mpqc-docs/v3/hsoshfcontrib_8h_source.html

#ifndef _chemistry_qc_lcao_hsoshfcontrib_h

#define _chemistry_qc_lcao_hsoshfcontrib_h


#include <mpqc_config.h>

#include <util/misc/exenv.h>

#include <chemistry/qc/lcao/fockbuild.h>


namespace sc {


class HSOSHFContribution: public GenericFockContribution {

  public:

    HSOSHFContribution(const Ref<GaussianBasisSet> &f_b1,

                     const Ref<GaussianBasisSet> &f_b2,

                     const Ref<GaussianBasisSet> &p_b,

                     const std::string &fockbuildmatrixtype);

    HSOSHFContribution(const HSOSHFContribution &);

    ~HSOSHFContribution();


    Ref<FockContribution> clone();


    void contrib_e_J(double factor,

                     int I, int J, int K, int L,

                     int nI, int nJ, int nK, int nL,

                     const double * RESTRICT buf);


    void contrib_e_K(double factor,

                     int I, int J, int K, int L,

                     int nI, int nJ, int nK, int nL,

                     const double * RESTRICT buf);


    void contrib_p12_p13p24_J(double factor,

                              int I, int J, int K, int L,

                              int nI, int nJ, int nK, int nL,

                              const double * RESTRICT buf);

    void contrib_p12_p13p24_K(double factor,

                              int I, int J, int K, int L,

                              int nI, int nJ, int nK, int nL,

                              const double * RESTRICT buf);

    void contrib_p34_p13p24_J(double factor,

                              int I, int J, int K, int L,

                              int nI, int nJ, int nK, int nL,

                              const double * RESTRICT buf);

    void contrib_p34_p13p24_K(double factor,

                              int I, int J, int K, int L,

                              int nI, int nJ, int nK, int nL,

                              const double * RESTRICT buf);

    void contrib_p12_p34_J(double factor,

                           int I, int J, int K, int L,

                           int nI, int nJ, int nK, int nL,

                           const double * RESTRICT buf);

    void contrib_p12_p34_K(double factor,

                           int I, int J, int K, int L,

                           int nI, int nJ, int nK, int nL,

                           const double * RESTRICT buf);

    void contrib_p34_J(double factor,

                       int I, int J, int K, int L,

                       int nI, int nJ, int nK, int nL,

                       const double * RESTRICT buf);

    void contrib_p34_K(double factor,

                       int I, int J, int K, int L,

                       int nI, int nJ, int nK, int nL,

                       const double * RESTRICT buf);

    void contrib_p13p24_J(double factor,

                          int I, int J, int K, int L,

                          int nI, int nJ, int nK, int nL,

                          const double * RESTRICT buf);

    void contrib_p13p24_K(double factor,

                          int I, int J, int K, int L,

                          int nI, int nJ, int nK, int nL,

                          const double * RESTRICT buf);


    void contrib_all_J(double factor,

                       int I, int J, int K, int L,

                       int nI, int nJ, int nK, int nL,

                       const double * RESTRICT buf);


    void contrib_all_K(double factor,

                       int I, int J, int K, int L,

                       int nI, int nJ, int nK, int nL,

                       const double * RESTRICT buf);

};


}


#endif