00001
00002
00003
00004
00005
00006
00007
00008
00009
00010
00011
00012
00013
00014
00015
00016
00017
00018
00019
00020
00021
00022
00023
00024
00025
00026
00027
00028 #ifndef _chemistry_qc_cints_tbint_h
00029 #define _chemistry_qc_cints_tbint_h
00030
00031 #include <chemistry/qc/basis/tbint.h>
00032 #include <chemistry/qc/cints/int2e.h>
00033
00034 namespace sc {
00035
00036
00037 typedef enum {erieval = 0, grteval = 1, greval = 2} tbinteval;
00038
00040 class TwoBodyIntCints : public TwoBodyInt {
00041 protected:
00042 Ref<Int2eCints> int2ecints_;
00043
00044 public:
00045 TwoBodyIntCints(Integral*integral,
00046 const Ref<GaussianBasisSet>&b1,
00047 const Ref<GaussianBasisSet>&b2,
00048 const Ref<GaussianBasisSet>&b3,
00049 const Ref<GaussianBasisSet>&b4,
00050 size_t storage, tbinteval int2etype);
00051 ~TwoBodyIntCints();
00052
00053 int log2_shell_bound(int,int,int,int);
00054 void compute_shell(int,int,int,int);
00055
00056 size_t used_storage() const { return int2ecints_->storage_used(); }
00057 void set_integral_storage(size_t storage);
00058
00059 const double *buffer(tbint_type te_type) const {
00060 return int2ecints_->buffer(te_type);
00061 }
00062 };
00063
00066 class TwoBodyDerivIntCints : public TwoBodyDerivInt {
00067 protected:
00068 Ref<Int2eCints> int2ecints_;
00069
00070 public:
00071 TwoBodyDerivIntCints(Integral*integral,
00072 const Ref<GaussianBasisSet>&b1,
00073 const Ref<GaussianBasisSet>&b2,
00074 const Ref<GaussianBasisSet>&b3,
00075 const Ref<GaussianBasisSet>&b4,
00076 size_t storage, tbinteval int2etype);
00077 ~TwoBodyDerivIntCints();
00078
00079 int log2_shell_bound(int,int,int,int);
00080 void compute_shell(int,int,int,int,DerivCenters&);
00081
00082 size_t used_storage() const { return int2ecints_->storage_used(); }
00083 };
00084
00085 }
00086
00087 #endif
00088
00089
00090
00091
00092