3. energies#
3.1. get_Ekin#
Calculate the kinetic energy.
Python | Julia |
|---|---|
1F = np.diag(atoms.f)
2T = -0.5 * np.trace(F @ W.conj().T @ op.L(W))
3return np.real(T)
| 1F = Diagonal(atoms.f)
2T = -0.5 * tr(F * W' * op_L(atoms, W))
3return real(T)
|
3.2. get_Ecoul#
Calculate the Coulomb energy.
Python | Julia |
|---|---|
1Ecoul = 0.5 * n @ op.Jdag(op.O(phi))
2return np.real(Ecoul)
| 1Ecoul = 0.5 * (n' * op_Jdag(atoms, op_O(atoms, phi)))
2return real(Ecoul[1])
|
3.3. get_Exc#
Calculate the exchange-correlation energy.
Python | Julia |
|---|---|
1Exc = n @ op.Jdag(op.O(op.J(exc)))
2return np.real(Exc)
| 1Exc = n' * op_Jdag(atoms, op_O(atoms, op_J(atoms, exc)))
2return real(Exc[1])
|
3.4. get_Een#
Calculate the electron-ion interaction.
Python | Julia |
|---|---|
1Een = Vreciproc.conj().T @ n
2return np.real(Een)
| 1Een = Vreciproc' * n
2return real(Een[1])
|