# cints.h

    00001 //
    00002 // cints.h
    00003 //
    00004 // Copyright (C) 2001 Edward Valeev
    00005 //
    00006 // Author: Edward Valeev <edward.valeev@chemistry.gatech.edu>
    00007 // Maintainer: EV
    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 CINTS/libint routines
    00029
    00030 #ifndef _chemistry_qc_cints_cints_h
    00031 #define _chemistry_qc_cints_cints_h
    00032
    00033 #include <chemistry/qc/basis/integral.h>
    00034
    00035 namespace sc {
    00036
    00037 class SphericalTransformCints;
    00038 class ISphericalTransformCints;
    00039
    00041 class IntegralCints : public Integral {
    00042   private:
    00043     int maxl_;
    00044     SphericalTransformCints ***st_;
    00045     ISphericalTransformCints ***ist_;
    00046
    00047     void free_transforms();
    00048     void initialize_transforms();
    00049
    00050     // Check if fully general contractions are present in any of the basis sets
    00051     void check_fullgencon() const;
    00052
    00053   public:
    00054     IntegralCints(const Ref<GaussianBasisSet> &b1=0,
    00055                   const Ref<GaussianBasisSet> &b2=0,
    00056                   const Ref<GaussianBasisSet> &b3=0,
    00057                   const Ref<GaussianBasisSet> &b4=0);
    00058     IntegralCints(StateIn&);
    00059     IntegralCints(const Ref<KeyVal>&);
    00060     ~IntegralCints();
    00061
    00062     void save_data_state(StateOut&);
    00063
    00064     Integral* clone();
    00065
    00066     size_t storage_required_eri(const Ref<GaussianBasisSet> &b1,
    00067                                 const Ref<GaussianBasisSet> &b2 = 0,
    00068                                 const Ref<GaussianBasisSet> &b3 = 0,
    00069                                 const Ref<GaussianBasisSet> &b4 = 0);
    00070     size_t storage_required_grt(const Ref<GaussianBasisSet> &b1,
    00071                                 const Ref<GaussianBasisSet> &b2 = 0,
    00072                                 const Ref<GaussianBasisSet> &b3 = 0,
    00073                                 const Ref<GaussianBasisSet> &b4 = 0);
    00074
    00075     CartesianIter * new_cartesian_iter(int);
    00076     RedundantCartesianIter * new_redundant_cartesian_iter(int);
    00077     RedundantCartesianSubIter * new_redundant_cartesian_sub_iter(int);
    00078     SphericalTransformIter * new_spherical_transform_iter(int l,
    00079                                                           int inv=0,
    00080                                                           int subl=-1);
    00081     const SphericalTransform * spherical_transform(int l,
    00082                                                    int inv=0, int subl=-1);
    00083
    00084     Ref<OneBodyInt> overlap();
    00085
    00086     Ref<OneBodyInt> kinetic();
    00087
    00088     Ref<OneBodyInt> point_charge(const Ref<PointChargeData>& =0);
    00089
    00090     Ref<OneBodyInt> nuclear();
    00091
    00092     Ref<OneBodyInt> hcore();
    00093
    00094     Ref<OneBodyInt> efield_dot_vector(const Ref<EfieldDotVectorData>& =0);
    00095
    00096     Ref<OneBodyInt> dipole(const Ref<DipoleData>& =0);
    00097
    00098     Ref<OneBodyInt> quadrupole(const Ref<DipoleData>& =0);
    00099
    00100     Ref<OneBodyDerivInt> overlap_deriv();
    00101
    00102     Ref<OneBodyDerivInt> kinetic_deriv();
    00103
    00104     Ref<OneBodyDerivInt> nuclear_deriv();
    00105
    00106     Ref<OneBodyDerivInt> hcore_deriv();
    00107
    00108     Ref<TwoBodyInt> electron_repulsion();
    00109
    00110     Ref<TwoBodyInt> grt();
    00111
    00112     Ref<TwoBodyDerivInt> electron_repulsion_deriv();
    00113
    00114     void set_basis(const Ref<GaussianBasisSet> &b1,
    00115                    const Ref<GaussianBasisSet> &b2 = 0,
    00116                    const Ref<GaussianBasisSet> &b3 = 0,
    00117                    const Ref<GaussianBasisSet> &b4 = 0);
    00118 };
    00119
    00120 }
    00121
    00122 #endif
    00123
    00124 // Local Variables:
    00125 // mode: c++
    00126 // c-file-style: "CLJ"
    00127 // End: