Add ngrid_coarse checks

atomec-project · Oct 11, 2023 · ad0aea7 · ad0aea7
1 parent e6d4062
commit ad0aea7
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Showing 12 changed files with 22 additions and 11 deletions.
diff --git a/tests/boundary_conditions_test.py b/tests/boundary_conditions_test.py
@@ -70,7 +70,7 @@ def _run(bc):
             4,
             4,
             scf_params={"maxscf": 5, "mixfrac": 0.3},
-            grid_params={"ngrid": 1000},
+            grid_params={"ngrid": 1000, "ngrid_coarse": 600},
             band_params={"nkpts": nkpts},
         )
 

diff --git a/tests/conductivity_test.py b/tests/conductivity_test.py
@@ -126,7 +126,10 @@ def _run_SCF():
 
         # run the SCF calculation
         output = model.CalcEnergy(
-            4, 4, scf_params={"mixfrac": 0.3, "maxscf": 6}, grid_params={"ngrid": 1200}
+            4,
+            4,
+            scf_params={"mixfrac": 0.3, "maxscf": 6},
+            grid_params={"ngrid": 1200, "ngrid_coarse": 300},
         )
 
         output_dict = {"Atom": F_at, "model": model, "SCF_out": output}

diff --git a/tests/energy_alt_test.py b/tests/energy_alt_test.py
@@ -63,7 +63,10 @@ def _run(unbound):
 
         # run the SCF calculation
         output = model.CalcEnergy(
-            10, 5, scf_params={"maxscf": 6, "mixfrac": 0.3}, grid_params={"ngrid": 1000}
+            10,
+            5,
+            scf_params={"maxscf": 6, "mixfrac": 0.3},
+            grid_params={"ngrid": 1000, "ngrid_coarse": 300},
         )
 
         # construct the EnergyAlt object

diff --git a/tests/exceptions_test.py b/tests/exceptions_test.py
@@ -165,6 +165,8 @@ class TestCalcEnergy:
             ({"ngrid_coarse": "a"}),
             ({"ngrid_coarse": -100}),
             ({"x0": -2}),
+            ({"s0": 1e-7}),
+            ({"s0": 1e-1}),
         ],
     )
     def test_grid_params(self, grid_input):

diff --git a/tests/functionals_test.py b/tests/functionals_test.py
@@ -90,7 +90,7 @@ def _run(func):
             6,
             6,
             scf_params={"maxscf": 5, "mixfrac": 0.3},
-            grid_params={"ngrid": 1000},
+            grid_params={"ngrid": 1000, "ngrid_coarse": 90},
             band_params={"nkpts": 30},
         )
 

diff --git a/tests/gramschmidt_test.py b/tests/gramschmidt_test.py
@@ -61,7 +61,10 @@ def _run_SCF():
 
         # run SCF calculation
         output = model.CalcEnergy(
-            4, 4, scf_params={"mixfrac": 0.3, "maxscf": 5}, grid_params={"ngrid": 1000}
+            4,
+            4,
+            scf_params={"mixfrac": 0.3, "maxscf": 5},
+            grid_params={"ngrid": 1000, "ngrid_coarse": 300},
         )
 
         return output

diff --git a/tests/localization_test.py b/tests/localization_test.py
@@ -100,7 +100,7 @@ def _run_SCF(spinpol):
             3,
             2,
             scf_params={"mixfrac": 0.3, "maxscf": 50},
-            grid_params={"ngrid": 1000},
+            grid_params={"ngrid": 1000, "ngrid_coarse": 300},
         )
 
         output_dict = {"Atom": Al_at, "model": model, "SCF_out": output}

diff --git a/tests/pressure_log_test.py b/tests/pressure_log_test.py
@@ -112,7 +112,7 @@ def _run_SCF():
             3,
             3,
             scf_params={"maxscf": 5, "mixfrac": 0.3},
-            grid_params={"ngrid": 1000},
+            grid_params={"ngrid": 1000, "ngrid_coarse": 300},
             band_params={"nkpts": 50},
             verbosity=1,
             grid_type="log",

diff --git a/tests/pressure_sqrt_test.py b/tests/pressure_sqrt_test.py
@@ -103,7 +103,7 @@ def _run_SCF():
             6,
             8,
             scf_params={"maxscf": 5, "mixfrac": 0.3},
-            grid_params={"ngrid": 1000},
+            grid_params={"ngrid": 1000, "ngrid_coarse": 300},
             band_params={"nkpts": 50},
             verbosity=1,
             grid_type="sqrt",

diff --git a/tests/serial_test.py b/tests/serial_test.py
@@ -59,7 +59,7 @@ def _run(ngrid):
             2,
             scf_params={"maxscf": 1, "mixfrac": 0.7},
             band_params={"nkpts": 30},
-            grid_params={"ngrid": ngrid},
+            grid_params={"ngrid": ngrid, "ngrid_coarse": 300},
         )
 
         # extract the total free energy

diff --git a/tests/spin_test.py b/tests/spin_test.py
@@ -66,7 +66,7 @@ def _run(spinmag):
             5,
             scf_params={"maxscf": 4, "mixfrac": 0.3},
             band_params={"nkpts": 50},
-            grid_params={"ngrid": 1000},
+            grid_params={"ngrid": 1000, "ngrid_coarse": 300},
         )
 
         # extract the total free energy

diff --git a/tests/unbound_test.py b/tests/unbound_test.py
@@ -49,7 +49,7 @@ def _run():
             3,
             3,
             scf_params={"maxscf": 3, "mixfrac": 0.3},
-            grid_params={"ngrid": 1000},
+            grid_params={"ngrid": 1000, "ngrid_coarse": 300},
             force_bound=[[0, 0, 0]],
         )