From 87cd5d34edfd25f751139f9228dabd72a8e98802 Mon Sep 17 00:00:00 2001 From: Matthias Krack Date: Thu, 24 Nov 2022 13:56:16 +0100 Subject: [PATCH] Try to fix #2411 --- src/motion/rt_propagation.F | 3 +-- src/rt_propagation_types.F | 8 ++++++-- 2 files changed, 7 insertions(+), 4 deletions(-) diff --git a/src/motion/rt_propagation.F b/src/motion/rt_propagation.F index dd3c842a80..8037697c6e 100644 --- a/src/motion/rt_propagation.F +++ b/src/motion/rt_propagation.F @@ -462,9 +462,8 @@ CONTAINS qs_env%run_rtp = .TRUE. ALLOCATE (qs_env%rtp) CALL get_qs_env(qs_env, matrix_s=matrix_s) - 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) + rtp_control%linear_scaling) CASE (use_restart_wfn, use_rt_restart) CALL qs_energies_init(qs_env, .FALSE.) diff --git a/src/rt_propagation_types.F b/src/rt_propagation_types.F index 8ebb2a1c79..fbc22d0c6c 100644 --- a/src/rt_propagation_types.F +++ b/src/rt_propagation_types.F @@ -145,8 +145,7 @@ CONTAINS TYPE(dft_control_type), POINTER :: dft_control TYPE(dbcsr_type), POINTER :: template LOGICAL, INTENT(IN) :: linear_scaling - TYPE(mo_set_type), DIMENSION(:), INTENT(IN), & - POINTER :: mos_aux + TYPE(mo_set_type), DIMENSION(:), OPTIONAL, POINTER :: mos_aux INTEGER :: i, j, nao, nrow_block, nspin TYPE(cp_fm_pool_p_type), DIMENSION(:), POINTER :: ao_mo_fm_pools @@ -197,6 +196,11 @@ CONTAINS ALLOCATE (rtp%mos%next(2*nspin)) NULLIFY (rtp%mos%admm) IF (dft_control%do_admm) THEN + IF (PRESENT(mos_aux)) THEN + CPASSERT(ASSOCIATED(mos_aux)) + ELSE + CPABORT("The optional argument mos_aux is missing which is required with ADMM") + END IF ALLOCATE (rtp%mos%admm(2*nspin)) END IF DO i = 1, nspin