This is an abstract base type for classes that compute integrals involving two electrons. More...
#include <tbint.h>
Inheritance diagram for sc::TwoBodyDerivInt:
Public Member Functions | |
| int | nbasis () const |
| Return the number of basis functions on center one. | |
| int | nbasis1 () const |
| Return the number of basis functions on center one. | |
| int | nbasis2 () const |
| Return the number of basis functions on center two. | |
| int | nbasis3 () const |
| Return the number of basis functions on center three. | |
| int | nbasis4 () const |
| Return the number of basis functions on center four. | |
| int | nshell () const |
| Return the number of shells on center one. | |
| int | nshell1 () const |
| Return the number of shells on center one. | |
| int | nshell2 () const |
| Return the number of shells on center two. | |
| int | nshell3 () const |
| Return the number of shells on center three. | |
| int | nshell4 () const |
| Return the number of shells on center four. | |
| Ref< GaussianBasisSet > | basis () |
| Return the basis set on center one. | |
| Ref< GaussianBasisSet > | basis1 () |
| Return the basis set on center one. | |
| Ref< GaussianBasisSet > | basis2 () |
| Return the basis set on center two. | |
| Ref< GaussianBasisSet > | basis3 () |
| Return the basis set on center three. | |
| Ref< GaussianBasisSet > | basis4 () |
| Return the basis set on center four. | |
| 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, DerivCenters &)=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. | |
Protected Member Functions | |
| TwoBodyDerivInt (Integral *integral, const Ref< GaussianBasisSet > &b1, const Ref< GaussianBasisSet > &b2, const Ref< GaussianBasisSet > &b3, const Ref< GaussianBasisSet > &b4) | |
Protected Attributes | |
| Integral * | integral_ |
| Ref< GaussianBasisSet > | bs1_ |
| Ref< GaussianBasisSet > | bs2_ |
| Ref< GaussianBasisSet > | bs3_ |
| Ref< GaussianBasisSet > | bs4_ |
| double * | buffer_ |
Detailed Description
This is an abstract base type for classes that compute integrals involving two electrons.
Member Function Documentation
| virtual void sc::TwoBodyDerivInt::compute_shell | ( | int | , |
| int | , | ||
| int | , | ||
| int | , | ||
| DerivCenters & | |||
| ) | [pure virtual] |
Given for shell indices, this will cause the integral buffer to be filled in.
Implemented in sc::TwoBodyDerivIntV3, sc::TwoBodyDerivIntCCA, and sc::TwoBodyDerivIntCints.
Referenced by sc::LocalTBGrad< T >::run().
| virtual int sc::TwoBodyDerivInt::log2_shell_bound | ( | int | = -1, |
| int | = -1, |
||
| int | = -1, |
||
| int | = -1 |
||
| ) | [pure virtual] |
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::TwoBodyDerivIntV3, sc::TwoBodyDerivIntCCA, and sc::TwoBodyDerivIntCints.
Referenced by sc::LocalTBGrad< T >::run().
The documentation for this class was generated from the following file: