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integral.h // // integral.h --- definition of the Integral class // // 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_integral_h #define _chemistry_qc_basis_integral_h #ifdef __GNUC__ #pragma interface #endif #include <stddef.h> #include <util/state/state.h> #include <util/group/message.h> #include <chemistry/qc/basis/basis.h> #include <chemistry/qc/basis/obint.h> #include <chemistry/qc/basis/tbint.h> namespace sc { class SymmetryOperation; class RefSymmSCMatrix; class ShellRotation; class CartesianIter; class RedundantCartesianIter; class RedundantCartesianSubIter; class SphericalTransformIter; class SphericalTransform; class PointBag_double; class PetiteList; class Integral : public SavableState { protected: Integral(const Ref<GaussianBasisSet> &b1, const Ref<GaussianBasisSet> &b2, const Ref<GaussianBasisSet> &b3, const Ref<GaussianBasisSet> &b4); Ref<GaussianBasisSet> bs1_; Ref<GaussianBasisSet> bs2_; Ref<GaussianBasisSet> bs3_; Ref<GaussianBasisSet> bs4_; // the maximum number of bytes that should be used for // storing intermediates size_t storage_; size_t storage_used_; Ref<MessageGrp> grp_; public: Integral(StateIn&); Integral(const Ref<KeyVal>&); void save_data_state(StateOut&); virtual int equiv(const Ref<Integral> &); void set_storage(size_t i) { storage_=i; }; size_t storage_used() { return storage_used_; } size_t storage_unused(); void adjust_storage(ptrdiff_t s) { storage_used_ += s; } Ref<PetiteList> petite_list(); Ref<PetiteList> petite_list(const Ref<GaussianBasisSet>&); ShellRotation shell_rotation(int am, SymmetryOperation&, int pure=0); virtual void set_basis(const Ref<GaussianBasisSet> &b1, const Ref<GaussianBasisSet> &b2 = 0, const Ref<GaussianBasisSet> &b3 = 0, const Ref<GaussianBasisSet> &b4 = 0); // ///////////////////////////////////////////////////////////////////// // the following must be defined in the specific integral package virtual CartesianIter * new_cartesian_iter(int) =0; virtual RedundantCartesianIter * new_redundant_cartesian_iter(int) =0; virtual RedundantCartesianSubIter * new_redundant_cartesian_sub_iter(int) =0; virtual SphericalTransformIter * new_spherical_transform_iter(int l, int inv=0, int subl=-1) =0; virtual const SphericalTransform * spherical_transform(int l, int inv=0, int subl=-1) =0; virtual Ref<OneBodyInt> overlap() =0; virtual Ref<OneBodyInt> kinetic() =0; virtual Ref<OneBodyInt> point_charge(const Ref<PointChargeData>&) =0; virtual Ref<OneBodyInt> nuclear() = 0; virtual Ref<OneBodyInt> hcore() = 0; virtual Ref<OneBodyInt> efield_dot_vector(const Ref<EfieldDotVectorData>&) =0; virtual Ref<OneBodyInt> dipole(const Ref<DipoleData>&) =0; virtual Ref<OneBodyDerivInt> overlap_deriv() =0; virtual Ref<OneBodyDerivInt> kinetic_deriv() =0; virtual Ref<OneBodyDerivInt> nuclear_deriv() =0; virtual Ref<OneBodyDerivInt> hcore_deriv() =0; virtual Ref<TwoBodyInt> electron_repulsion() =0; virtual Ref<TwoBodyDerivInt> electron_repulsion_deriv() =0; Ref<MessageGrp> messagegrp() { return grp_; } }; } #endif // Local Variables: // mode: c++ // c-file-style: "ETS" // End: