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int1e.h

00001 //
00002 // int1e.h
00003 //
00004 // Copyright (C) 1996 Limit Point Systems, Inc.
00005 //
00006 // Author: Curtis Janssen <cljanss@limitpt.com>
00007 // Maintainer: LPS
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_int1e_h
00033 #define _chemistry_qc_int1e_h
00034 
00035 #include <util/ref/ref.h>
00036 #include <chemistry/qc/basis/basis.h>
00037 #include <chemistry/qc/intv3/fjt.h>
00038 #include <chemistry/qc/intv3/array.h>
00039 
00040 class Integral;
00041 
00045 class Int1eV3: public RefCount {
00046   protected:
00047     Integral *integral_;
00048 
00049     Ref<GaussianBasisSet> bs1_;
00050     Ref<GaussianBasisSet> bs2_;
00051     double *fjttable_;
00052     Ref<FJT> fjt_;
00053     int bs1_shell_offset_;
00054     int bs2_shell_offset_;
00055     int bs1_func_offset_;
00056     int bs2_func_offset_;
00057     int bs1_prim_offset_;
00058     int bs2_prim_offset_;
00059 
00060     // statics from comp_1e.c:
00061   protected:
00062     double oo2zeta_a;
00063     double oo2zeta_b;
00064     double sMus;
00065     double sTs;
00066     double xi;
00067     double A[3];
00068     double B[3];
00069     double C[3];
00070     double ss;
00071     double PmA[3];
00072     double PmB[3];
00073     double PmC[3];
00074     double zeta;
00075     double oo2zeta;
00076     GaussianShell *gshell1, *gshell2;
00077     int exponent_weighted;
00078     int scale_shell_result;
00079     double result_scale_factor;
00080     int three_center;
00081     Ref<GaussianBasisSet> third_centers;
00082     int third_centernum;
00083     int init_order;
00084     double *buff;
00085     double *cartesianbuffer;
00086     double *cartesianbuffer_scratch;
00087     int mu;
00088     IntV3Arraydoublep3 inter;
00089     IntV3Arraydoublep3 efield_inter;
00090 
00091   protected:
00092     void accum_shell_1der(
00093         double *buff, int ish, int jsh,
00094         Ref<GaussianBasisSet> dercs, int centernum,
00095         double (Int1eV3::*)(int,int,int,int,int,int,int,int)
00096         );
00097     void accum_shell_block_1der(
00098         double *buff, int ish, int jsh,
00099         Ref<GaussianBasisSet> dercs, int centernum,
00100         void (Int1eV3::*shell_block_function)
00101                                   (int gc1, int a, int gc2, int b,
00102                                    int gcsize2, int gcoff1, int gcoff2,
00103                                    double coef, double *buffer)
00104         );
00105     double comp_shell_overlap(int gc1, int i1, int j1, int k1,
00106                               int gc2, int i2, int j2, int k2);
00107     double comp_prim_overlap(int i1, int j1, int k1,
00108                              int i2, int j2, int k2);
00109     double comp_shell_kinetic(int gc1, int i1, int j1, int k1,
00110                               int gc2, int i2, int j2, int k2);
00111     double comp_prim_kinetic(int i1, int j1, int k1,
00112                              int i2, int j2, int k2);
00113     double comp_shell_nuclear(int gc1, int i1, int j1, int k1,
00114                               int gc2, int i2, int j2, int k2);
00115     void accum_shell_efield(double *buff, int ish, int jsh);
00116     void accum_shell_block_efield(double *buff, int ish, int jsh);
00117     double comp_prim_nuclear(int i1, int j1, int k1,
00118                              int i2, int j2, int k2, int m);
00119     void comp_shell_efield(double *efield,
00120                            int gc1, int i1, int j1, int k1,
00121                            int gc2, int i2, int j2, int k2);
00122     void comp_shell_block_efield(int gc1, int a, int gc2, int b,
00123                                  int gcsize2, int gcoff1, int gcoff2,
00124                                  double coef, double *buffer);
00125     double comp_prim_efield(int xyz, int i1, int j1, int k1,
00126                             int i2, int j2, int k2, int m);
00127     void comp_shell_dipole(double* dipole,
00128                            int gc1, int i1, int j1, int k1,
00129                            int gc2, int i2, int j2, int k2);
00130     double comp_prim_dipole(int im, int jm, int km,
00131                             int i1, int j1, int k1,
00132                             int i2, int j2, int k2);
00133     void comp_shell_block_nuclear(int gc1, int a, int gc2, int b,
00134                                   int gcsize2, int gcoff1, int gcoff2,
00135                                   double coef, double *buffer);
00136     void comp_prim_block_nuclear(int a, int b);
00137     void comp_prim_block_nuclear_build_a(int a, int b, int m);
00138     void comp_prim_block_nuclear_build_b(int b, int m);
00139     void comp_prim_block_efield(int a, int b);
00140     void comp_prim_block_efield_build_a(int a, int b, int m);
00141     void comp_prim_block_efield_build_b(int b, int m);
00142     // routines from comp_1e:
00143   protected:
00144     void int_accum_shell_overlap_1der(int ish, int jsh,
00145                                       Ref<GaussianBasisSet> dercs,
00146                                       int centernum);
00147     void int_done_1e();
00148     void int_initialize_1e(int flags, int order);
00149 #if 0
00150     double int_prim_overlap(shell_t *pshell1, shell_t *pshell2,
00151                             double *pA, double *pB,
00152                             int prim1, int prim2,
00153                             int i1, int j1, int k1,
00154                             int i2, int j2, int k2);
00155 #endif
00156     void int_accum_shell_kinetic(int ish, int jsh);
00157     void int_accum_shell_kinetic_1der(int ish, int jsh,
00158                                       Ref<GaussianBasisSet> dercs,
00159                                       int centernum);
00160     void int_accum_shell_nuclear_1der(int ish, int jsh,
00161                                       Ref<GaussianBasisSet> dercs,
00162                                       int centernum);
00163     void int_accum_shell_nuclear_hfc_1der(int ish, int jsh,
00164                                           Ref<GaussianBasisSet> dercs,
00165                                           int centernum);
00166     void int_accum_shell_nuclear_hf_1der(int ish, int jsh,
00167                                          Ref<GaussianBasisSet> dercs,
00168                                          int centernum);
00169     void int_accum_shell_nuclear_nonhf_1der(int ish, int jsh,
00170                                             Ref<GaussianBasisSet> dercs,
00171                                             int centernum);
00172     void int_accum_shell_efield(int ish, int jsh,
00173                                 double *position);
00174     void int_accum_shell_point_charge(int ish, int jsh,
00175                                       int ncharge, const double* charge,
00176                                       const double*const* position);
00177     void int_shell_nuclear_hf_1der(int ish, int jsh,
00178                                    Ref<GaussianBasisSet> dercs,
00179                                    int centernum);
00180     void int_shell_nuclear_nonhf_1der(int ish, int jsh,
00181                                       Ref<GaussianBasisSet> dercs,
00182                                       int centernum);
00183     void int_accum_shell_dipole(int ish, int jsh,
00184                                 double *com);
00185 
00186     // from offsets.cc
00187   protected:
00188     void int_initialize_offsets1();
00189     void int_done_offsets1();
00190 
00191     // from tformv3.cc
00192   protected:
00193     double *source;
00194     int nsourcemax;
00195     // transform implementation functions:
00196     void transform_init();
00197     void transform_done();
00198     void source_space(int nsource);
00199     void copy_to_source(double *integrals, int nsource);
00200     void do_transform_1e(Integral *integ,
00201                          double *integrals,
00202                          GaussianShell *sh1, GaussianShell *sh2,
00203                          int chunk);
00204     void transform_1e(Integral *integ,
00205                       double *integrals, double *target,
00206                       GaussianShell *sh1, GaussianShell *sh2, int chunk);
00207     void accum_transform_1e(Integral *integ,
00208                             double *integrals, double *target,
00209                             GaussianShell *sh1, GaussianShell *sh2, int chunk);
00210 
00211     // functions for general use outside of tformv3.cc:
00212     void transform_1e(Integral*integ,
00213                       double *integrals, double *target,
00214                       GaussianShell *sh1, GaussianShell *sh2);
00215     void accum_transform_1e(Integral*integ,
00216                             double *integrals, double *target,
00217                             GaussianShell *sh1, GaussianShell *sh2);
00218     void transform_1e_xyz(Integral*integ,
00219                           double *integrals, double *target,
00220                           GaussianShell *sh1, GaussianShell *sh2);
00221     void accum_transform_1e_xyz(Integral*integ,
00222                                 double *integrals, double *target,
00223                                 GaussianShell *sh1, GaussianShell *sh2);
00224 
00225   public:
00226     Int1eV3(Integral *,
00227             const Ref<GaussianBasisSet>&,
00228             const Ref<GaussianBasisSet>&,
00229             int order);
00230     ~Int1eV3();
00231 
00232     double *buffer() { return buff; }
00233     Ref<GaussianBasisSet> basis() { if (bs1_==bs2_) return bs1_; return 0; }
00234     Ref<GaussianBasisSet> basis1() { return bs1_; }
00235     Ref<GaussianBasisSet> basis2() { return bs2_; }
00236 
00237     void kinetic(int ish, int jsh);
00238     void nuclear_slow(int ish, int jsh);
00239     void nuclear(int ish, int jsh);
00240     void overlap(int ish, int jsh);
00241     void hcore(int ish, int jsh);
00242     void efield(int ish, int jsh, double position[3]);
00243     void point_charge(int ish, int jsh,
00244                       int ncharge, const double* charge,
00245                       const double*const* position);
00246     void dipole(int ish, int jsh,
00247                 double *com);
00248 
00249     void hcore_1der(int ish, int jsh,
00250                     int dercs, int centernum);
00251     void kinetic_1der(int ish, int jsh,
00252                       int dercs, int centernum);
00253     void nuclear_1der(int ish, int jsh,
00254                       int dercs, int centernum);
00255     void overlap_1der(int ish, int jsh,
00256                       int dercs, int centernum);
00257 };
00258 
00259 
00260 
00261 #endif
00262 
00263 // Local Variables:
00264 // mode: c++
00265 // c-file-style: "CLJ"
00266 // End:
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