MPQC: clhfcontrib.h Source File

00001 
00002 #include <scconfig.h>
00003 #include <util/misc/exenv.h>
00004 #include <chemistry/qc/scf/fockbuild.h>
00005 
00006 namespace sc {
00007 
00008 class CLHFContribution: public GenericFockContribution {
00009   public:
00010     CLHFContribution(Ref<GaussianBasisSet> &f_b1,
00011                      Ref<GaussianBasisSet> &f_b2,
00012                      Ref<GaussianBasisSet> &p_b);
00013     CLHFContribution(const CLHFContribution &);
00014     ~CLHFContribution();
00015 
00016     Ref<FockContribution> clone();
00017 
00022     void contrib_e_J(double factor,
00023                      int I, int J, int K, int L,
00024                      int nI, int nJ, int nK, int nL,
00025                      const double * restrictxx buf);
00026 
00031     void contrib_e_K(double factor,
00032                      int I, int J, int K, int L,
00033                      int nI, int nJ, int nK, int nL,
00034                      const double * restrictxx buf);
00035 
00036     void contrib_p12_p13p24_J(double factor,
00037                               int I, int J, int K, int L,
00038                               int nI, int nJ, int nK, int nL,
00039                               const double * restrictxx buf);
00040     void contrib_p12_p13p24_K(double factor,
00041                               int I, int J, int K, int L,
00042                               int nI, int nJ, int nK, int nL,
00043                               const double * restrictxx buf);
00044     void contrib_p34_p13p24_J(double factor,
00045                               int I, int J, int K, int L,
00046                               int nI, int nJ, int nK, int nL,
00047                               const double * restrictxx buf);
00048     void contrib_p34_p13p24_K(double factor,
00049                               int I, int J, int K, int L,
00050                               int nI, int nJ, int nK, int nL,
00051                               const double * restrictxx buf);
00052     void contrib_p12_p34_J(double factor,
00053                            int I, int J, int K, int L,
00054                            int nI, int nJ, int nK, int nL,
00055                            const double * restrictxx buf);
00056     void contrib_p12_p34_K(double factor,
00057                            int I, int J, int K, int L,
00058                            int nI, int nJ, int nK, int nL,
00059                            const double * restrictxx buf);
00060     void contrib_p34_J(double factor,
00061                        int I, int J, int K, int L,
00062                        int nI, int nJ, int nK, int nL,
00063                        const double * restrictxx buf);
00064     void contrib_p34_K(double factor,
00065                        int I, int J, int K, int L,
00066                        int nI, int nJ, int nK, int nL,
00067                        const double * restrictxx buf);
00068     void contrib_p13p24_J(double factor,
00069                           int I, int J, int K, int L,
00070                           int nI, int nJ, int nK, int nL,
00071                           const double * restrictxx buf);
00072     void contrib_p13p24_K(double factor,
00073                           int I, int J, int K, int L,
00074                           int nI, int nJ, int nK, int nL,
00075                           const double * restrictxx buf);
00076 
00080     void contrib_all_J(double factor,
00081                        int I, int J, int K, int L,
00082                        int nI, int nJ, int nK, int nL,
00083                        const double * restrictxx buf);
00084 
00088     void contrib_all_K(double factor,
00089                        int I, int J, int K, int L,
00090                        int nI, int nJ, int nK, int nL,
00091                        const double * restrictxx buf);
00092 };
00093 
00094 }