From ba34b88453b0b19898fdd40ac0f3b96798dab655 Mon Sep 17 00:00:00 2001 From: Timothy Callow Date: Tue, 10 Oct 2023 15:58:51 +0200 Subject: [PATCH] Make mixfrac explicit in tests --- tests/pressure_log_test.py | 2 +- tests/pressure_sqrt_test.py | 2 +- tests/unbound_test.py | 2 +- 3 files changed, 3 insertions(+), 3 deletions(-) diff --git a/tests/pressure_log_test.py b/tests/pressure_log_test.py index ed20adb..51725d0 100644 --- a/tests/pressure_log_test.py +++ b/tests/pressure_log_test.py @@ -110,7 +110,7 @@ def _run_SCF(): output = model.CalcEnergy( 3, 3, - scf_params={"maxscf": 5}, + scf_params={"maxscf": 5, "mixfrac": 0.3}, grid_params={"ngrid": 1000}, band_params={"nkpts": 50}, verbosity=1, diff --git a/tests/pressure_sqrt_test.py b/tests/pressure_sqrt_test.py index ff0ef20..4067fa0 100644 --- a/tests/pressure_sqrt_test.py +++ b/tests/pressure_sqrt_test.py @@ -102,7 +102,7 @@ def _run_SCF(): output = model.CalcEnergy( 6, 8, - scf_params={"maxscf": 5}, + scf_params={"maxscf": 5, "mixfrac": 0.3}, grid_params={"ngrid": 1000}, band_params={"nkpts": 50}, verbosity=1, diff --git a/tests/unbound_test.py b/tests/unbound_test.py index 5bb3257..0b2e7e0 100644 --- a/tests/unbound_test.py +++ b/tests/unbound_test.py @@ -48,7 +48,7 @@ def _run(): output = model.CalcEnergy( 3, 3, - scf_params={"maxscf": 3}, + scf_params={"maxscf": 3, "mixfrac": 0.3}, grid_params={"ngrid": 1000}, force_bound=[[0, 0, 0]], )