28 #ifndef _chemistry_qc_cints_tbint_h 29 #define _chemistry_qc_cints_tbint_h 31 #include <chemistry/qc/basis/tbint.h> 32 #include <chemistry/qc/cints/int2e.h> 37 typedef enum {erieval = 0, grteval = 1, greval = 2} tbinteval;
50 size_t storage, tbinteval int2etype);
56 size_t used_storage()
const {
return int2ecints_->storage_used(); }
60 return int2ecints_->buffer(te_type);
76 size_t storage, tbinteval int2etype);
82 size_t used_storage()
const {
return int2ecints_->storage_used(); }
void set_integral_storage(size_t storage)
This storage is used to cache computed integrals.
int log2_shell_bound(int, int, int, int)
Return log base 2 of the maximum magnitude of any integral in a shell block obtained from compute_she...
const double * buffer(tbint_type te_type) const
The computed shell integrals will be put in the buffer returned by this member.
Definition: tbintcints.h:59
tbint_type
Types of two-body integrals that TwoBodyInt understands: eri stands for electron repulsion integral...
Definition: tbint.h:111
The Integral abstract class acts as a factory to provide objects that compute one and two electron in...
Definition: integral.h:58
A template class that maintains references counts.
Definition: ref.h:332
Integral * integral() const
Return the integral factory that was used to create this object.
Definition: tbint.h:141
int log2_shell_bound(int, int, int, int)
Return log base 2 of the maximum magnitude of any integral in a shell block.
DerivCenters keeps track the centers that derivatives are taken with respect to.
Definition: dercent.h:41
This implements electron repulsion integrals in the IntCints library.
Definition: tbintcints.h:40
This is an abstract base type for classes that compute integrals involving two electrons.
Definition: tbint.h:49
This is an abstract base type for classes that compute integrals involving two electrons.
Definition: tbint.h:422
void compute_shell(int, int, int, int, DerivCenters &)
Given for shell indices, this will cause the integral buffer to be filled in.
void compute_shell(int, int, int, int)
Given four shell indices, integrals will be computed and placed in the buffer.
This implements electron repulsion derivative integrals in the IntV3 library.
Definition: tbintcints.h:66