def energy_correction(basis_sets, deriv, ref_energies):
low_cbs_hess = corl_xtpl_helgaker_2("basis set xtpl Hess", basis_sets[1],
deriv[2], basis_sets[0], deriv[1])
low_cbs_e = corl_xtpl_helgaker_2("basis set xtpl E", basis_sets[1],
ref_energies[2], basis_sets[0],
ref_energies[1])
# This is, for instance, mp2/[T,Q]Z + CCSD(T)/DZ - mp2/DZ + SCF/QZ
final_hess = Matrix.from_array(low_cbs_hess.np + deriv[0].np -
deriv[3].np + deriv[4].np)
final_en = low_cbs_e + ref_energies[0] - ref_energies[3] + ref_energies[4]
return final_en, final_hess, low_cbs_e
Px += (4.0 * J_mo - K_mo - Kt_mo).reshape(prod.nrot)
Mx += (Kt_mo - K_mo).reshape(prod.nrot)
P[:, jb] = Px
M[:, jb] = Mx
Px_2, Mx_2 = prod.jk_RHF(fake_guess[:, jb])
P2[:, jb] = Px_2
M2[:, jb] = Mx_2
NH = np.einsum("ij,jk->ik", M, P)
NH2 = np.einsum("ij,jk->ik", M2, P2)
w, X = np.linalg.eig(NH)
w_NH = np.sqrt(w[w.argsort()])
w, X = np.linalg.eig(NH2)
w_NH2 = np.sqrt(w[w.argsort()])
Mhalf2 = Matrix.from_array(M2)
Mhalf = Matrix.from_array(M)
Mhalf.power(0.5, 1.0e-16)
Mhalf2.power(0.5, 1.0e-16)
Mhalf = Mhalf.to_array()
Mhalf2 = Mhalf2.to_array()
H = np.einsum("ij,jk,km->im", Mhalf, P, Mhalf)
H2 = np.einsum("ij,jk,km->im", Mhalf2, P2, Mhalf2)
w, X = np.linalg.eigh(H)
w_H = np.sqrt(w[w.argsort()])
w, X = np.linalg.eigh(H2)
w_H2 = np.sqrt(w[w.argsort()])
wm, X = np.linalg.eig(M)
wp, X = np.linalg.eig(P)