Remove SCDM for exact exchange
Description
According to Hannes, it has never been used for production runs because the implementation was never completely finished. However, it uses some internal features of the mesh (e.g. the lxyz and lxyz_inv arrays), that become now a maintenance burden. Thus, the consensus is to remove this feature.
Instead, the ACE approach can be used for exact exchange.
Merge request reports
Activity
changed milestone to %11.0
added Refactoring label
assigned to @nicolastd
enabled an automatic merge when the pipeline for 4129cf67 succeeds
Codecov Report
Merging #1252 (11319e5d) into develop (cac768c3) will increase coverage by
0.27%
. The diff coverage is0.90%
.@@ Coverage Diff @@ ## develop #1252 +/- ## =========================================== + Coverage 65.09% 65.36% +0.27% =========================================== Files 517 515 -2 Lines 93420 93013 -407 =========================================== - Hits 60808 60801 -7 + Misses 32612 32212 -400
Impacted Files Coverage Δ src/electrons/electrons.F90 77.83% <ø> (ø)
src/hamiltonian/exchange_operator.F90 95.74% <ø> (ø)
src/hamiltonian/exchange_operator_inc.F90 56.97% <ø> (+6.70%)
src/hamiltonian/hamiltonian_elec.F90 74.69% <ø> (+0.59%)
src/scf/scf.F90 84.17% <ø> (-0.03%)
src/states/states_elec_calc.F90 92.30% <ø> (ø)
src/states/states_elec_calc_inc.F90 57.30% <0.00%> (-7.36%)
src/td/propagator_elec.F90 85.38% <ø> (+0.40%)
src/td/td.F90 70.96% <ø> (+0.26%)
src/utils/wannier90_interface.F90 52.58% <0.00%> (-0.09%)
... and 1 more
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