intv3.h Source File

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     CartesianIter * new_cartesian_iter(int);
00061     RedundantCartesianIter * new_redundant_cartesian_iter(int);
00062     RedundantCartesianSubIter * new_redundant_cartesian_sub_iter(int);
00063     SphericalTransformIter * new_spherical_transform_iter(int l,
00064                                                           int inv=0,
00065                                                           int subl=-1);
00066     const SphericalTransform * spherical_transform(int l,
00067                                                    int inv=0, int subl=-1);
00068     
00069     Ref<OneBodyInt> overlap();
00070 
00071     Ref<OneBodyInt> kinetic();
00072 
00073     Ref<OneBodyInt> point_charge(const Ref<PointChargeData>& =0);
00074 
00075     Ref<OneBodyInt> nuclear();
00076 
00077     Ref<OneBodyInt> hcore();
00078 
00079     Ref<OneBodyInt> efield_dot_vector(const Ref<EfieldDotVectorData>& =0);
00080 
00081     Ref<OneBodyInt> dipole(const Ref<DipoleData>& =0);
00082 
00083     Ref<OneBodyDerivInt> overlap_deriv();
00084                                      
00085     Ref<OneBodyDerivInt> kinetic_deriv();
00086                                      
00087     Ref<OneBodyDerivInt> nuclear_deriv();
00088                                      
00089     Ref<OneBodyDerivInt> hcore_deriv();
00090                                      
00091     Ref<TwoBodyInt> electron_repulsion();
00092 
00093     Ref<TwoBodyDerivInt> electron_repulsion_deriv();
00094 
00095     void set_basis(const Ref<GaussianBasisSet> &b1,
00096                    const Ref<GaussianBasisSet> &b2 = 0,
00097                    const Ref<GaussianBasisSet> &b3 = 0,
00098                    const Ref<GaussianBasisSet> &b4 = 0);
00099 };
00100 
00101 }
00102 
00103 #endif
00104 
00105 // Local Variables:
00106 // mode: c++
00107 // c-file-style: "CLJ"
00108 // End: