From d6dd56c2d404b3a5af061110bbdd4a170d8d7acd Mon Sep 17 00:00:00 2001 From: Matthias Krack Date: Thu, 24 Nov 2022 15:42:43 +0100 Subject: [PATCH] Fix #2411 --- src/motion/rt_propagation.F | 10 ++++++++-- 1 file changed, 8 insertions(+), 2 deletions(-) diff --git a/src/motion/rt_propagation.F b/src/motion/rt_propagation.F index 8037697c6e..596e3de30a 100644 --- a/src/motion/rt_propagation.F +++ b/src/motion/rt_propagation.F @@ -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.)