# 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     EfieldDotVectorData() {};
    00053     ~EfieldDotVectorData();
    00054
    00055     double position[3];
    00056     double vector[3];
    00057
    00058     void set_position(double*);
    00059     void set_vector(double*);
    00060 };
    00061
    00062
    00063 class DipoleData: public RefCount
    00064 {
    00065   public:
    00066     double origin[3];
    00067
    00068     DipoleData(double *d) {origin[0]=d[0]; origin[1]=d[1]; origin[2]=d[2];}
    00069     DipoleData() {origin[0]=origin[1]=origin[2]=0.0;}
    00070     ~DipoleData();
    00071     void set_origin(double*);
    00072 };
    00073
    00074
    00075 class PointChargeData: public RefCount
    00076 {
    00077   private:
    00078     int ncharges_;
    00079     const double *charges_;
    00080     const double *const*positions_;
    00081     double *alloced_charges_;
    00082     double **alloced_positions_;
    00083
    00084   public:
    00085     // If copy_data is 0, the passed positions and charges will
    00086     // be stored (but not freed).
    00087     PointChargeData(int ncharge,
    00088                     const double *const*positions, const double *charges,
    00089                     int copy_data = 0);
    00090     ~PointChargeData();
    00091
    00092     int ncharges() const { return ncharges_; }
    00093     const double *charges() const { return charges_; }
    00094     const double *const*positions() const { return positions_; }
    00095 };
    00096
    00097
    00100 class OneBodyInt : public RefCount {
    00101   protected:
    00102     // this is who created me
    00103     Integral *integral_;
    00104
    00105     Ref<GaussianBasisSet> bs1_;
    00106     Ref<GaussianBasisSet> bs2_;
    00107
    00108     double *buffer_;
    00109
    00110     OneBodyInt(Integral *integral,
    00111                const Ref<GaussianBasisSet>&b1,
    00112                const Ref<GaussianBasisSet>&b2 = 0);
    00113
    00114   public:
    00115     virtual ~OneBodyInt();
    00116
    00118     int nbasis() const;
    00119
    00121     int nbasis1() const;
    00123     int nbasis2() const;
    00124
    00126     int nshell() const;
    00127
    00129     int nshell1() const;
    00131     int nshell2() const;
    00132
    00134     Ref<GaussianBasisSet> basis();
    00135
    00137     Ref<GaussianBasisSet> basis1();
    00139     Ref<GaussianBasisSet> basis2();
    00140
    00142     const double * buffer() const;
    00143
    00146     virtual void compute_shell(int,int) = 0;
    00147
    00150     virtual void reinitialize();
    00151
    00154     virtual bool cloneable();
    00155
    00158     virtual Ref<OneBodyInt> clone();
    00159
    00160     Integral *integral() const { return integral_; }
    00161 };
    00162
    00163 // //////////////////////////////////////////////////////////////////////////
    00164
    00167 class OneBodyOneCenterInt : public RefCount {
    00168   protected:
    00169     // this is who created me
    00170     Integral *integral_;
    00171
    00172     Ref<GaussianBasisSet> bs1_;
    00173
    00174     double *buffer_;
    00175
    00176     OneBodyOneCenterInt(Integral *integral,
    00177                const Ref<GaussianBasisSet>&b1);
    00178
    00179   public:
    00180     virtual ~OneBodyOneCenterInt();
    00181
    00183     int nbasis() const;
    00184
    00186     int nbasis1() const;
    00187
    00189     int nshell() const;
    00190
    00192     int nshell1() const;
    00193
    00195     Ref<GaussianBasisSet> basis();
    00196
    00198     Ref<GaussianBasisSet> basis1();
    00199
    00201     const double * buffer() const;
    00202
    00205     virtual void compute_shell(int) = 0;
    00206
    00209     virtual void reinitialize();
    00210
    00213     virtual bool cloneable();
    00214
    00217     virtual Ref<OneBodyOneCenterInt> clone();
    00218
    00219     Integral *integral() const { return integral_; }
    00220 };
    00221
    00222 // //////////////////////////////////////////////////////////////////////////
    00223
    00224 class OneBodyOneCenterWrapper : public OneBodyOneCenterInt {
    00225     Ref<OneBodyInt> ob_;
    00226     int jsh_;
    00227   public:
    00228     OneBodyOneCenterWrapper(const Ref<OneBodyInt>& ob,
    00229                             int sh2 = 0);
    00230     void compute_shell(int);
    00231 };
    00232
    00233 // //////////////////////////////////////////////////////////////////////////
    00234
    00235 class ShellPairIter {
    00236   private:
    00237     const double * buf;
    00238     double scale_;
    00239
    00240     int e12;
    00241
    00242     int index;
    00243
    00244     int ioffset;
    00245     int joffset;
    00246
    00247     int iend;
    00248     int jend;
    00249
    00250     int icur;
    00251     int jcur;
    00252
    00253   public:
    00254     ShellPairIter();
    00255     ~ShellPairIter();
    00256
    00257     void init(const double * buffer, int ishell, int jshell,
    00258               int ioff, int joff, int nfunci, int nfuncj, int redund=0,
    00259               double scale=1.0);
    00260
    00261     void start() { icur=jcur=index=0; }
    00262     int ready() const { return (icur < iend); }
    00263
    00264     void next() {
    00265       if (jcur < ((e12)?(icur):((jend)-1))) {
    00266         index++;
    00267         jcur++;
    00268         return;
    00269       }
    00270
    00271       jcur=0;
    00272       icur++;
    00273
    00274       index = icur*jend;
    00275     }
    00276
    00277     int current_i() const { return icur; }
    00278     int current_j() const { return jcur; }
    00279
    00280     int i() const { return icur+ioffset; }
    00281     int j() const { return jcur+joffset; }
    00282
    00283     int nint() const { return iend*jend; }
    00284
    00285     double val() const { return buf[index]*scale_; }
    00286 };
    00287
    00288 // //////////////////////////////////////////////////////////////////////////
    00289
    00290 class OneBodyIntIter : public RefCount {
    00291   protected:
    00292     Ref<OneBodyInt> obi; // help me obi wan
    00293     ShellPairIter spi;
    00294
    00295     int redund;
    00296
    00297     int istart;
    00298     int jstart;
    00299
    00300     int iend;
    00301     int jend;
    00302
    00303     int icur;
    00304     int jcur;
    00305
    00306     int ij;
    00307
    00308   public:
    00309     OneBodyIntIter();
    00310     OneBodyIntIter(const Ref<OneBodyInt>&);
    00311     virtual ~OneBodyIntIter();
    00312
    00313     virtual void start(int ist=0, int jst=0, int ien=0, int jen=0);
    00314     virtual void next();
    00315
    00316     int ready() const { return (icur < iend); }
    00317
    00318     int ishell() const { return icur; }
    00319     int jshell() const { return jcur; }
    00320
    00321     int ijshell() const { return ij; }
    00322
    00323     int redundant() const { return redund; }
    00324     void set_redundant(int i) { redund=i; }
    00325
    00326     virtual double scale() const;
    00327
    00328     Ref<OneBodyInt> one_body_int() { return obi; }
    00329
    00330     ShellPairIter& current_pair();
    00331
    00332     virtual bool cloneable();
    00333     virtual Ref<OneBodyIntIter> clone();
    00334 };
    00335
    00336
    00337
    00338 // //////////////////////////////////////////////////////////////////////////
    00339
    00340 class OneBodyIntOp: public SCElementOp {
    00341   protected:
    00342     Ref<OneBodyIntIter> iter;
    00343
    00344   public:
    00345     OneBodyIntOp(const Ref<OneBodyInt>&);
    00346     OneBodyIntOp(const Ref<OneBodyIntIter>&);
    00347     virtual ~OneBodyIntOp();
    00348
    00349     void process(SCMatrixBlockIter&);
    00350     void process_spec_rect(SCMatrixRectBlock*);
    00351     void process_spec_ltri(SCMatrixLTriBlock*);
    00352     void process_spec_rectsub(SCMatrixRectSubBlock*);
    00353     void process_spec_ltrisub(SCMatrixLTriSubBlock*);
    00354
    00355     bool cloneable();
    00356     Ref<SCElementOp> clone();
    00357
    00358     int has_side_effects();
    00359 };
    00360
    00361 class OneBody3IntOp: public SCElementOp3 {
    00362   private:
    00363     Ref<OneBodyIntIter> iter;
    00364
    00365   public:
    00366     OneBody3IntOp(const Ref<OneBodyInt>&b);
    00367     OneBody3IntOp(const Ref<OneBodyIntIter>&);
    00368     virtual ~OneBody3IntOp();
    00369
    00370     void process(SCMatrixBlockIter&,
    00371                  SCMatrixBlockIter&,
    00372                  SCMatrixBlockIter&);
    00373     void process_spec_rect(SCMatrixRectBlock*,
    00374                            SCMatrixRectBlock*,
    00375                            SCMatrixRectBlock*);
    00376     void process_spec_ltri(SCMatrixLTriBlock*,
    00377                            SCMatrixLTriBlock*,
    00378                            SCMatrixLTriBlock*);
    00379
    00380     int has_side_effects();
    00381     int has_side_effects_in_arg1();
    00382     int has_side_effects_in_arg2();
    00383
    00384 };
    00385
    00386 // //////////////////////////////////////////////////////////////////////////
    00387
    00390 class OneBodyDerivInt : public RefCount {
    00391   protected:
    00392     // this is who created me
    00393     Integral *integral_;
    00394
    00395     Ref<GaussianBasisSet> bs1;
    00396     Ref<GaussianBasisSet> bs2;
    00397
    00398     double *buffer_;
    00399
    00400   public:
    00401     OneBodyDerivInt(Integral *, const Ref<GaussianBasisSet>&b);
    00402     OneBodyDerivInt(Integral *,
    00403                     const Ref<GaussianBasisSet>&b1,
    00404                     const Ref<GaussianBasisSet>&b2);
    00405     virtual ~OneBodyDerivInt();
    00406
    00408     int nbasis() const;
    00410     int nbasis1() const;
    00412     int nbasis2() const;
    00413
    00415     int nshell() const;
    00417     int nshell1() const;
    00419     int nshell2() const;
    00420
    00422     Ref<GaussianBasisSet> basis();
    00424     Ref<GaussianBasisSet> basis1();
    00426     Ref<GaussianBasisSet> basis2();
    00427
    00430     const double * buffer() const;
    00431
    00434     virtual void compute_shell(int ish, int jsh, DerivCenters&) = 0;
    00437     virtual void compute_shell(int ish, int jsh, int center) = 0;
    00438 };
    00439
    00440 // //////////////////////////////////////////////////////////////////////////
    00441
    00444 class OneBodyOneCenterDerivInt : public RefCount {
    00445   protected:
    00446     // this is who created me
    00447     Integral *integral_;
    00448
    00449     Ref<GaussianBasisSet> bs1;
    00450
    00451     double *buffer_;
    00452
    00453   public:
    00454     OneBodyOneCenterDerivInt(Integral *, const Ref<GaussianBasisSet>&b);
    00455     virtual ~OneBodyOneCenterDerivInt();
    00456
    00458     int nbasis() const;
    00460     int nbasis1() const;
    00461
    00463     int nshell() const;
    00465     int nshell1() const;
    00466
    00468     Ref<GaussianBasisSet> basis();
    00470     Ref<GaussianBasisSet> basis1();
    00471
    00474     const double * buffer() const;
    00475
    00478     virtual void compute_shell(int ish, DerivCenters&) = 0;
    00481     virtual void compute_shell(int ish, int center) = 0;
    00482 };
    00483
    00484 }
    00485
    00486 #endif
    00487
    00488 // Local Variables:
    00489 // mode: c++
    00490 // c-file-style: "ETS"
    00491 // End: