mpqc::lcao::cc::Residual< CCSD< Tile, Policy > > Struct Template Reference
Public Types | |
| using | TArray = TA::DistArray< Tile, Policy > |
| using | Function = std::function< TArray(const TArray &, const TArray &, const TArray &, cc::Integrals< TArray > &)> |
Static Public Member Functions | |
| static | MPQC_LCAO_CC_CCSD_RESIDUAL (compute_cs_ccsd_r1) |
| computes closed-shell CCSD R1 residual More... | |
| static | MPQC_LCAO_CC_CCSD_RESIDUAL (compute_cs_ccsd_r1_df) |
| computes closed-shell CCSD R1 residual with density-fitting More... | |
| static | MPQC_LCAO_CC_CCSD_RESIDUAL (compute_cs_ccsd_r2) |
| computes closed-shell CCSD R2 residual More... | |
| static | MPQC_LCAO_CC_CCSD_RESIDUAL (compute_cs_ccsd_r2_df) |
| computes closed-shell CCSD R2 residual with density-fitting More... | |
| static | MPQC_LCAO_CC_CCSD_RESIDUAL (compute_approx_r2) |
| static | MPQC_LCAO_CC_CCSD_RESIDUAL (compute_approx_r2_df) |
| static | MPQC_LCAO_CC_CCSD_RESIDUAL (compute_rpa_r2) |
| static | MPQC_LCAO_CC_CCSD_RESIDUAL (compute_cs_ccsd_r2_cp4_blocks) |
| static TArray | compute_cs_mp1_r2_df (const TArray &t2, const cc::Integrals< TArray > &ints) |
Member Typedef Documentation
◆ Function
template<typename Tile , typename Policy >
| using mpqc::lcao::cc::Residual< CCSD< Tile, Policy > >::Function = std::function<TArray(const TArray&, const TArray&, const TArray&, cc::Integrals<TArray>&)> |
◆ TArray
template<typename Tile , typename Policy >
| using mpqc::lcao::cc::Residual< CCSD< Tile, Policy > >::TArray = TA::DistArray<Tile, Policy> |
Member Function Documentation
◆ compute_cs_mp1_r2_df()
template<typename Tile , typename Policy >
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static |
computes closed-shell MP1 R2 residual with density-fitting
- Parameters
-
t2 MP1 T2 amplitudes in T2("a,b,i,j") ints cc::Integrals, requires Fij, Fab, Gijab
- Returns
- R2 residual
◆ MPQC_LCAO_CC_CCSD_RESIDUAL() [1/8]
template<typename Tile , typename Policy >
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static |
◆ MPQC_LCAO_CC_CCSD_RESIDUAL() [2/8]
template<typename Tile , typename Policy >
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static |
◆ MPQC_LCAO_CC_CCSD_RESIDUAL() [3/8]
template<typename Tile , typename Policy >
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static |
computes closed-shell CCSD R1 residual
◆ MPQC_LCAO_CC_CCSD_RESIDUAL() [4/8]
template<typename Tile , typename Policy >
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static |
computes closed-shell CCSD R1 residual with density-fitting
◆ MPQC_LCAO_CC_CCSD_RESIDUAL() [5/8]
template<typename Tile , typename Policy >
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static |
computes closed-shell CCSD R2 residual
◆ MPQC_LCAO_CC_CCSD_RESIDUAL() [6/8]
template<typename Tile , typename Policy >
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static |
◆ MPQC_LCAO_CC_CCSD_RESIDUAL() [7/8]
template<typename Tile , typename Policy >
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static |
computes closed-shell CCSD R2 residual with density-fitting
◆ MPQC_LCAO_CC_CCSD_RESIDUAL() [8/8]
template<typename Tile , typename Policy >
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static |
The documentation for this struct was generated from the following files:
- mpqc/chemistry/qc/lcao/cc/ccsd_residual.h
- mpqc/chemistry/qc/lcao/cc/ccsd_residual.ipp
