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:

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