianShell *int_shell2_; 00081 struct { 00082 double A[3], B[3]; 00083 double AB2; 00084 int gc1, gc2; 00085 int p1, p2; 00086 int am; 00087 } doublet_info_; 00088 // Buffers for primitive overlap integrals over 1D Gaussians 00089 double **OIX_, **OIY_, **OIZ_; 00090 // Buffer for primitive nuclear attraction integrals 00091 // Such buffer contains all integrals including intermediates 00092 // These integrals are nonseparable, hence the first and second indices are composite 00093 double ***AI0_; 00094 int indmax_; // that's the range of the first 2 indices of AI0 00095 // Compute engines 00096 void AI_OSrecurs_(double ***AI0, double PA[3], double PB[3], 00097 double PC[3], double gamma, int iang, int jang); 00098 void OI_OSrecurs_(double **OIX, double **OIY, double **OIZ, double PA[3], double PB[3], 00099 double gamma, int lmaxi, int lmaxj); 00100 Ref<FJT> Fm_Eval_; 00101 00102 // tasks common to different types of integral evaluation 00103 void compute_doublet_info_(int, int); 00104 void zero_buffers_(); 00105 void transform_contrquartets_(double *, double *); 00106 void sort_contrdoublets_to_shelldoublet_(double *, double *); 00107 // same tasks, but adapted for the case of several sets of integrals (multipole, etc.) 00108 void zero_buffers_vec_(const int); 00109 void transform_contrquartets_vec_(const int, double *, double *); 00110 void sort_contrdoublets_to_shelldoublet_vec_(const int, double *, double *); 00111 // specialized versions of compute routines 00112 void overlap_full_general_(); 00113 void overlap_sameam_general_(); 00114 void kinetic_full_general_(); 00115 void kinetic_sameam_general_(); 00116 void nuclear_full_general_(); 00117 void nuclear_sameam_general_(); 00118 void hcore_full_general_(); 00119 void hcore_sameam_general_(); 00120 void edipole_full_general_(); 00121 void equadrupole_full_general_(); 00122 00123 // Utility functions 00124 double **init_block_(int, int); // Used to allocate OIXYZ 00125 void free_block_(double **); 00126 double ***init_box_(int, int, int); // Used to allocate AI0; 00127 void free_box_(double ***); 00128 00129 public: 00130 Int1eCints(Integral *, 00131 const Ref<GaussianBasisSet>&, 00132 const Ref<GaussianBasisSet>&, 00133 int order, bool need_overlap, bool need_coulomb, int ntypes); 00134 ~Int1eCints(); 00135 00136 void set_multipole_origin(const Ref<DipoleData>&); 00137 void set_EdotV_origin(const Ref<EfieldDotVectorData>&); 00138 void set_Q_origin(const Ref<PointChargeData>&); 00139 Ref<DipoleData> multipole_origin(); 00140 Ref<EfieldDotVectorData> EdotV_origin(); 00141 Ref<PointChargeData> Q_origin(); 00142 00143 double *buffer() { return target_ints_buffer_; } 00144 Ref<GaussianBasisSet> basis() { if (bs1_==bs2_) return bs1_; return 0; } 00145 Ref<GaussianBasisSet> basis1() { return bs1_; } 00146 Ref<GaussianBasisSet> basis2() { return bs2_; } 00147 00148 void kinetic(int ish, int jsh); 00149 void nuclear(int ish, int jsh); 00150 void overlap(int ish, int jsh); 00151 void hcore(int ish, int jsh); 00152 void edipole(int ish, int jsh); 00153 void equadrupole(int ish, int jsh); 00154 }; 00155 00156 } 00157 00158 #endif 00159 00160 // Local Variables: 00161 // mode: c++ 00162 // c-file-style: "CLJ" 00163 // End: