sc::TwoBodyThreeCenterDerivInt Class Referenceabstract
This is an abstract base type for classes that compute three centers integrals involving two electrons. More...
#include <chemistry/qc/basis/tbint.h>
Inheritance diagram for sc::TwoBodyThreeCenterDerivInt:
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 | 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. | |
| Ref< GaussianBasisSet > | basis () const |
| Return the basis set on center one. | |
| Ref< GaussianBasisSet > | basis1 () const |
| Return the basis set on center one. | |
| Ref< GaussianBasisSet > | basis2 () const |
| Return the basis set on center two. | |
| Ref< GaussianBasisSet > | basis3 () const |
| Return the basis set on center three. | |
| 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, 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)=0 |
| Return log base 2 of the maximum magnitude of any integral in a shell block. More... | |
| double | shell_bound (int=-1, int=-1, int=-1) |
| Return the maximum magnitude of any integral in a shell block. More... | |
 Public Member Functions inherited from sc::RefCount | |
| size_t | identifier () const |
| Return the unique identifier for this object that can be compared for different objects of different types. More... | |
| int | lock_ptr () const |
| Lock this object. | |
| int | unlock_ptr () const |
| Unlock this object. | |
| void | use_locks (bool inVal) |
| start and stop using locks on this object | |
| refcount_t | nreference () const |
| Return the reference count. | |
| refcount_t | reference () |
| Increment the reference count and return the new count. | |
| refcount_t | dereference () |
| Decrement the reference count and return the new count. | |
| int | managed () const |
| void | unmanage () |
| Turn off the reference counting mechanism for this object. More... | |
Protected Member Functions | |
| TwoBodyThreeCenterDerivInt (Integral *integral, const Ref< GaussianBasisSet > &b1, const Ref< GaussianBasisSet > &b2, const Ref< GaussianBasisSet > &b3) | |
| Protected Member Functions inherited from sc::RefCount | |
| RefCount (const RefCount &) | |
| RefCount & | operator= (const RefCount &) |
Protected Attributes | |
| Integral * | integral_ |
| Ref< GaussianBasisSet > | bs1_ |
| Ref< GaussianBasisSet > | bs2_ |
| Ref< GaussianBasisSet > | bs3_ |
| double * | buffer_ |
Detailed Description
This is an abstract base type for classes that compute three centers integrals involving two electrons.
Member Function Documentation
◆ log2_shell_bound()
|
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.
◆ shell_bound()
| double sc::TwoBodyThreeCenterDerivInt::shell_bound | ( | int | = -1, |
| int | = -1, |
||
| int | = -1 |
||
| ) |
Return 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:
- src/lib/chemistry/qc/basis/tbint.h