example_inverse_design Namespace Reference

Variables
	bilayer = make_aa_prime_mos2_bilayer(6.5)
	b1u = np.array([Fraction(0, 1), Fraction(1, 1)], dtype=object)
	b2u = np.array([Fraction(0, 1), Fraction(0, 1)], dtype=object)
	b3u = np.array([Fraction(0, 1), Fraction(0, 1)], dtype=object)
	l1u = np.array([Fraction(-1, 1), Fraction(1, 1)], dtype=object)
	l2u = np.array([Fraction(121, 1), Fraction(119, 1)], dtype=object)
	beta = Fraction(1, 1)
	result
	F = result.F
	hetero_bilayer
	sigmaA = abs(hetero_bilayer.bicrystal.sigmaA)
	sigmaB = abs(hetero_bilayer.bicrystal.sigmaB)
	exp_number_of_atoms_top_layer = sigmaA * len(hetero_bilayer.top_layer.basis_atoms)
	exp_number_of_atoms_bottom_layer = sigmaB * len(hetero_bilayer.bottom_layer.basis_atoms)
	bicrystal = hetero_bilayer.bicrystal
	ell1 = gb.LatticeVector2D(np.array([1, 0], dtype=np.int64), bicrystal.csl)
	ell2 = gb.LatticeVector2D(np.array([0, 1], dtype=np.int64), bicrystal.csl)
	positions
	atom_types
	charges
	labels
	molecule_ids
bool	do_rotate = True
	ell1_cart = np.array(ell1.cartesian(), dtype=float)
	ell2_cart = np.array(ell2.cartesian(), dtype=float)
	theta = np.arctan2(ell1_cart[1], ell1_cart[0])
	R
	filename
	atom_style
	z_padding

Variable Documentation

atom_style

example_inverse_design.atom_style

Definition at line 136 of file example_inverse_design.py.

atom_types

example_inverse_design.atom_types

Definition at line 94 of file example_inverse_design.py.

b1u

example_inverse_design.b1u = np.array([Fraction(0, 1), Fraction(1, 1)], dtype=object)

Definition at line 26 of file example_inverse_design.py.

b2u

example_inverse_design.b2u = np.array([Fraction(0, 1), Fraction(0, 1)], dtype=object)

Definition at line 27 of file example_inverse_design.py.

b3u

example_inverse_design.b3u = np.array([Fraction(0, 1), Fraction(0, 1)], dtype=object)

Definition at line 28 of file example_inverse_design.py.

beta

example_inverse_design.beta = Fraction(1, 1)

Definition at line 33 of file example_inverse_design.py.

bicrystal

example_inverse_design.bicrystal = hetero_bilayer.bicrystal

Definition at line 83 of file example_inverse_design.py.

bilayer

example_inverse_design.bilayer = make_aa_prime_mos2_bilayer(6.5)

Definition at line 18 of file example_inverse_design.py.

charges

example_inverse_design.charges

Definition at line 94 of file example_inverse_design.py.

do_rotate

bool example_inverse_design.do_rotate = True

Definition at line 102 of file example_inverse_design.py.

ell1

example_inverse_design.ell1 = gb.LatticeVector2D(np.array([1, 0], dtype=np.int64), bicrystal.csl)

Definition at line 86 of file example_inverse_design.py.

ell1_cart

example_inverse_design.ell1_cart = np.array(ell1.cartesian(), dtype=float)

Definition at line 104 of file example_inverse_design.py.

ell2

example_inverse_design.ell2 = gb.LatticeVector2D(np.array([0, 1], dtype=np.int64), bicrystal.csl)

Definition at line 87 of file example_inverse_design.py.

ell2_cart

example_inverse_design.ell2_cart = np.array(ell2.cartesian(), dtype=float)

Definition at line 105 of file example_inverse_design.py.

exp_number_of_atoms_bottom_layer

example_inverse_design.exp_number_of_atoms_bottom_layer = sigmaB * len(hetero_bilayer.bottom_layer.basis_atoms)

Definition at line 75 of file example_inverse_design.py.

exp_number_of_atoms_top_layer

example_inverse_design.exp_number_of_atoms_top_layer = sigmaA * len(hetero_bilayer.top_layer.basis_atoms)

Definition at line 74 of file example_inverse_design.py.

F

example_inverse_design.F = result.F

Definition at line 50 of file example_inverse_design.py.

filename

example_inverse_design.filename

Definition at line 129 of file example_inverse_design.py.

hetero_bilayer

example_inverse_design.hetero_bilayer

Initial value:

=  heterodeform_bilayer(
    bilayer,
    F_bottom=F,
    F_top=np.eye(2),
)

Definition at line 66 of file example_inverse_design.py.

l1u

example_inverse_design.l1u = np.array([Fraction(-1, 1), Fraction(1, 1)], dtype=object)

Definition at line 30 of file example_inverse_design.py.

l2u

example_inverse_design.l2u = np.array([Fraction(121, 1), Fraction(119, 1)], dtype=object)

Definition at line 31 of file example_inverse_design.py.

labels

example_inverse_design.labels

Definition at line 94 of file example_inverse_design.py.

molecule_ids

example_inverse_design.molecule_ids

Definition at line 94 of file example_inverse_design.py.

positions

list example_inverse_design.positions

Initial value:

=  [
        tuple(R @ np.array([x, y])) + (z,)
        for (x, y, z) in positions
    ]

Definition at line 94 of file example_inverse_design.py.

R

example_inverse_design.R

Initial value:

=  np.array([
        [np.cos(-theta), -np.sin(-theta)],
        [np.sin(-theta),  np.cos(-theta)],
    ])

Definition at line 110 of file example_inverse_design.py.

result

example_inverse_design.result

Initial value:

=  run_inverse_design(
    A=bilayer.bottom_layer.A,
    b1u=b1u,
    b2u=b2u,
    b3u=b3u,
    l1u=l1u,
    l2u=l2u,
    beta=beta,
)

Definition at line 40 of file example_inverse_design.py.

sigmaA

example_inverse_design.sigmaA = abs(hetero_bilayer.bicrystal.sigmaA)

Definition at line 72 of file example_inverse_design.py.

sigmaB

example_inverse_design.sigmaB = abs(hetero_bilayer.bicrystal.sigmaB)

Definition at line 73 of file example_inverse_design.py.

theta

example_inverse_design.theta = np.arctan2(ell1_cart[1], ell1_cart[0])

Definition at line 108 of file example_inverse_design.py.

z_padding

example_inverse_design.z_padding

Definition at line 137 of file example_inverse_design.py.