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Fix SCF_GUESS EHT abort under OT (#5502)

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Max Graml 2026-07-01 12:37:57 +02:00 • committed by GitHub
parent 23ff2abb53
commit 2cf3252f98
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src/qs_eht_guess.F
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@ -142,6 +142,10 @@ CONTAINS
!
CALL qs_env_rebuild_pw_env(eht_env)
CALL qs_energies_init(eht_env, calc_forces=.FALSE.)
! the guess only builds H_KS to diagonalise — it never needs dE/dC
! clear the requires_mo_derivs flag inherited from &OT block so the xTB/tblite
! KS builder skips the mo_derivs path
eht_env%requires_mo_derivs = .FALSE.
IF (dft_control%qs_control%xtb_control%do_tblite) THEN
CALL build_tblite_ks_matrix(eht_env, .FALSE., .FALSE.)
ELSE