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Fix #2411

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This commit is contained in:
Matthias Krack 2022-11-24 15:42:43 +01:00
parent 87cd5d34ed
commit d6dd56c2d4
1 changed files with 8 additions and 2 deletions
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10
src/motion/rt_propagation.F
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@ -462,8 +462,14 @@ CONTAINS
qs_env%run_rtp = .TRUE.
ALLOCATE (qs_env%rtp)
CALL get_qs_env(qs_env, matrix_s=matrix_s)
CALL rt_prop_create(qs_env%rtp, qs_env%mos, qs_env%mpools, dft_control, matrix_s(1)%matrix, &
rtp_control%linear_scaling)
IF (dft_control%do_admm) THEN
CPASSERT(ASSOCIATED(qs_env%admm_env))
CALL rt_prop_create(qs_env%rtp, qs_env%mos, qs_env%mpools, dft_control, matrix_s(1)%matrix, &
rtp_control%linear_scaling, qs_env%admm_env%mos_aux_fit)
ELSE
CALL rt_prop_create(qs_env%rtp, qs_env%mos, qs_env%mpools, dft_control, matrix_s(1)%matrix, &
rtp_control%linear_scaling)
END IF
CASE (use_restart_wfn, use_rt_restart)
CALL qs_energies_init(qs_env, .FALSE.)