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obint.h // // obint.h // // Copyright (C) 1996 Limit Point Systems, Inc. // // Author: Curtis Janssen <cljanss@limitpt.com> // Maintainer: LPS // // This file is part of the SC Toolkit. // // The SC Toolkit is free software; you can redistribute it and/or modify // it under the terms of the GNU Library General Public License as published by // the Free Software Foundation; either version 2, or (at your option) // any later version. // // The SC Toolkit is distributed in the hope that it will be useful, // but WITHOUT ANY WARRANTY; without even the implied warranty of // MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the // GNU Library General Public License for more details. // // You should have received a copy of the GNU Library General Public License // along with the SC Toolkit; see the file COPYING.LIB. If not, write to // the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA. // // The U.S. Government is granted a limited license as per AL 91-7. // #ifndef _chemistry_qc_basis_obint_h #define _chemistry_qc_basis_obint_h #ifdef __GNUC__ #pragma interface #endif #include <util/ref/ref.h> #include <util/state/state.h> #include <math/scmat/matrix.h> #include <math/scmat/elemop.h> #include <chemistry/qc/basis/gaussbas.h> #include <chemistry/qc/basis/dercent.h> namespace sc { class Integral; // ////////////////////////////////////////////////////////////////////////// class EfieldDotVectorData: public RefCount { public: double position[3]; double vector[3]; void set_position(double*); void set_vector(double*); }; class DipoleData: public RefCount { public: double origin[3]; DipoleData(double *d) {origin[0]=d[0]; origin[1]=d[1]; origin[2]=d[2];} DipoleData() {origin[0]=origin[1]=origin[2]=0.0;} void set_origin(double*); }; class PointChargeData: public RefCount { private: int ncharges_; const double *charges_; const double *const*positions_; double *alloced_charges_; double **alloced_positions_; public: // If copy_data is 0, the passed positions and charges will // be stored (but not freed). PointChargeData(int ncharge, const double *const*positions, const double *charges, int copy_data = 0); ~PointChargeData(); int ncharges() const { return ncharges_; } const double *charges() const { return charges_; } const double *const*positions() const { return positions_; } }; class OneBodyInt : public RefCount { protected: // this is who created me Integral *integral_; Ref<GaussianBasisSet> bs1_; Ref<GaussianBasisSet> bs2_; double *buffer_; OneBodyInt(Integral *integral, const Ref<GaussianBasisSet>&b1, const Ref<GaussianBasisSet>&b2 = 0); public: virtual ~OneBodyInt(); int nbasis() const; int nbasis1() const; int nbasis2() const; int nshell() const; int nshell1() const; int nshell2() const; Ref<GaussianBasisSet> basis(); Ref<GaussianBasisSet> basis1(); Ref<GaussianBasisSet> basis2(); const double * buffer() const; virtual void compute_shell(int,int) = 0; virtual void reinitialize(); Integral *integral() const { return integral_; } }; // ////////////////////////////////////////////////////////////////////////// class ShellPairIter { private: const double * buf; double scale_; int e12; int index; int ioffset; int joffset; int iend; int jend; int icur; int jcur; public: ShellPairIter(); ~ShellPairIter(); void init(const double * buffer, int ishell, int jshell, int ioff, int joff, int nfunci, int nfuncj, int redund=0, double scale=1.0); void start() { icur=jcur=index=0; } int ready() const { return (icur < iend); } void next() { if (jcur < ((e12)?(icur):((jend)-1))) { index++; jcur++; return; } jcur=0; icur++; index = icur*jend; } int current_i() const { return icur; } int current_j() const { return jcur; } int i() const { return icur+ioffset; } int j() const { return jcur+joffset; } int nint() const { return iend*jend; } double val() const { return buf[index]*scale_; } }; // ////////////////////////////////////////////////////////////////////////// class OneBodyIntIter : public RefCount { protected: Ref<OneBodyInt> obi; // help me obi wan ShellPairIter spi; int redund; int istart; int jstart; int iend; int jend; int icur; int jcur; int ij; public: OneBodyIntIter(); OneBodyIntIter(const Ref<OneBodyInt>&); virtual ~OneBodyIntIter(); virtual void start(int ist=0, int jst=0, int ien=0, int jen=0); virtual void next(); int ready() const { return (icur < iend); } int ishell() const { return icur; } int jshell() const { return jcur; } int ijshell() const { return ij; } int redundant() const { return redund; } void set_redundant(int i) { redund=i; } virtual double scale() const; Ref<OneBodyInt> one_body_int() { return obi; } ShellPairIter& current_pair(); }; // ////////////////////////////////////////////////////////////////////////// class OneBodyIntOp: public SCElementOp { protected: Ref<OneBodyIntIter> iter; public: OneBodyIntOp(const Ref<OneBodyInt>&); OneBodyIntOp(const Ref<OneBodyIntIter>&); virtual ~OneBodyIntOp(); void process(SCMatrixBlockIter&); void process_spec_rect(SCMatrixRectBlock*); void process_spec_ltri(SCMatrixLTriBlock*); void process_spec_rectsub(SCMatrixRectSubBlock*); void process_spec_ltrisub(SCMatrixLTriSubBlock*); int has_side_effects(); }; class OneBody3IntOp: public SCElementOp3 { private: Ref<OneBodyIntIter> iter; public: OneBody3IntOp(const Ref<OneBodyInt>&b); OneBody3IntOp(const Ref<OneBodyIntIter>&); virtual ~OneBody3IntOp(); void process(SCMatrixBlockIter&, SCMatrixBlockIter&, SCMatrixBlockIter&); void process_spec_rect(SCMatrixRectBlock*, SCMatrixRectBlock*, SCMatrixRectBlock*); void process_spec_ltri(SCMatrixLTriBlock*, SCMatrixLTriBlock*, SCMatrixLTriBlock*); int has_side_effects(); int has_side_effects_in_arg1(); int has_side_effects_in_arg2(); }; // ////////////////////////////////////////////////////////////////////////// class OneBodyDerivInt : public RefCount { protected: // this is who created me Integral *integral_; Ref<GaussianBasisSet> bs1; Ref<GaussianBasisSet> bs2; double *buffer_; public: OneBodyDerivInt(Integral *, const Ref<GaussianBasisSet>&b); OneBodyDerivInt(Integral *, const Ref<GaussianBasisSet>&b1, const Ref<GaussianBasisSet>&b2); virtual ~OneBodyDerivInt(); int nbasis() const; int nbasis1() const; int nbasis2() const; int nshell() const; int nshell1() const; int nshell2() const; Ref<GaussianBasisSet> basis(); Ref<GaussianBasisSet> basis1(); Ref<GaussianBasisSet> basis2(); const double * buffer() const; virtual void compute_shell(int ish, int jsh, DerivCenters&) = 0; virtual void compute_shell(int ish, int jsh, int center) = 0; }; } #endif // Local Variables: // mode: c++ // c-file-style: "ETS" // End: