32#ifndef _chemistry_qc_intcca_tbintcca_h
33#define _chemistry_qc_intcca_tbintcca_h
35#include <chemistry/qc/basis/tbint.h>
36#include <chemistry/qc/intcca/int2e.h>
37#include <Chemistry_QC_GaussianBasis_IntegralEvaluatorFactory.hh>
40using namespace Chemistry::QC::GaussianBasis;
55 size_t storage, IntegralEvaluatorFactory,
62 size_t storage_used();
64 int redundant()
const {
return int2ecca_->redundant(); }
80 size_t storage, IntegralEvaluatorFactory,
bool,
string);
86 size_t storage_used();
87 void set_integral_storage(
size_t storage);
88 int redundant()
const {
return int2ecca_->redundant(); }
89 void set_redundant(
int i) { int2ecca_->set_redundant(i); }
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 two body derivative integrals through the CCA interface.
Definition tbintcca.h:70
int log2_shell_bound(int, int, int, int)
Return log base 2 of the maximum magnitude of any integral in a shell block.
void compute_shell(int, int, int, int, DerivCenters &)
Given for shell indices, this will cause the integral buffer to be filled in.
This is an abstract base type for classes that compute integrals involving two electrons.
Definition tbint.h:422
This implements two body integrals through the CCA interface.
Definition tbintcca.h:45
void set_redundant(int i)
See redundant().
Definition tbintcca.h:65
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 set_integral_storage(size_t storage)
This storage is used to cache computed integrals.
void compute_shell(int, int, int, int)
Given four shell indices, integrals will be computed and placed in the buffer.
int redundant() const
If redundant is true, then keep redundant integrals in the buffer.
Definition tbintcca.h:64
This is an abstract base type for classes that compute integrals involving two electrons.
Definition tbint.h:49