def testRepAndKpts(self):
def dummy(t):
target1 = 40.0 / (t[0][0] * t[1][0])
target1 += 10.0 / t[0][0]
target2 = 10.0 / t[0][1]
target3 = 10.0 / (t[0][2] * t[1][2])
target4 = 50000 / t[2]
return target1 + target2 + target3 + target4
def isConverged(t, old_t):
return (abs(dummy(t) - dummy(old_t))) / 1
def generator(group):
return (group["size"].repetition(), group["size"].kpts(), group["extra"].value())
converger = Converger(
isConverged,
generator,
None,
RepetionAndKptsGroup("size", (2, 2, 1)),
PositiveFloatParameter("extra", 5000.0, improvement_factor=2),
)
converger.run()
self.assertEqual(converger["size"].kpts(), (4, 1, 2))
self.assertEqual(converger["size"].repetition(), (5, 3, 2))
def testEMT(self):
def isConverged(structures, old_structures):
differences = []
for s1, s2 in [structures, old_structures]:
diff = s1.get_total_energy() - s2.get_total_energy()
differences.append(diff)
value = abs(differences[0] - differences[1]) / 0.01
return value
def generator(group):
structures = []
for position in ["ontop", "bridge"]:
slab = fcc111("Au", size=group["repeats"].value(), vacuum=10.0)
add_adsorbate(slab, "Au", 3, position=position)
slab = fixBelow(slab, slab.positions[:, 2].min() + 1e-2)
slab.set_calculator(EMT())
structures.append(slab)
return structures
converger = Converger(isConverged, generator, None, KptsGroup("repeats", (1, 1, 1)))
converger.run()
structures = converger.generate()