#include <tbint.h>
Inheritance diagram for sc::TwoBodyInt:
Public Member Functions | |
int | nbasis () const |
Return the number of basis functions on center one. | |
int | nshell () const |
Return the number of shells on center one. | |
Ref< GaussianBasisSet > | basis () |
Return the basis set on center one. | |
const double * | buffer () const |
The computed shell integrals will be put in the buffer returned by this member. | |
virtual void | compute_shell (int, int, int, int)=0 |
Given for shell indices, this will cause the integral buffer to be filled in. | |
virtual int | log2_shell_bound (int=-1, int=-1, int=-1, int=-1)=0 |
Return log base 2 of the maximum magnitude of any integral in a shell block. | |
virtual 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. | |
int | nbasis1 () const |
int | nbasis2 () const |
int | nbasis3 () const |
int | nbasis4 () const |
int | nshell1 () const |
int | nshell2 () const |
int | nshell3 () const |
int | nshell4 () const |
Ref< GaussianBasisSet > | basis1 () |
Ref< GaussianBasisSet > | basis2 () |
Ref< GaussianBasisSet > | basis3 () |
Ref< GaussianBasisSet > | basis4 () |
int | redundant () const |
void | set_redundant (int i) |
Protected Member Functions | |
TwoBodyInt (Integral *integral, const Ref< GaussianBasisSet > &bs1, const Ref< GaussianBasisSet > &bs2, const Ref< GaussianBasisSet > &bs3, const Ref< GaussianBasisSet > &bs4) | |
Protected Attributes | |
Integral * | integral_ |
Ref< GaussianBasisSet > | bs1_ |
Ref< GaussianBasisSet > | bs2_ |
Ref< GaussianBasisSet > | bs3_ |
Ref< GaussianBasisSet > | bs4_ |
double * | buffer_ |
int | redundant_ |
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Return log base 2 of the maximum magnitude of any integral in a shell block. An index of -1 for any argument indicates any shell. Implemented in sc::TwoBodyIntV3. |
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The default is true. |