1. atoms#

1.1. get_index_matrices#

Build index matrices M and N to build the real and reciprocal space samplings.

Python

Julia

 1ms = np.arange(np.prod(self.s))
 2m1 = np.floor(ms / (self.s[2] * self.s[1])) % self.s[0]
 3m2 = np.floor(ms / self.s[2]) % self.s[1]
 4m3 = ms % self.s[2]
 5M = np.column_stack((m1, m2, m3))
 6
 7n1 = m1 - (m1 > self.s[0] / 2) * self.s[0]
 8n2 = m2 - (m2 > self.s[1] / 2) * self.s[1]
 9n3 = m3 - (m3 > self.s[2] / 2) * self.s[2]
10N = np.column_stack((n1, n2, n3))

 1ms = 0:prod(s)-1
 2m1 = floor.(Int64, ms ./ (s[3] .* s[2])) .% s[1]
 3m2 = floor.(Int64, ms ./ s[3]) .% s[2]
 4m3 = ms .% s[3]
 5M = [m1 m2 m3]
 6
 7n1 = m1 .- (m1 .> s[1] ./ 2.0) .* s[1]
 8n2 = m2 .- (m2 .> s[2] ./ 2.0) .* s[2]
 9n3 = m3 .- (m3 .> s[3] ./ 2.0) .* s[3]
10N = [n1 n2 n3]

1.2. set_cell#

Build the unit cell and create the respective sampling.

Python

Julia

1self.Natoms = len(self.atom)
2self.Nstate = len(self.f)
3
4R = self.a * np.eye(3)
5self.Omega = np.abs(np.linalg.det(R))
6self.r = M @ np.linalg.inv(np.diag(self.s)) @ R.T

1Natoms = length(atom)
2Nstate = length(f)
3
4R = a .* Matrix(1.0I, 3, 3)
5Omega = abs(det(R))
6r = M * inv(Diagonal(s)) * R'

1.3. set_G#

Build G-vectors, build squared magnitudes G2, and generate the active space.

Python

Julia

1G = 2 * np.pi * N @ np.linalg.inv(self.R)
2G2 = np.linalg.norm(G, axis=1)**2
3active = np.nonzero(G2 <= 2 * self.ecut)
4self.G2c = G2[active]
5self.Sf = np.sum(np.exp(-1j * self.G @ self.X.T), axis=1)

1G = 2.0 .* pi .* N * inv(R)
2G2 = sum(G .^ 2.0; dims = 2)
3active = G2 .<= 2.0 * ecut
4G2c = G2[active]
5Sf = sum(exp.(-1im .* G * X'), dims = 2)