From e4623ae442d9768548ae55b3509fbe030ff57bc7 Mon Sep 17 00:00:00 2001 From: Xavier Andrade Date: Wed, 11 Dec 2024 15:56:04 -0800 Subject: [PATCH] - Update pseudopot for the relativistic sets. - Use pseudodojo_rel_pbe for the helium_fr test. --- external_libs/pseudopod | 2 +- tests/helium_fr.cpp | 4 ++-- 2 files changed, 3 insertions(+), 3 deletions(-) diff --git a/external_libs/pseudopod b/external_libs/pseudopod index 53d14d66..e9a7f16e 160000 --- a/external_libs/pseudopod +++ b/external_libs/pseudopod @@ -1 +1 @@ -Subproject commit 53d14d666e0e20102c86d8f7e2c3a8f4667a3aff +Subproject commit e9a7f16e8d01d1f08213b151caafc6193475b3f0 diff --git a/tests/helium_fr.cpp b/tests/helium_fr.cpp index 6ecd0686..a69fbec5 100644 --- a/tests/helium_fr.cpp +++ b/tests/helium_fr.cpp @@ -15,8 +15,8 @@ int main(int argc, char ** argv){ inq::utils::match energy_match(3.0e-5); inq::systems::ions ions(inq::systems::cell::cubic(10.0_b).finite()); - ions.species_list().insert(inq::ionic::species("He").symbol("He_fr").pseudo_file(inq::config::path::unit_tests_data() + "He_fr.upf.gz")); - ions.insert("He_fr", {0.0_b, 0.0_b, 0.0_b}); + ions.species_list().pseudopotentials() = pseudo::set_id::pseudodojo_rel_pbe(); + ions.insert("He", {0.0_b, 0.0_b, 0.0_b}); inq::systems::electrons electrons(ions, inq::options::electrons{}.cutoff(40.0_Ha).spin_non_collinear().extra_states(2)); inq::ground_state::initial_guess(ions, electrons);