28 #ifndef _chemistry_qc_intv3_tbintv3_h
29 #define _chemistry_qc_intv3_tbintv3_h
31 #include <chemistry/qc/basis/tbint.h>
32 #include <chemistry/qc/intv3/int2e.h>
53 size_t storage_used() {
return int2ev3_->storage_used(); }
74 size_t storage_used() {
return int2ev3_->storage_used(); }
94 size_t storage_used() {
return int2ev3_->storage_used(); }
116 size_t storage_used() {
return int2ev3_->storage_used(); }
DerivCenters keeps track the centers that derivatives are taken with respect to.
Definition: dercent.h:41
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
This implements electron repulsion derivative integrals in the IntV3 library.
Definition: tbintv3.h:100
void compute_shell(int, int, int, int, DerivCenters &)
Given for shell indices, this will cause the integral buffer to be filled in.
int log2_shell_bound(int, int, int, int)
Return log base 2 of the maximum magnitude of any integral in a shell block.
This is an abstract base type for classes that compute integrals involving two electrons.
Definition: tbint.h:422
This implements electron repulsion integrals in the IntV3 library.
Definition: tbintv3.h:37
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...
void compute_shell(int, int, int, int)
Given four shell indices, integrals will be computed and placed in the buffer.
This is an abstract base type for classes that compute integrals involving two electrons.
Definition: tbint.h:49
Integral * integral() const
Return the integral factory that was used to create this object.
Definition: tbint.h:141
This implements electron repulsion integrals involving three centers in the IntV3 library.
Definition: tbintv3.h:59
void compute_shell(int, int, int)
Given three shell indices, integrals will be computed and placed in the buffer.
int log2_shell_bound(int, int, int)
Return log base 2 of the maximum magnitude of any integral in a shell block obtained from compute_she...
void set_integral_storage(size_t storage)
This storage is used to cache computed integrals.
This is an abstract base type for classes that compute integrals involving two electrons in three Gau...
Definition: tbint.h:150
Integral * integral() const
Return the integral factory that was used to create this object.
Definition: tbint.h:234
This implements electron repulsion integrals involving two centers in the IntV3 library.
Definition: tbintv3.h:80
void set_integral_storage(size_t storage)
This storage is used to cache computed integrals.
void compute_shell(int, int)
Given four shell indices, integrals will be computed and placed in the buffer.
int log2_shell_bound(int, int)
Return log base 2 of the maximum magnitude of any integral in a shell block obtained from compute_she...
This is an abstract base type for classes that compute integrals involving two electrons in two Gauss...
Definition: tbint.h:244
Integral * integral() const
Return the integral factory that was used to create this object.
Definition: tbint.h:320