sc::OneBodyOneCenterDerivInt Class Referenceabstract
OneBodyOneCenterDerivInt is an abstract base class for objects that compute one body derivative integrals on a single center. More...
#include <chemistry/qc/basis/obint.h>
Inheritance diagram for sc::OneBodyOneCenterDerivInt:
Public Member Functions | |
| OneBodyOneCenterDerivInt (Integral *, const Ref< GaussianBasisSet > &b) | |
| 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 | nshell () const |
| Return the number of shells on center one. | |
| int | nshell1 () const |
| Return the number of shells on center one. | |
| Ref< GaussianBasisSet > | basis () const |
| Return the basis set on center one. | |
| Ref< GaussianBasisSet > | basis1 () const |
| 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. More... | |
| virtual void | compute_shell (int ish, int center)=0 |
| Compute the derivative integrals with respect to the given center and place the result in the buffer returned by buffer(). | |
| virtual void | reinitialize () |
| This is called for one body integrals that take data to let them know that the data they reference has changed. | |
| Integral * | integral () const |
| Return the integral factory that was used to create this object. | |
 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 Attributes | |
| Integral * | integral_ |
| Ref< GaussianBasisSet > | bs1 |
| double * | buffer_ |
Additional Inherited Members | |
| Protected Member Functions inherited from sc::RefCount | |
| RefCount (const RefCount &) | |
| RefCount & | operator= (const RefCount &) |
Detailed Description
OneBodyOneCenterDerivInt is an abstract base class for objects that compute one body derivative integrals on a single center.
Member Function Documentation
◆ buffer()
| const double* sc::OneBodyOneCenterDerivInt::buffer | ( | ) | const |
The computed shell integrals will be put in the buffer returned by this member.
The documentation for this class was generated from the following file:
- src/lib/chemistry/qc/basis/obint.h