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Reset atomic state after response basis calculation. (#4515)

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Juerg Hutter 2025-10-29 10:32:28 +01:00 • committed by GitHub
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src/atom_energy.F
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@ -575,6 +575,8 @@ CONTAINS
wfn(:, :, :, ider) = atom%orbitals%wfn
state%occupation(lhomo, nhomo) = fhomo
END DO
! reset
CALL calculate_atom(atom, iw=0, noguess=.TRUE.)
DO l = 0, state%maxl_occ
! occupied states