sc::TwoBodyTwoCenterDerivInt Class Reference
This is an abstract base type for classes that compute two centers integrals involving two electrons. More...
#include <tbint.h>
Inheritance diagram for sc::TwoBodyTwoCenterDerivInt:
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 | 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. | |
| 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. | |
| const double * | buffer () const |
| The computed shell integrals will be put in the buffer returned by this member. | |
| virtual void | compute_shell (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)=0 |
| Return log base 2 of the maximum magnitude of any integral in a shell block. | |
Protected Member Functions | |
| TwoBodyTwoCenterDerivInt (Integral *integral, const Ref< GaussianBasisSet > &b1, const Ref< GaussianBasisSet > &b2) | |
Protected Attributes | |
| Integral * | integral_ |
| Ref< GaussianBasisSet > | bs1_ |
| Ref< GaussianBasisSet > | bs2_ |
| double * | buffer_ |
Detailed Description
This is an abstract base type for classes that compute two centers integrals involving two electrons.
Member Function Documentation
| virtual void sc::TwoBodyTwoCenterDerivInt::compute_shell | ( | int | , | |
| int | , | |||
| DerivCenters & | ||||
| ) | [pure virtual] |
Given for shell indices, this will cause the integral buffer to be filled in.
| virtual int sc::TwoBodyTwoCenterDerivInt::log2_shell_bound | ( | 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.
The documentation for this class was generated from the following file: