sc::OneBodyIntLibint2 Class Reference
This implements most one body integrals in the Libint2 library. More...
#include <chemistry/qc/libint2/obintlibint2.h>
Inheritance diagram for sc::OneBodyIntLibint2:
Public Member Functions | |
| OneBodyIntLibint2 (Integral *, const Ref< GaussianBasisSet > &, const Ref< GaussianBasisSet > &, IntegralFunction) | |
| void | set_params (const Ref< IntParams > &) |
| void | set_EdotV_origin (const Ref< EfieldDotVectorData > &) |
| void | set_Q_origin (const Ref< PointChargeData > &) |
| void | compute_shell (int, int) |
| Computes the integrals between basis functions in the given shell pair. | |
| bool | cloneable () const |
| Return true if the clone member can be called. More... | |
| Ref< OneBodyInt > | clone () |
| Returns a clone of this. More... | |
 Public Member Functions inherited from sc::OneBodyInt | |
| 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 | nbasis2 () const |
| Returns 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 the center one. | |
| int | nshell2 () const |
| Return the number of shells on the center two. | |
| Ref< GaussianBasisSet > | basis (size_t c) const |
| Return the basis set on center one. More... | |
| Ref< GaussianBasisSet > | basis1 () const |
| Return the basis set on the center one. | |
| Ref< GaussianBasisSet > | basis2 () const |
| Return the basis set on the center two. | |
| const double * | buffer () const |
| Returns the buffer where the integrals are placed. | |
| std::pair< const double *, std::array< unsigned long, 2 > > | compute_shell_array (int, int) |
| Computes the integrals between basis functions in the given shell pair. More... | |
| 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 |
| 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... | |
Additional Inherited Members | |
| Protected Member Functions inherited from sc::OneBodyInt | |
| OneBodyInt (Integral *integral, const Ref< GaussianBasisSet > &b1, const Ref< GaussianBasisSet > &b2=0) | |
| Protected Member Functions inherited from sc::RefCount | |
| RefCount (const RefCount &) | |
| RefCount & | operator= (const RefCount &) |
| Protected Attributes inherited from sc::OneBodyInt | |
| Integral * | integral_ |
| Ref< GaussianBasisSet > | bs1_ |
| Ref< GaussianBasisSet > | bs2_ |
| double * | buffer_ |
Detailed Description
This implements most one body integrals in the Libint2 library.
It is given a function pointer to the Int1e member that computes the particular integral of interest.
Member Function Documentation
◆ clone()
|
virtual |
Returns a clone of this.
The default implementation throws an exception.
Reimplemented from sc::OneBodyInt.
◆ cloneable()
|
virtual |
Return true if the clone member can be called.
The default implementation returns false.
Reimplemented from sc::OneBodyInt.
The documentation for this class was generated from the following file:
- src/lib/chemistry/qc/libint2/obintlibint2.h