libint2.h

//
// libint2.h
//
// Copyright (C) 2001 Edward Valeev
//
// Author: Edward Valeev <evaleev@vt.edu>
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//
 
// these provide integrals using the CINTS/libint routines
 
#ifndef _chemistry_qc_libint2_libint2_h
#define _chemistry_qc_libint2_libint2_h
 
#include <chemistry/qc/basis/integral.h>
 
namespace sc {
 
class SphericalTransformLibint2;
class ISphericalTransformLibint2;
 
class IntegralLibint2 : public Integral {
  private:
    int maxl_;
    SphericalTransformLibint2 ***st_;
    ISphericalTransformLibint2 ***ist_;
 
    void free_transforms();
    void initialize_transforms();
 
    // Check if fully general contractions are present in any of the basis sets
    void check_fullgencon() const;
 
  public:
    IntegralLibint2(const Ref<GaussianBasisSet> &b1=0,
          const Ref<GaussianBasisSet> &b2=0,
          const Ref<GaussianBasisSet> &b3=0,
          const Ref<GaussianBasisSet> &b4=0);
    IntegralLibint2(StateIn&);
    IntegralLibint2(const Ref<KeyVal>&);
    ~IntegralLibint2();
 
    void save_data_state(StateOut&);
 
    Integral* clone();
 
    CartesianOrdering cartesian_ordering() const;
 
    size_t storage_required_eri(const Ref<GaussianBasisSet> &b1,
                const Ref<GaussianBasisSet> &b2 = 0,
                const Ref<GaussianBasisSet> &b3 = 0,
                const Ref<GaussianBasisSet> &b4 = 0);
    size_t storage_required_g12(const Ref<GaussianBasisSet> &b1,
                const Ref<GaussianBasisSet> &b2 = 0,
                const Ref<GaussianBasisSet> &b3 = 0,
                const Ref<GaussianBasisSet> &b4 = 0);
    size_t storage_required_g12nc(const Ref<GaussianBasisSet> &b1,
                  const Ref<GaussianBasisSet> &b2 = 0,
                  const Ref<GaussianBasisSet> &b3 = 0,
                  const Ref<GaussianBasisSet> &b4 = 0);
    size_t storage_required_g12dkh(const Ref<GaussianBasisSet> &b1,
                  const Ref<GaussianBasisSet> &b2 = 0,
                  const Ref<GaussianBasisSet> &b3 = 0,
                  const Ref<GaussianBasisSet> &b4 = 0);
 
    CartesianIter * new_cartesian_iter(int);
    RedundantCartesianIter * new_redundant_cartesian_iter(int);
    RedundantCartesianSubIter * new_redundant_cartesian_sub_iter(int);
    SphericalTransformIter * new_spherical_transform_iter(int l,
                                                          int inv=0,
                                                          int subl=-1);
    const SphericalTransform * spherical_transform(int l,
                                                   int inv=0, int subl=-1);
 
    Ref<OneBodyInt> overlap();
 
    Ref<OneBodyInt> kinetic();
 
    Ref<OneBodyInt> point_charge(const Ref<PointChargeData>& =0);
 
    Ref<OneBodyInt> nuclear();
 
    Ref<OneBodyInt> p4();
 
    Ref<OneBodyInt> hcore();
 
    Ref<OneBodyInt> efield(const Ref<IntParamsOrigin>&);
 
    Ref<OneBodyInt> efield_dot_vector(const Ref<EfieldDotVectorData>& =0);
 
    Ref<OneBodyInt> efield_gradient(const Ref<IntParamsOrigin>&);
 
    Ref<OneBodyInt> dipole(const Ref<IntParamsOrigin>& =0);
 
    Ref<OneBodyInt> quadrupole(const Ref<IntParamsOrigin>& =0);
 
    Ref<OneBodyDerivInt> overlap_deriv();
 
    Ref<OneBodyDerivInt> kinetic_deriv();
 
    Ref<OneBodyDerivInt> nuclear_deriv();
 
    Ref<OneBodyDerivInt> hcore_deriv();
 
    Ref<TwoBodyInt> electron_repulsion();
    Ref<TwoBodyThreeCenterInt> electron_repulsion3();
    Ref<TwoBodyTwoCenterInt> electron_repulsion2();
 
    Ref<TwoBodyDerivInt> electron_repulsion_deriv();
 
    Ref<TwoBodyInt> g12_4(const Ref<IntParamsG12>& p);
 
    Ref<TwoBodyInt> g12nc_4(const Ref<IntParamsG12>& p);
    Ref<TwoBodyThreeCenterInt> g12nc_3(const Ref<IntParamsG12>& p);
    Ref<TwoBodyTwoCenterInt> g12nc_2(const Ref<IntParamsG12>& p);
 
    Ref<TwoBodyInt> g12dkh_4(const Ref<IntParamsG12>& p);
 
    Ref<TwoBodyInt> r120g12_4(const Ref<IntParamsG12>& p);
    Ref<TwoBodyThreeCenterInt> r120g12_3(const Ref<IntParamsG12>& p);
    Ref<TwoBodyTwoCenterInt> r120g12_2(const Ref<IntParamsG12>& p);
 
    Ref<TwoBodyInt> r12m1g12_4(const Ref<IntParamsG12>& p);
    Ref<TwoBodyThreeCenterInt> r12m1g12_3(const Ref<IntParamsG12>& p);
    Ref<TwoBodyTwoCenterInt> r12m1g12_2(const Ref<IntParamsG12>& p);
 
    Ref<TwoBodyInt> g12t1g12_4(const Ref<IntParamsG12>& p);
    Ref<TwoBodyThreeCenterInt> g12t1g12_3(const Ref<IntParamsG12>& p);
    Ref<TwoBodyTwoCenterInt> g12t1g12_2(const Ref<IntParamsG12>& p);
 
    Ref<TwoBodyInt> delta_function_4();
    Ref<TwoBodyThreeCenterInt> delta_function_3();
    Ref<TwoBodyTwoCenterInt> delta_function_2();
 
    void set_basis(const Ref<GaussianBasisSet> &b1,
                   const Ref<GaussianBasisSet> &b2 = 0,
                   const Ref<GaussianBasisSet> &b3 = 0,
                   const Ref<GaussianBasisSet> &b4 = 0);
};
 
/* Libint2StaticInterface is an initializer class for the static part
   of libint's interface (one per executable) */
class Libint2StaticInterface {
    bool ready;
 
    public:
    Libint2StaticInterface();
    ~Libint2StaticInterface() { ready = false; }
};
 
}
 
#endif
 
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