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/mbptr12/fockbuilder.h>
Inheritance diagram for sc::TwoBodyFockMatrixBuilder< bra_eq_ket >:
Public Types | |
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typedef detail::FockMatrixType < bra_eq_ket >::value | ResultType |
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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-12) | |
| 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 |
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
template<bool bra_eq_ket>
| sc::TwoBodyFockMatrixBuilder< bra_eq_ket >::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-12 | |||
| ) | [inline] |
convert skeleton matrices computed by FockBuild to the full matrices
References sc::Ref< T >::nonnull().
The documentation for this class was generated from the following file:
- src/lib/chemistry/qc/mbptr12/fockbuilder.h