From 9fa292db88c5773cf53ea201dab2b0cc1895d578 Mon Sep 17 00:00:00 2001 From: Juerg Hutter Date: Thu, 22 Feb 2024 11:54:24 +0100 Subject: [PATCH] Stop calculation if nl-vdW functionals are requested for Energy Correction (#3278) --- src/ec_environment.F | 1 + 1 file changed, 1 insertion(+) diff --git a/src/ec_environment.F b/src/ec_environment.F index 7c94c30380..0cbcceb799 100644 --- a/src/ec_environment.F +++ b/src/ec_environment.F @@ -323,6 +323,7 @@ CONTAINS pp_section => section_vals_get_subs_vals(xc_section, "VDW_POTENTIAL%PAIR_POTENTIAL") CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_env, pp_section, para_env) ELSE IF (dispersion_env%type == xc_vdw_fun_nonloc) THEN + CPABORT("nl-vdW functionals not available for EC calculations") NULLIFY (nl_section) nl_section => section_vals_get_subs_vals(xc_section, "VDW_POTENTIAL%NON_LOCAL") CALL qs_dispersion_nonloc_init(dispersion_env, para_env)