mpqc-html/html/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

sc::GenericFockContribution
The GenericFockContribution class provides much of the infrastructure needed by FockContribution spec...
Definition fockbuild.h:491

sc::HSOSHFContribution
Computes components of the Fock matrix necessary for high-spin open-shell calculations (e....
Definition hsoshfcontrib.h:24

sc::HSOSHFContribution::contrib_e_K
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)
Compute the exchange contribution applying no two electron integral permutations.

sc::HSOSHFContribution::contrib_e_J
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)
Compute the Coulomb contribution applying no two electron integral permutations.

sc::HSOSHFContribution::contrib_all_K
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)
Compute the exchange contribution applying all two electron integral permutations.

sc::HSOSHFContribution::contrib_all_J
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)
Compute the Coulomb contribution applying all two electron integral permutations.

sc::Ref
A template class that maintains references counts.
Definition ref.h:361

sc
Contains all MPQC code up to version 3.
Definition mpqcin.h:14