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obint.h

00001 // 00002 // obint.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 #ifndef _chemistry_qc_basis_obint_h 00029 #define _chemistry_qc_basis_obint_h 00030 00031 #ifdef __GNUC__ 00032 #pragma interface 00033 #endif 00034 00035 #include <util/ref/ref.h> 00036 #include <util/state/state.h> 00037 #include <math/scmat/matrix.h> 00038 #include <math/scmat/elemop.h> 00039 00040 #include <chemistry/qc/basis/gaussbas.h> 00041 #include <chemistry/qc/basis/dercent.h> 00042 00043 namespace sc { 00044 00045 class Integral; 00046 00047 // ////////////////////////////////////////////////////////////////////////// 00048 00049 class EfieldDotVectorData: public RefCount 00050 { 00051 public: 00052 double position[3]; 00053 double vector[3]; 00054 00055 void set_position(double*); 00056 void set_vector(double*); 00057 }; 00058 00059 00060 class DipoleData: public RefCount 00061 { 00062 public: 00063 double origin[3]; 00064 00065 DipoleData(double *d) {origin[0]=d[0]; origin[1]=d[1]; origin[2]=d[2];} 00066 DipoleData() {origin[0]=origin[1]=origin[2]=0.0;} 00067 void set_origin(double*); 00068 }; 00069 00070 00071 class PointChargeData: public RefCount 00072 { 00073 private: 00074 int ncharges_; 00075 const double *charges_; 00076 const double *const*positions_; 00077 double *alloced_charges_; 00078 double **alloced_positions_; 00079 00080 public: 00081 // If copy_data is 0, the passed positions and charges will 00082 // be stored (but not freed). 00083 PointChargeData(int ncharge, 00084 const double *const*positions, const double *charges, 00085 int copy_data = 0); 00086 ~PointChargeData(); 00087 00088 int ncharges() const { return ncharges_; } 00089 const double *charges() const { return charges_; } 00090 const double *const*positions() const { return positions_; } 00091 }; 00092 00093 00096 class OneBodyInt : public RefCount { 00097 protected: 00098 // this is who created me 00099 Integral *integral_; 00100 00101 Ref<GaussianBasisSet> bs1_; 00102 Ref<GaussianBasisSet> bs2_; 00103 00104 double *buffer_; 00105 00106 OneBodyInt(Integral *integral, 00107 const Ref<GaussianBasisSet>&b1, 00108 const Ref<GaussianBasisSet>&b2 = 0); 00109 00110 public: 00111 virtual ~OneBodyInt(); 00112 00114 int nbasis() const; 00115 00117 00118 int nbasis1() const; 00119 int nbasis2() const; 00121 00123 int nshell() const; 00124 00126 00127 int nshell1() const; 00128 int nshell2() const; 00130 00132 Ref<GaussianBasisSet> basis(); 00133 00135 00136 Ref<GaussianBasisSet> basis1(); 00137 Ref<GaussianBasisSet> basis2(); 00139 00141 const double * buffer() const; 00142 00145 virtual void compute_shell(int,int) = 0; 00146 00149 virtual void reinitialize(); 00150 00153 virtual bool cloneable(); 00154 00157 virtual Ref<OneBodyInt> clone(); 00158 00159 Integral *integral() const { return integral_; } 00160 }; 00161 00162 00163 00164 // ////////////////////////////////////////////////////////////////////////// 00165 00166 class ShellPairIter { 00167 private: 00168 const double * buf; 00169 double scale_; 00170 00171 int e12; 00172 00173 int index; 00174 00175 int ioffset; 00176 int joffset; 00177 00178 int iend; 00179 int jend; 00180 00181 int icur; 00182 int jcur; 00183 00184 public: 00185 ShellPairIter(); 00186 ~ShellPairIter(); 00187 00188 void init(const double * buffer, int ishell, int jshell, 00189 int ioff, int joff, int nfunci, int nfuncj, int redund=0, 00190 double scale=1.0); 00191 00192 void start() { icur=jcur=index=0; } 00193 int ready() const { return (icur < iend); } 00194 00195 void next() { 00196 if (jcur < ((e12)?(icur):((jend)-1))) { 00197 index++; 00198 jcur++; 00199 return; 00200 } 00201 00202 jcur=0; 00203 icur++; 00204 00205 index = icur*jend; 00206 } 00207 00208 int current_i() const { return icur; } 00209 int current_j() const { return jcur; } 00210 00211 int i() const { return icur+ioffset; } 00212 int j() const { return jcur+joffset; } 00213 00214 int nint() const { return iend*jend; } 00215 00216 double val() const { return buf[index]*scale_; } 00217 }; 00218 00219 // ////////////////////////////////////////////////////////////////////////// 00220 00221 class OneBodyIntIter : public RefCount { 00222 protected: 00223 Ref<OneBodyInt> obi; // help me obi wan 00224 ShellPairIter spi; 00225 00226 int redund; 00227 00228 int istart; 00229 int jstart; 00230 00231 int iend; 00232 int jend; 00233 00234 int icur; 00235 int jcur; 00236 00237 int ij; 00238 00239 public: 00240 OneBodyIntIter(); 00241 OneBodyIntIter(const Ref<OneBodyInt>&); 00242 virtual ~OneBodyIntIter(); 00243 00244 virtual void start(int ist=0, int jst=0, int ien=0, int jen=0); 00245 virtual void next(); 00246 00247 int ready() const { return (icur < iend); } 00248 00249 int ishell() const { return icur; } 00250 int jshell() const { return jcur; } 00251 00252 int ijshell() const { return ij; } 00253 00254 int redundant() const { return redund; } 00255 void set_redundant(int i) { redund=i; } 00256 00257 virtual double scale() const; 00258 00259 Ref<OneBodyInt> one_body_int() { return obi; } 00260 00261 ShellPairIter& current_pair(); 00262 00263 virtual bool cloneable(); 00264 virtual Ref<OneBodyIntIter> clone(); 00265 }; 00266 00267 00268 00269 // ////////////////////////////////////////////////////////////////////////// 00270 00271 class OneBodyIntOp: public SCElementOp { 00272 protected: 00273 Ref<OneBodyIntIter> iter; 00274 00275 public: 00276 OneBodyIntOp(const Ref<OneBodyInt>&); 00277 OneBodyIntOp(const Ref<OneBodyIntIter>&); 00278 virtual ~OneBodyIntOp(); 00279 00280 void process(SCMatrixBlockIter&); 00281 void process_spec_rect(SCMatrixRectBlock*); 00282 void process_spec_ltri(SCMatrixLTriBlock*); 00283 void process_spec_rectsub(SCMatrixRectSubBlock*); 00284 void process_spec_ltrisub(SCMatrixLTriSubBlock*); 00285 00286 bool cloneable(); 00287 Ref<SCElementOp> clone(); 00288 00289 int has_side_effects(); 00290 }; 00291 00292 class OneBody3IntOp: public SCElementOp3 { 00293 private: 00294 Ref<OneBodyIntIter> iter; 00295 00296 public: 00297 OneBody3IntOp(const Ref<OneBodyInt>&b); 00298 OneBody3IntOp(const Ref<OneBodyIntIter>&); 00299 virtual ~OneBody3IntOp(); 00300 00301 void process(SCMatrixBlockIter&, 00302 SCMatrixBlockIter&, 00303 SCMatrixBlockIter&); 00304 void process_spec_rect(SCMatrixRectBlock*, 00305 SCMatrixRectBlock*, 00306 SCMatrixRectBlock*); 00307 void process_spec_ltri(SCMatrixLTriBlock*, 00308 SCMatrixLTriBlock*, 00309 SCMatrixLTriBlock*); 00310 00311 int has_side_effects(); 00312 int has_side_effects_in_arg1(); 00313 int has_side_effects_in_arg2(); 00314 00315 }; 00316 00317 // ////////////////////////////////////////////////////////////////////////// 00318 00321 class OneBodyDerivInt : public RefCount { 00322 protected: 00323 // this is who created me 00324 Integral *integral_; 00325 00326 Ref<GaussianBasisSet> bs1; 00327 Ref<GaussianBasisSet> bs2; 00328 00329 double *buffer_; 00330 00331 public: 00332 OneBodyDerivInt(Integral *, const Ref<GaussianBasisSet>&b); 00333 OneBodyDerivInt(Integral *, 00334 const Ref<GaussianBasisSet>&b1, 00335 const Ref<GaussianBasisSet>&b2); 00336 virtual ~OneBodyDerivInt(); 00337 00339 int nbasis() const; 00341 00342 int nbasis1() const; 00343 int nbasis2() const; 00345 00347 int nshell() const; 00349 00350 int nshell1() const; 00351 int nshell2() const; 00353 00355 Ref<GaussianBasisSet> basis(); 00357 00358 Ref<GaussianBasisSet> basis1(); 00359 Ref<GaussianBasisSet> basis2(); 00361 00364 const double * buffer() const; 00365 00369 virtual void compute_shell(int ish, int jsh, DerivCenters&) = 0; 00370 virtual void compute_shell(int ish, int jsh, int center) = 0; 00372 }; 00373 00374 } 00375 00376 #endif 00377 00378 // Local Variables: 00379 // mode: c++ 00380 // c-file-style: "ETS" 00381 // End:

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