LFOCKSTD
LFOCKSTD = [logical]
Default: LFOCKSTD = .FALSE.
Description: LFOCKSTD uses exact one-centre density terms for the exact exchange part of the total energy and RPA forces.
| Mind: Avaliable as of 6.5.2. |
This feature is availabe for low-scaling ACFDT/random-phase-approximation (RPA) and GW calculations, i.e. ALGO=ACFDTR, RPAR, EVGW0R, GWR.
If selected, exact one-center terms in the electronic density for the exact exchange (EXX) component of RPA total energies and forces are selected.
This restores the agreement of FHF with the result obtained in the step wise computation of the total energy.
It is strongly recommended to activate LFOCKSTD for all GW and RPA calculations starting from version 6.5.2.
In earlier versions, one-center density contributions of EXX can be treated only with shape and electrostatic multipole reconstruction using LMAXFOCKAE.