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sc::OneBodyOneCenterWrapper Class Reference
Inheritance diagram for sc::OneBodyOneCenterWrapper:
Public Member Functions | |
| OneBodyOneCenterWrapper (const Ref< OneBodyInt > &ob, int sh2=0) | |
| void | compute_shell (int) |
| Computes the integrals for basis functions on the given shell. | |
 Public Member Functions inherited from sc::OneBodyOneCenterInt | |
| int | nbasis () const |
| Returns the number of basis functions on center one. | |
| int | nbasis1 () const |
| Returns the number of basis functions on the center one. | |
| int | nshell () const |
| Return the number of shells on center one. | |
| int | nshell1 () const |
| Return the number of shells on the center one. | |
| Ref< GaussianBasisSet > | basis (size_t c) const |
| Return the basis set on center one. | |
| Ref< GaussianBasisSet > | basis1 () const |
| Return the basis set on the center one. | |
| const double * | buffer () const |
| Returns the buffer where the integrals are placed. | |
| virtual void | reinitialize () |
| This is called for one body integrals that take data to let them know that the data they reference has changed. | |
| virtual bool | cloneable () const |
| Return true if the clone member can be called. | |
| virtual Ref< OneBodyOneCenterInt > | clone () |
| Returns a clone of this. | |
| Integral * | integral () const |
| 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. | |
| 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 |
| Return 1 if the object is managed. Otherwise return 0. | |
Additional Inherited Members | |
| Protected Member Functions inherited from sc::OneBodyOneCenterInt | |
| OneBodyOneCenterInt (Integral *integral, const Ref< GaussianBasisSet > &b1) | |
| Protected Member Functions inherited from sc::RefCount | |
| RefCount (const RefCount &) | |
| RefCount & | operator= (const RefCount &) |
| Protected Attributes inherited from sc::OneBodyOneCenterInt | |
| Integral * | integral_ |
| Ref< GaussianBasisSet > | bs1_ |
| double * | buffer_ |
Member Function Documentation
◆ compute_shell()
|
virtual |
Computes the integrals for basis functions on the given shell.
Implements sc::OneBodyOneCenterInt.
The documentation for this class was generated from the following file:
- src/lib/chemistry/qc/basis/obint.h