Ca, Da = diag_H(H, nbeta)
Cb, Db = diag_H(H, nalpha)
t = time.time()
E = 0.0
Enuc = mol.nuclear_repulsion_energy()
Eold = 0.0
# Initialize the JK object
jk = psi4.core.JK.build(wfn.basisset())
jk.initialize()
# Build a DIIS helper object
diisa = scf_helper.DIIS_helper()
diisb = scf_helper.DIIS_helper()
print('\nTotal time taken for setup: %.3f seconds' % (time.time() - t))
print('\nStart SCF iterations:\n')
t = time.time()
for SCF_ITER in range(1, maxiter + 1):
# Build Fock matrices
J, K = scf_helper.compute_jk(jk, [Ca[:, :nbeta], Cb[:, :nalpha]])
J = J[0] + J[1]
Fa = H + J - K[0]
Fb = H + J - K[1]
Docc = np.dot(Cnocc, Cnocc.T)
Cndocc = C[:, :ndocc]
Ddocc = np.dot(Cndocc, Cndocc.T)
t = time.time()
E = 0.0
Enuc = mol.nuclear_repulsion_energy()
Eold = 0.0
iter_type = 'CORE'
# Initialize the JK object
jk = psi4.core.JK.build(wfn.basisset())
jk.initialize()
# Build a DIIS helper object
diis = scf_helper.DIIS_helper()
print('\nTotal time taken for setup: %.3f seconds' % (time.time() - t))
print('\nStart SCF iterations:\n')
t = time.time()
for SCF_ITER in range(1, maxiter + 1):
# Build a and b fock matrices
J, K = scf_helper.compute_jk(jk, [C[:, :nocc], C[:, :ndocc]])
J = J[0] + J[1]
Fa = H + J - K[0]
Fb = H + J - K[1]
# Build MO Fock matrix
print('\nNumber of occupied orbitals: %d\n' % ndocc)
print('Number of basis functions: %d\n' % nbf)
# Build H_core
V = mints.ao_potential()
T = mints.ao_kinetic()
H = T.clone()
H.add(V)
# Orthogonalizer A = S^(-1/2)
A = mints.ao_overlap()
A.power(-0.5, 1.e-16)
# Build diis
diis = helper_HF.DIIS_helper(max_vec=6)
# Diagonalize routine
def build_orbitals(diag):
Fp = psi4.core.Matrix.triplet(A, diag, A, True, False, True)
Cp = psi4.core.Matrix(nbf, nbf)
eigvals = psi4.core.Vector(nbf)
Fp.diagonalize(Cp, eigvals, psi4.core.DiagonalizeOrder.Ascending)
C = psi4.core.Matrix.doublet(A, Cp, False, False)
Cocc = psi4.core.Matrix(nbf, ndocc)
Cocc.np[:] = C.np[:, :ndocc]