mpqc::lcao::DfJCadfKRHF< Tile, Policy > Class Template Reference
Documentation
template<typename Tile, typename Policy>
class mpqc::lcao::DfJCadfKRHF< Tile, Policy >
DfJCadfKRHF used density fitting for J with 3-center integrals computed on the fly and the O(N) Concentric Atomic Density Fitting for K.
Public Member Functions | |
| DfJCadfKRHF (const KeyVal &kv) | |
Constructor & Destructor Documentation
◆ DfJCadfKRHF()
template<typename Tile , typename Policy >
| mpqc::lcao::DfJCadfKRHF< Tile, Policy >::DfJCadfKRHF | ( | const KeyVal & | kv | ) |
Parameter tcutc can be set to truncate elements of the molecular orbitals, by default it is 0.0 ensuring no truncation
A further approximation called force shape may be applied by including the force_shape_threshold keyword and assigning a value greater than 0 to it.
Finally if force_shape_threshold != 0 then tcutc will be defaulted to 1e-4, but will still be settable by the user.
The documentation for this class was generated from the following files:
