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(); }
This implements electron repulsion derivative integrals in the IntV3 library.
Definition: tbintv3.h:100
This is an abstract base type for classes that compute integrals involving two electrons in two Gauss...
Definition: tbint.h:244
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...
The Integral abstract class acts as a factory to provide objects that compute one and two electron in...
Definition: integral.h:58
void compute_shell(int, int, int, int, DerivCenters &)
Given for shell indices, this will cause the integral buffer to be filled in.
A template class that maintains references counts.
Definition: ref.h:332
void set_integral_storage(size_t storage)
This storage is used to cache computed integrals.
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 implements electron repulsion integrals in the IntV3 library.
Definition: tbintv3.h:37
void compute_shell(int, int, int)
Given three shell indices, integrals will be computed and placed in the buffer.
void set_integral_storage(size_t storage)
This storage is used to cache computed integrals.
Integral * integral() const
Return the integral factory that was used to create this object.
Definition: tbint.h:141
void set_integral_storage(size_t storage)
This storage is used to cache computed integrals.
DerivCenters keeps track the centers that derivatives are taken with respect to.
Definition: dercent.h:41
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...
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:49
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 in three Gau...
Definition: tbint.h:150
This is an abstract base type for classes that compute integrals involving two electrons.
Definition: tbint.h:422
void compute_shell(int, int)
Given four shell indices, integrals will be computed and placed in the buffer.
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
Integral * integral() const
Return the integral factory that was used to create this object.
Definition: tbint.h:320
This implements electron repulsion integrals involving three centers in the IntV3 library...
Definition: tbintv3.h:59