Merge pull request #201 from timcallow/better_defaults

Use a better set of defaults

atoMEC/config.py

@@ -7,29 +7,29 @@
 spinpol = False  # spin-polarized functional
 xfunc_id = "lda_x"  # exchange functional (libxc ref)
 cfunc_id = "lda_c_pw"  # correlation functional (libxc ref)
-bc = "dirichlet"  # boundary condition
-unbound = "ideal"  # treatment for unbound electrons
+bc = "bands"  # boundary condition
+unbound = "quantum"  # treatment for unbound electrons
 v_shift = True  # whether to shift the KS potential vertically
 
 # numerical grid for static calculations
-grid_params = {"ngrid": 1000, "x0": -12, "ngrid_coarse": 300, "s0": 1e-3}
+grid_params = {"ngrid": 500, "x0": -12, "ngrid_coarse": 300, "s0": 1e-3}
 # convergence parameters for static calculations
 conv_params = {
-    "econv": 1.0e-5,
-    "nconv": 1.0e-4,
+    "econv": 1.0e-6,
+    "nconv": 1.0e-5,
     "vconv": 1.0e-4,
     "eigtol": 1.0e-4,
     "bandtol": 1.0e-3,
 }
 # scf parameters
 scf_params = {"maxscf": 50, "mixfrac": 0.3}
 # band parameters for massacrier band model
-band_params = {"nkpts": 50, "de_min": 1e-3}
+band_params = {"nkpts": 30, "de_min": 1e-3}
 
 # forced bound energy levels (default none)
 force_bound = []
 
-grid_type = "log"
+grid_type = "sqrt"
 
 # parallelization
 numcores = 0  # defaults to serial

tests/boundary_conditions_test.py

@@ -81,6 +81,7 @@ def _run(bc):
 
 if __name__ == "__main__":
     config.numcores = -1
+    config.fp = np.float32
     dirichlet = TestBcs._run("dirichlet")
     neumann = TestBcs._run("neumann")
     bands = TestBcs._run("bands")

tests/functionals_test.py

@@ -12,11 +12,11 @@
 
 
 # expected values and tolerance
-lda_expected = -158.66453567079228
-gdsmfb_expected = -158.6079090856573
-no_xc_expected = -144.49795725080637
-no_hxc_expected = -249.50772961499766
-gga_expected = -159.37528906276566
+lda_expected = -161.13694055882937
+gdsmfb_expected = -161.07726791735197
+no_xc_expected = -147.69699056522276
+no_hxc_expected = -249.7299062816172
+gga_expected = -161.79172099868805
 accuracy = 1e-3
 
 
@@ -91,6 +91,7 @@ def _run(func):
             6,
             scf_params={"maxscf": 5, "mixfrac": 0.3},
             grid_params={"ngrid": 1000},
+            band_params={"nkpts": 30},
         )
 
         # extract the total free energy

tests/localization_test.py

@@ -91,7 +91,9 @@ def _run_SCF(spinpol):
 
         # set up the atom and model
         Al_at = Atom("Al", 0.01, radius=5.0, units_temp="eV")
-        model = models.ISModel(Al_at, unbound="quantum", spinpol=spinpol)
+        model = models.ISModel(
+            Al_at, unbound="quantum", bc="dirichlet", spinpol=spinpol
+        )
 
         # run the SCF calculation
         output = model.CalcEnergy(
@@ -136,6 +138,7 @@ def _run_ELF(input_SCF, method, spinpol):
             unbound=input_SCF["model"].unbound,
             spinpol=input_SCF["model"].spinpol,
             write_info=False,
+            bc="dirichlet",
         )
 
         ELF = localization.ELFTools(
@@ -177,6 +180,7 @@ def _run_epdc(input_SCF, method, spinpol):
             unbound=input_SCF["model"].unbound,
             spinpol=input_SCF["model"].spinpol,
             write_info=False,
+            bc="dirichlet",
         )
 
         ELF = localization.ELFTools(

tests/pressure_test_log.py

@@ -113,6 +113,7 @@ def _run_SCF():
             grid_params={"ngrid": 1000},
             band_params={"nkpts": 50},
             verbosity=1,
+            grid_type="log",
         )
 
         output_dict = {"Atom": Li_at, "model": model, "SCF_out": output}

tests/unbound_test.py

@@ -42,7 +42,7 @@ def _run():
             units_temp="eV",
             units_radius="angstrom",
         )
-        model = models.ISModel(Be_at, unbound="ideal")
+        model = models.ISModel(Be_at, unbound="ideal", bc="dirichlet")
 
         # run the SCF calculation
         output = model.CalcEnergy(