OneBodyDerivInt is an abstract base class for objects that compute one body derivative integrals. More...
#include <obint.h>
Inheritance diagram for sc::OneBodyDerivInt:
Collaboration diagram for sc::OneBodyDerivInt:
Public Member Functions | |
| OneBodyDerivInt (Integral *, const Ref< GaussianBasisSet > &b) | |
| OneBodyDerivInt (Integral *, const Ref< GaussianBasisSet > &b1, const Ref< GaussianBasisSet > &b2) | |
| int | nbasis () const |
| Return the number of basis functions on center one. | |
| int | nbasis1 () const |
| Return the number of basis functions on the center one. | |
| int | nbasis2 () const |
| Return the number of basis functions on the 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. More... | |
| virtual void | compute_shell (int ish, int jsh, DerivCenters &)=0 |
| Compute the derivative integrals and place the result in the buffer returned by buffer(). | |
| virtual void | compute_shell (int ish, int jsh, int center)=0 |
| Compute the derivative integrals with respect to the given center and place the result in the buffer returned by buffer(). | |
 Public Member Functions inherited from sc::RefCount | |
| 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... | |
| int | managed () const |
| Return 1 if the object is managed. Otherwise return 0. | |
| Public Member Functions inherited from sc::Identity | |
| Identifier | identifier () |
| Return the Identifier for this argument. More... | |
Protected Attributes | |
| Integral * | integral_ |
| Ref< GaussianBasisSet > | bs1 |
| Ref< GaussianBasisSet > | bs2 |
| double * | buffer_ |
Additional Inherited Members | |
| Protected Member Functions inherited from sc::RefCount | |
| RefCount (const RefCount &) | |
| RefCount & | operator= (const RefCount &) |
Detailed Description
OneBodyDerivInt is an abstract base class for objects that compute one body derivative integrals.
Member Function Documentation
◆ buffer()
| const double* sc::OneBodyDerivInt::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: