cints.h

大型并行量子化学软件；支持密度泛函（DFT）。可以进行各种量子化学计算。支持CHARMM并行计算。非常具有应用价值。

//
// cints.h
//
// Copyright (C) 2001 Edward Valeev
//
// Author: Edward Valeev <[e-mail]>
// 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_cints_cints_h
#define _chemistry_qc_cints_cints_h

#include <chemistry/qc/basis/integral.h>

namespace sc {

class SphericalTransformCints;
class ISphericalTransformCints;

/** IntegralCints computes integrals between Gaussian basis functions. */
class IntegralCints : public Integral {
  private:
    int maxl_;
    SphericalTransformCints ***st_;
    ISphericalTransformCints ***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:
    IntegralCints(const Ref<GaussianBasisSet> &b1=0,
		  const Ref<GaussianBasisSet> &b2=0,
		  const Ref<GaussianBasisSet> &b3=0,
		  const Ref<GaussianBasisSet> &b4=0);
    IntegralCints(StateIn&);
    IntegralCints(const Ref<KeyVal>&);
    ~IntegralCints();

    void save_data_state(StateOut&);

    Integral* clone();
    
    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_grt(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> hcore();

    Ref<OneBodyInt> efield_dot_vector(const Ref<EfieldDotVectorData>& =0);

    Ref<OneBodyInt> dipole(const Ref<DipoleData>& =0);

    Ref<OneBodyInt> quadrupole(const Ref<DipoleData>& =0);

    Ref<OneBodyDerivInt> overlap_deriv();
                                     
    Ref<OneBodyDerivInt> kinetic_deriv();
                                     
    Ref<OneBodyDerivInt> nuclear_deriv();
                                     
    Ref<OneBodyDerivInt> hcore_deriv();
                                     
    Ref<TwoBodyInt> electron_repulsion();

    Ref<TwoBodyInt> grt();

    Ref<TwoBodyDerivInt> electron_repulsion_deriv();

    void set_basis(const Ref<GaussianBasisSet> &b1,
                   const Ref<GaussianBasisSet> &b2 = 0,
                   const Ref<GaussianBasisSet> &b3 = 0,
                   const Ref<GaussianBasisSet> &b4 = 0);
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End: