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tbint.h // // tbint.h // // Copyright (C) 1996 Limit Point Systems, Inc. // // Author: Edward Seidl <seidl@janed.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_tbint_h #define _chemistry_qc_basis_tbint_h #ifdef __GNUC__ #pragma interface #endif #include <util/ref/ref.h> #include <util/group/message.h> #include <chemistry/qc/basis/gaussbas.h> #include <chemistry/qc/basis/dercent.h> namespace sc { // ////////////////////////////////////////////////////////////////////////// class Integral; class TwoBodyInt : public RefCount { protected: // this is who created me Integral *integral_; Ref<GaussianBasisSet> bs1_; Ref<GaussianBasisSet> bs2_; Ref<GaussianBasisSet> bs3_; Ref<GaussianBasisSet> bs4_; double *buffer_; int redundant_; TwoBodyInt(Integral *integral, const Ref<GaussianBasisSet>&bs1, const Ref<GaussianBasisSet>&bs2, const Ref<GaussianBasisSet>&bs3, const Ref<GaussianBasisSet>&bs4); public: virtual ~TwoBodyInt(); int nbasis() const; int nbasis1() const; int nbasis2() const; int nbasis3() const; int nbasis4() const; int nshell() const; int nshell1() const; int nshell2() const; int nshell3() const; int nshell4() const; Ref<GaussianBasisSet> basis(); Ref<GaussianBasisSet> basis1(); Ref<GaussianBasisSet> basis2(); Ref<GaussianBasisSet> basis3(); Ref<GaussianBasisSet> basis4(); const double * buffer() const; virtual void compute_shell(int,int,int,int) = 0; virtual int log2_shell_bound(int= -1,int= -1,int= -1,int= -1) = 0; int redundant() const { return redundant_; } void set_redundant(int i) { redundant_ = i; } virtual void set_integral_storage(size_t storage); Integral *integral() const { return integral_; } }; // ////////////////////////////////////////////////////////////////////////// class ShellQuartetIter { protected: const double * buf; double scale_; int redund_; int e12; int e34; int e13e24; int index; int istart; int jstart; int kstart; int lstart; int iend; int jend; int kend; int lend; int icur; int jcur; int kcur; int lcur; int i_; int j_; int k_; int l_; public: ShellQuartetIter(); virtual ~ShellQuartetIter(); virtual void init(const double *, int, int, int, int, int, int, int, int, int, int, int, int, double, int); virtual void start(); virtual void next(); int ready() const { return icur < iend; } int i() const { return i_; } int j() const { return j_; } int k() const { return k_; } int l() const { return l_; } int nint() const { return iend*jend*kend*lend; } double val() const { return buf[index]*scale_; } }; class TwoBodyIntIter { protected: Ref<TwoBodyInt> tbi; ShellQuartetIter sqi; int iend; int icur; int jcur; int kcur; int lcur; public: TwoBodyIntIter(); TwoBodyIntIter(const Ref<TwoBodyInt>&); virtual ~TwoBodyIntIter(); virtual void start(); virtual void next(); int ready() const { return (icur < iend); } int ishell() const { return icur; } int jshell() const { return jcur; } int kshell() const { return kcur; } int lshell() const { return lcur; } virtual double scale() const; ShellQuartetIter& current_quartet(); }; // ////////////////////////////////////////////////////////////////////////// class TwoBodyDerivInt : public RefCount { protected: // this is who created me Integral *integral_; Ref<GaussianBasisSet> bs1_; Ref<GaussianBasisSet> bs2_; Ref<GaussianBasisSet> bs3_; Ref<GaussianBasisSet> bs4_; double *buffer_; TwoBodyDerivInt(Integral* integral, const Ref<GaussianBasisSet>&b1, const Ref<GaussianBasisSet>&b2, const Ref<GaussianBasisSet>&b3, const Ref<GaussianBasisSet>&b4); public: virtual ~TwoBodyDerivInt(); int nbasis() const; int nbasis1() const; int nbasis2() const; int nbasis3() const; int nbasis4() const; int nshell() const; int nshell1() const; int nshell2() const; int nshell3() const; int nshell4() const; Ref<GaussianBasisSet> basis(); Ref<GaussianBasisSet> basis1(); Ref<GaussianBasisSet> basis2(); Ref<GaussianBasisSet> basis3(); Ref<GaussianBasisSet> basis4(); const double * buffer() const; virtual void compute_shell(int,int,int,int,DerivCenters&) = 0; virtual int log2_shell_bound(int= -1,int= -1,int= -1,int= -1) = 0; }; } #endif // Local Variables: // mode: c++ // c-file-style: "ETS" // End: