emt.set_subtractE0(False)
atoms_kim.set_calculator(kim)
atoms_emt.set_calculator(emt)
ek = atoms_kim.get_potential_energy()
ee = atoms_emt.get_potential_energy()
ReportTest(txt + "Total energy", ek, ee, 1e-8)
ek = atoms_kim.get_potential_energies()
ee = atoms_emt.get_potential_energies()
for i in range(0, natoms, step):
ReportTest(txt + "Energy of atom %i" % (i, ), ek[i], ee[i], 1e-8)
fk = atoms_kim.get_forces()
fe = atoms_emt.get_forces()
n = 0
for i in range(0, natoms, step):
n = (n + 1) % 3
ReportTest(txt + "Force(%i) of atom %i" % (n, i), fk[i, n],
fe[i, n], 1e-8)
sk = atoms_kim.get_stress()
se = atoms_emt.get_stress()
for i in range(6):
ReportTest(txt + "Stress(%i)" % (i, ), sk[i], se[i], 1e-8)
sk = atoms_kim.get_stresses()
se = atoms_emt.get_stresses()
for i in range(0, natoms, step):
n = (n + 1) % 6
# Volume per atom is not defined the same way: greater tolerance needed
ReportTest(txt + "Stress(%i) of atom %i" % (n, i), sk[i, n],
se[i, n], 1e-3)
ReportTest.Summary()
MaxwellBoltzmannDistribution(atoms, 300 * units.kB)
s = atoms.get_stress()
print
print "Stress:", s
s = atoms.get_stress()
print
print "Stress:", s
atoms = FaceCenteredCubic(directions=((1,0,0), (0,1,0), (0,0,1)),
size=(15,15,15), symbol="Cu", pbc=True)
atoms.set_calculator(EMT())
s = atoms.get_stress()
atoms.get_forces()
atoms.get_forces()
MaxwellBoltzmannDistribution(atoms, 300 * units.kB)
atoms.get_forces()
atoms.get_forces()
atoms = FaceCenteredCubic(directions=((1,0,0), (0,1,0), (0,0,1)),
size=(15,15,15), symbol="Cu", pbc=True)
atoms.set_calculator(EMT())
atoms.get_stresses()
atoms.get_stresses()
MaxwellBoltzmannDistribution(atoms, 300 * units.kB)
atoms.get_stresses()
atoms.get_stresses()
print
print
print "No crash: Test passes succesfully!"
emt = EMT()
emt.set_subtractE0(False)
atoms_kim.set_calculator(kim)
atoms_emt.set_calculator(emt)
ek = atoms_kim.get_potential_energy()
ee = atoms_emt.get_potential_energy()
ReportTest(txt+"Total energy", ek, ee, 1e-8)
ek = atoms_kim.get_potential_energies()
ee = atoms_emt.get_potential_energies()
for i in range(0, natoms, step):
ReportTest(txt+"Energy of atom %i" % (i,), ek[i], ee[i], 1e-8)
fk = atoms_kim.get_forces()
fe = atoms_emt.get_forces()
n = 0
for i in range(0, natoms, step):
n = (n + 1) % 3
ReportTest(txt+"Force(%i) of atom %i" % (n, i), fk[i, n], fe[i, n], 1e-8)
sk = atoms_kim.get_stress()
se = atoms_emt.get_stress()
for i in range(6):
ReportTest(txt+"Stress(%i)" % (i,), sk[i], se[i], 1e-8)
sk = atoms_kim.get_stresses()
se = atoms_emt.get_stresses()
for i in range(0, natoms, step):
n = (n + 1) % 6
# Volume per atom is not defined the same way: greater tolerance needed
ReportTest(txt+"Stress(%i) of atom %i" % (n, i), sk[i, n], se[i, n], 1e-3)
ReportTest.Summary()
