intcca.h

00001 //
00002 // intcca.h
00003 //
00004 // Copyright (C) 2004 Sandia National Laboratories
00005 //
00006 // Author: Joe Kenny <jpkenny@sandia.gov>
00007 // Maintainer: Joe Kenny
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 #ifndef _chemistry_qc_intcca_intcca_h
00029 #define _chemistry_qc_intcca_intcca_h
00030 
00031 #include <gov_cca.hh>
00032 #include <chemistry/qc/basis/integral.h>
00033 #include <Chemistry_QC_GaussianBasis_IntegralEvaluatorFactory.hh>
00034 #include <Chemistry_Chemistry_Molecule.hh>
00035 #include <chemistry/molecule/molecule.h>
00036 #include <chemistry/qc/basis/transform.h>
00037 #include <chemistry/qc/basis/cartiter.h>
00038 
00039 using namespace Chemistry::QC::GaussianBasis;
00040 
00041 namespace sc {
00042 
00044 class IntegralCCA : public Integral {
00045   private:
00046     int maxl_;
00047     bool use_opaque_;
00048     gov::cca::ComponentID fac_id_;
00049     gov::cca::ConnectionID fac_con_;
00050     Ref<Molecule> sc_molecule_;
00051     Chemistry::Chemistry_Molecule molecule_;
00052     std::string factory_type_;
00053     std::string package_;
00054 
00055     SphericalTransform ***st_;
00056     ISphericalTransform ***ist_;
00057 
00058     void free_transforms();
00059     void initialize_transforms();
00060     IntegralEvaluatorFactory eval_factory_;
00061 
00062   public:
00063 
00065     IntegralCCA(IntegralEvaluatorFactory eval_factory, bool use_opaque,
00066                 const Ref<GaussianBasisSet> &b1=0,
00067                 const Ref<GaussianBasisSet> &b2=0,
00068                 const Ref<GaussianBasisSet> &b3=0,
00069                 const Ref<GaussianBasisSet> &b4=0);
00070 
00071     IntegralCCA(StateIn&);
00072 
00092     IntegralCCA(const Ref<KeyVal>&);
00093 
00094     ~IntegralCCA();
00095 
00096     void save_data_state(StateOut&);
00097 
00098     Integral* clone();
00099    
00100     CartesianIter * new_cartesian_iter(int);
00101     RedundantCartesianIter * new_redundant_cartesian_iter(int);
00102     RedundantCartesianSubIter * new_redundant_cartesian_sub_iter(int);
00103     SphericalTransformIter * new_spherical_transform_iter(int l,
00104                                                           int inv=0,
00105                                                           int subl=-1);
00106     const SphericalTransform * spherical_transform(int l,
00107                                                    int inv=0, int subl=-1);
00108 
00109     Ref<OneBodyInt> overlap();
00110 
00111     Ref<OneBodyInt> kinetic();
00112 
00113     Ref<OneBodyInt> point_charge(const Ref<PointChargeData>& =0);
00114 
00115     Ref<OneBodyInt> nuclear();
00116 
00117     Ref<OneBodyInt> hcore();
00118 
00119     Ref<OneBodyInt> efield_dot_vector(const Ref<EfieldDotVectorData>& =0);
00120 
00121     Ref<OneBodyInt> dipole(const Ref<DipoleData>& =0);
00122 
00123     Ref<OneBodyInt> quadrupole(const Ref<DipoleData>& =0);
00124 
00125     Ref<OneBodyDerivInt> overlap_deriv();
00126                                      
00127     Ref<OneBodyDerivInt> kinetic_deriv();
00128                                      
00129     Ref<OneBodyDerivInt> nuclear_deriv();
00130                                      
00131     Ref<OneBodyDerivInt> hcore_deriv();
00132                                      
00133     Ref<TwoBodyInt> electron_repulsion();
00134 
00135     Ref<TwoBodyDerivInt> electron_repulsion_deriv();
00136 
00137     void set_basis(const Ref<GaussianBasisSet> &b1,
00138                    const Ref<GaussianBasisSet> &b2 = 0,
00139                    const Ref<GaussianBasisSet> &b3 = 0,
00140                    const Ref<GaussianBasisSet> &b4 = 0);
00141 };
00142 
00143 }
00144 
00145 #endif
00146 
00147 // Local Variables:
00148 // mode: c++
00149 // c-file-style: "CLJ"
00150 // End:

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