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Stop calculation if nl-vdW functionals are requested for Energy Correction (#3278)

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Juerg Hutter 2024-02-22 11:54:24 +01:00 • committed by GitHub
parent 47690d8681
commit 9fa292db88
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src/ec_environment.F
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@ -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)