sc::TwoBodyFockMatrixBuilder< bra_eq_ket > Class Template Reference
Builds the two-body part of the Fock matrix in AO basis using integral-direct algorithm. More...
#include <chemistry/qc/lcao/fockbuilder.h>
Inheritance diagram for sc::TwoBodyFockMatrixBuilder< bra_eq_ket >:
Public Types | |
| typedef detail::FockMatrixType< bra_eq_ket >::value | ResultType |
| typedef detail::FockMatrixType< bra_eq_ket >::Factory | ResultFactory |
Public Member Functions | |
| TwoBodyFockMatrixBuilder (bool compute_F, bool compute_J, bool compute_K, const Ref< GaussianBasisSet > &brabasis, const Ref< GaussianBasisSet > &ketbasis, const Ref< GaussianBasisSet > &densitybasis, const RefSymmSCMatrix &density, const RefSymmSCMatrix &openshelldensity, const Ref< Integral > &integral, const Ref< MessageGrp > &msg, const Ref< ThreadGrp > &thr, double accuracy=1e-20) | |
| const Ref< FockBuild > & | builder () const |
| double | nints () const |
| const ResultType & | F (unsigned int t=0) const |
| const ResultType & | J (unsigned int t=0) const |
| const ResultType & | K (unsigned int t=0) const |
| ResultType | F (SpinCase1 spin) const |
| ResultType | K (SpinCase1 spin) 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::RefCount | |
| RefCount (const RefCount &) | |
| RefCount & | operator= (const RefCount &) |
Detailed Description
template<bool bra_eq_ket>
class sc::TwoBodyFockMatrixBuilder< bra_eq_ket >
Builds the two-body part of the Fock matrix in AO basis using integral-direct algorithm.
Constructor & Destructor Documentation
◆ TwoBodyFockMatrixBuilder()
template<bool bra_eq_ket>
|
inline |
convert skeleton matrices computed by FockBuild to the full matrices
References sc::symmetrize(), and sc::transform().
The documentation for this class was generated from the following file:
- src/lib/chemistry/qc/lcao/fockbuilder.h