class TestBLJ_CPP_Bulk(_base_test._TestConfiguration): def setUp(self): natoms = 50 rcut = 1.6 ntypeA = int(natoms * 0.8) self.x0 = _x0.copy() boxl = 7. boxvec = np.array([boxl]*3) self.pot = BLJCut(natoms, ntypeA, rcut=rcut, boxvec=boxvec) self.pot_fortran = LJpshift(natoms, ntypeA, boxl=boxl, rcut=rcut) self.e0 = 6971.685336750815 def test_against_fortran(self): efort = self.pot_fortran.getEnergy(self.x0) self.assertAlmostEqual(self.e0, efort)
class TestBLJ_CPP_Bulk(_base_test._TestConfiguration): def setUp(self): natoms = 50 rcut = 1.6 ntypeA = int(natoms * 0.8) self.x0 = _x0.copy() boxl = 7. boxvec = np.array([boxl] * 3) self.pot = BLJCut(natoms, ntypeA, rcut=rcut, boxvec=boxvec) self.pot_fortran = LJpshift(natoms, ntypeA, boxl=boxl, rcut=rcut) self.e0 = 6971.685336750815 def test_against_fortran(self): efort = self.pot_fortran.getEnergy(self.x0) self.assertAlmostEqual(self.e0, efort)
class TestBLJ_CPP_simple(_base_test._TestConfiguration): def setUp(self): natoms = 50 rcut = 1.6 ntypeA = int(natoms * 0.8) self.x0 = _x0.copy() self.pot = BLJCut(natoms, ntypeA, rcut=rcut) self.e0 = 1412.0144910476681 self.pot_fortran = LJpshift(natoms, ntypeA, rcut=rcut) def test_against_fortran(self): efort = self.pot_fortran.getEnergy(self.x0) self.assertAlmostEqual(self.e0, efort)