MPQC 2.3.1

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intv3.h

    00001 //
    00002 // intv3.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 // these provide integrals using the libintv2 routines
    00029
    00030 #ifndef _chemistry_qc_intv3_intv3_h
    00031 #define _chemistry_qc_intv3_intv3_h
    00032
    00033 #include <chemistry/qc/basis/integral.h>
    00034
    00035 namespace sc {
    00036
    00037 class SphericalTransformV3;
    00038 class ISphericalTransformV3;
    00039
    00041 class IntegralV3 : public Integral {
    00042   private:
    00043     int maxl_;
    00044     SphericalTransformV3 ***st_;
    00045     ISphericalTransformV3 ***ist_;
    00046
    00047     void free_transforms();
    00048     void initialize_transforms();
    00049   public:
    00050     IntegralV3(const Ref<GaussianBasisSet> &b1=0,
    00051                const Ref<GaussianBasisSet> &b2=0,
    00052                const Ref<GaussianBasisSet> &b3=0,
    00053                const Ref<GaussianBasisSet> &b4=0);
    00054     IntegralV3(StateIn&);
    00055     IntegralV3(const Ref<KeyVal>&);
    00056     ~IntegralV3();
    00057
    00058     void save_data_state(StateOut&);
    00059
    00060     Integral* clone();
    00061
    00062     CartesianIter * new_cartesian_iter(int);
    00063     RedundantCartesianIter * new_redundant_cartesian_iter(int);
    00064     RedundantCartesianSubIter * new_redundant_cartesian_sub_iter(int);
    00065     SphericalTransformIter * new_spherical_transform_iter(int l,
    00066                                                           int inv=0,
    00067                                                           int subl=-1);
    00068     const SphericalTransform * spherical_transform(int l,
    00069                                                    int inv=0, int subl=-1);
    00070
    00071     Ref<OneBodyInt> overlap();
    00072
    00073     Ref<OneBodyInt> kinetic();
    00074
    00075     Ref<OneBodyInt> point_charge(const Ref<PointChargeData>& =0);
    00076
    00077     Ref<OneBodyOneCenterInt> point_charge1(const Ref<PointChargeData>&);
    00078
    00079     Ref<OneBodyInt> nuclear();
    00080
    00081     Ref<OneBodyInt> hcore();
    00082
    00083     Ref<OneBodyInt> efield_dot_vector(const Ref<EfieldDotVectorData>& =0);
    00084
    00085     Ref<OneBodyInt> dipole(const Ref<DipoleData>& =0);
    00086
    00087     Ref<OneBodyInt> quadrupole(const Ref<DipoleData>& =0);
    00088
    00089     Ref<OneBodyDerivInt> overlap_deriv();
    00090
    00091     Ref<OneBodyDerivInt> kinetic_deriv();
    00092
    00093     Ref<OneBodyDerivInt> nuclear_deriv();
    00094
    00095     Ref<OneBodyDerivInt> hcore_deriv();
    00096
    00097     Ref<TwoBodyInt> electron_repulsion();
    00098
    00099     Ref<TwoBodyTwoCenterInt> electron_repulsion2();
    00100
    00101     Ref<TwoBodyThreeCenterInt> electron_repulsion3();
    00102
    00103     Ref<TwoBodyDerivInt> electron_repulsion_deriv();
    00104
    00105     void set_basis(const Ref<GaussianBasisSet> &b1,
    00106                    const Ref<GaussianBasisSet> &b2 = 0,
    00107                    const Ref<GaussianBasisSet> &b3 = 0,
    00108                    const Ref<GaussianBasisSet> &b4 = 0);
    00109 };
    00110
    00111 }
    00112
    00113 #endif
    00114
    00115 // Local Variables:
    00116 // mode: c++
    00117 // c-file-style: "CLJ"
    00118 // End: