From 33488dafac77f68c8e2872e185ce68858fa5d075 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Tiziano=20M=C3=BCller?= Date: Thu, 11 Nov 2021 08:12:21 +0100 Subject: [PATCH] sirius: initialize before use force_env_create already calls into the sirius library, this regression was introduced in commit d3703bf5c648ff17f2f18aa157f24f813910eefb --- src/start/cp2k_runs.F | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/start/cp2k_runs.F b/src/start/cp2k_runs.F index b071843918..9bbde003af 100644 --- a/src/start/cp2k_runs.F +++ b/src/start/cp2k_runs.F @@ -299,6 +299,7 @@ CONTAINS CALL run_optimize_basis(input_declaration, root_section, para_env) globenv%run_type_id = none_run CASE (do_cp2k) + IF (method_name_id == do_sirius) CALL cp_sirius_init() CALL create_force_env(new_env_id, & input_declaration=input_declaration, & input_path=input_file_name, & @@ -311,7 +312,6 @@ CONTAINS force_env => f_env%force_env CALL force_env_get(force_env, globenv=globenv) CALL globenv_retain(globenv) - IF (method_name_id == do_sirius) CALL cp_sirius_init() CASE (do_test) CALL lib_test(root_section, para_env, globenv) CASE (do_tree_mc) ! TMC entry point