From da5a4d5a2a701f75dcf180b0ee1d1c2fad83ef3e Mon Sep 17 00:00:00 2001 From: Xavier Andrade Date: Mon, 11 Nov 2024 11:52:45 -0800 Subject: [PATCH] Increase the number of SCF steps for the hybrid hydrogen local. --- tests/hydrogen_local.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/tests/hydrogen_local.cpp b/tests/hydrogen_local.cpp index 35780377..0c115976 100644 --- a/tests/hydrogen_local.cpp +++ b/tests/hydrogen_local.cpp @@ -110,7 +110,7 @@ int main(int argc, char ** argv){ // B3LYP { - auto result = inq::ground_state::calculate(ions, electrons, inq::options::theory{}.b3lyp(), inq::options::ground_state{}.energy_tolerance(1e-8_Ha)); + auto result = inq::ground_state::calculate(ions, electrons, inq::options::theory{}.b3lyp(), inq::options::ground_state{}.energy_tolerance(1e-8_Ha).max_steps(300)); energy_match.check("total energy", result.energy.total(), -0.447429725736); energy_match.check("kinetic energy", result.energy.kinetic(), 0.421657099440, 7.0e-5);