def test_ewald():
particles1 = [[0.0, 0, 0], [0.5, 0.5, 0.5]]
types1 = ["Li", "Cl"]
box = [1.0, 1.0, 1.0]
li = Molecule([Atom('Li', [0, 0, 0], name='Li+')])
cl = Molecule([Atom('Cl', [0, 0, 0], name='Cl-')])
cell_par = 2.0
rocksalt = crystal([[0.0, 0.0, 0.0], [0.5, 0.5, 0.5]], # Fractional Positions
[li, cl], # Molecules
225, # Space Group
cellpar = [cell_par, cell_par, cell_par, 90, 90, 90], # unit cell parameters
repetitions = [1, 1, 1]) # unit cell repetitions in each direction
particles1 = rocksalt.r_array
types1 = rocksalt.type_array.astype("S2")
box = np.diagonal(rocksalt.box_vectors)
# for k_max in (2, 3, 4, 5, 6):
rcut = cell_par * 4
ewald = Ewald({"Li": 1, "Cl": -1}, rcut=rcut, alpha=(3.6/0.9)**0.5, kmax=10)
result = ewald.real(particles1, types1, particles1, types1, box)
print("Real", result)
result = ewald.reciprocal(particles1, types1, particles1, types1, box)
print("Reciprocal", result)
print("Whole", ewald.interaction(particles1, types1, particles1, types1, box) / 2)
print("Madelung", madelung(rmin(rocksalt), ROCKSALT_M)/2)
def test_ewald_wurtzite():
particles1 = [[0.0, 0, 0], [0.5, 0.5, 0.5]]
types1 = ["Li", "Cl"]
box = [1.0, 1.0, 1.0]
li = Molecule([Atom('Li', [0, 0, 0], name='Li+')])
cl = Molecule([Atom('Cl', [0, 0, 0], name='Cl-')])
cell_param = 0.45
wurtz = crystal(
[[2 / 3., 1 / 3., 0.0], [2 / 3., 1 / 3., 3 / 8.]
], # Fractional Positions
[li, cl], # Molecules
186, # Space Group
cellpar=[
cell_param * 1., cell_param * 1., cell_param * 2. * (2 / 3.)**0.5,
90, 90, 120
], # unit cell parameters
repetitions=[1, 1, 1]) # unit cell repetitions in each direction
# Volume is the same
a, b, c = wurtz.box_vectors
#
# print("Volume 1", np.dot(a, np.cross(b, c)))
# print("Volume 2", np.prod(np.diagonal(wurtz.box_vectors)))
# straight_box = np.diag(np.diagonal(wurtz.box_vectors))
# wurtz.box_vectors = straight_box
# wurtz.r_array = minimum_image(wurtz.r_array + cell_param/2, np.diagonal(wurtz.box_vectors))
particles1 = wurtz.r_array
types1 = wurtz.type_array.astype("S2")
# box = np.diagonal(wurtz.box_vectors)
box = wurtz.box_vectors
# for k_max in (2, 3, 4, 5, 6):
rcut = cell_param * 4
ewald = Ewald({
"Li": 1,
"Cl": -1
},
rcut=rcut,
alpha=(3.6 / 0.9)**0.5,
kmax=10)
result = ewald.real(particles1, types1, particles1, types1, box)
# print("Real", result)
# result = ewald.reciprocal(particles1, types1, particles1, types1, box)
# print("Reciprocal", result)
# print("Dipole", ewald.dipole_correction(particles1, types1, box) / 4)
print("Whole",
ewald.interaction(particles1, types1, particles1, types1, box) / 2)
print("Madelung", madelung(rmin(wurtz), WURTZ_M) / 2)
def test_ewald_wurtzite():
particles1 = [[0.0, 0, 0], [0.5, 0.5, 0.5]]
types1 = ["Li", "Cl"]
box = [1.0, 1.0, 1.0]
li = Molecule([Atom('Li', [0, 0, 0], name='Li+')])
cl = Molecule([Atom('Cl', [0, 0, 0], name='Cl-')])
cell_param = 0.45
wurtz = crystal([[2/3., 1/3., 0.0], [2/3., 1/3., 3/8.]], # Fractional Positions
[li, cl], # Molecules
186, # Space Group
cellpar = [cell_param * 1., cell_param * 1., cell_param * 2. * (2/3.)**0.5, 90, 90, 120], # unit cell parameters
repetitions = [1, 1, 1]) # unit cell repetitions in each direction
# Volume is the same
a, b, c = wurtz.box_vectors
#
# print("Volume 1", np.dot(a, np.cross(b, c)))
# print("Volume 2", np.prod(np.diagonal(wurtz.box_vectors)))
# straight_box = np.diag(np.diagonal(wurtz.box_vectors))
# wurtz.box_vectors = straight_box
# wurtz.r_array = minimum_image(wurtz.r_array + cell_param/2, np.diagonal(wurtz.box_vectors))
particles1 = wurtz.r_array
types1 = wurtz.type_array.astype("S2")
# box = np.diagonal(wurtz.box_vectors)
box = wurtz.box_vectors
# for k_max in (2, 3, 4, 5, 6):
rcut = cell_param * 4
ewald = Ewald({"Li": 1, "Cl": -1}, rcut=rcut, alpha=(3.6/0.9)**0.5, kmax=10)
result = ewald.real(particles1, types1, particles1, types1, box)
# print("Real", result)
# result = ewald.reciprocal(particles1, types1, particles1, types1, box)
# print("Reciprocal", result)
# print("Dipole", ewald.dipole_correction(particles1, types1, box) / 4)
print("Whole", ewald.interaction(particles1, types1, particles1, types1, box) / 2)
print("Madelung", madelung(rmin(wurtz), WURTZ_M)/2)
def test_ewald():
particles1 = [[0.0, 0, 0], [0.5, 0.5, 0.5]]
types1 = ["Li", "Cl"]
box = [1.0, 1.0, 1.0]
li = Molecule([Atom('Li', [0, 0, 0], name='Li+')])
cl = Molecule([Atom('Cl', [0, 0, 0], name='Cl-')])
cell_par = 2.0
rocksalt = crystal(
[[0.0, 0.0, 0.0], [0.5, 0.5, 0.5]], # Fractional Positions
[li, cl], # Molecules
225, # Space Group
cellpar=[cell_par, cell_par, cell_par, 90, 90,
90], # unit cell parameters
repetitions=[1, 1, 1]) # unit cell repetitions in each direction
particles1 = rocksalt.r_array
types1 = rocksalt.type_array.astype("S2")
box = np.diagonal(rocksalt.box_vectors)
# for k_max in (2, 3, 4, 5, 6):
rcut = cell_par * 4
ewald = Ewald({
"Li": 1,
"Cl": -1
},
rcut=rcut,
alpha=(3.6 / 0.9)**0.5,
kmax=10)
result = ewald.real(particles1, types1, particles1, types1, box)
print("Real", result)
result = ewald.reciprocal(particles1, types1, particles1, types1, box)
print("Reciprocal", result)
print("Whole",
ewald.interaction(particles1, types1, particles1, types1, box) / 2)
print("Madelung", madelung(rmin(rocksalt), ROCKSALT_M) / 2)