MPQC 2.3.1

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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: