def update_amps(cc, t1, t2, eris):
assert (isinstance(eris, _PhysicistsERIs))
nocc, nvir = t1.shape
fock = eris.fock
fov = fock[:nocc, nocc:]
foo = fock[:nocc, :nocc]
fvv = fock[nocc:, nocc:]
tau = imd.make_tau(t2, t1, t1)
Fvv = imd.cc_Fvv(t1, t2, eris)
Foo = imd.cc_Foo(t1, t2, eris)
Fov = imd.cc_Fov(t1, t2, eris)
Woooo = imd.cc_Woooo(t1, t2, eris)
Wvvvv = imd.cc_Wvvvv(t1, t2, eris)
Wovvo = imd.cc_Wovvo(t1, t2, eris)
# Move energy terms to the other side
Fvv -= np.diag(np.diag(fvv))
Foo -= np.diag(np.diag(foo))
# T1 equation
t1new = einsum('ie,ae->ia', t1, Fvv)
t1new += -einsum('ma,mi->ia', t1, Foo)
t1new += einsum('imae,me->ia', t2, Fov)
t1new += -einsum('nf,naif->ia', t1, eris.ovov)
t1new += -0.5 * einsum('imef,maef->ia', t2, eris.ovvv)
t1new += -0.5 * einsum('mnae,mnie->ia', t2, eris.ooov)
t1new += fov.conj()
# T2 equation
Ftmp = Fvv - 0.5 * einsum('mb,me->be', t1, Fov)
tmp = einsum('ijae,be->ijab', t2, Ftmp)
t2new = tmp - tmp.transpose(0, 1, 3, 2)
Ftmp = Foo + 0.5 * einsum('je,me->mj', t1, Fov)
tmp = einsum('imab,mj->ijab', t2, Ftmp)
t2new -= tmp - tmp.transpose(1, 0, 2, 3)
t2new += np.asarray(eris.oovv).conj()
t2new += 0.5 * einsum('mnab,mnij->ijab', tau, Woooo)
t2new += 0.5 * einsum('ijef,abef->ijab', tau, Wvvvv)
tmp = einsum('imae,mbej->ijab', t2, Wovvo)
tmp -= -einsum('ie,ma,mbje->ijab', t1, t1, eris.ovov)
tmp = tmp - tmp.transpose(1, 0, 2, 3)
tmp = tmp - tmp.transpose(0, 1, 3, 2)
t2new += tmp
tmp = einsum('ie,jeba->ijab', t1, np.array(eris.ovvv).conj())
t2new += (tmp - tmp.transpose(1, 0, 2, 3))
tmp = einsum('ma,ijmb->ijab', t1, np.asarray(eris.ooov).conj())
t2new -= (tmp - tmp.transpose(0, 1, 3, 2))
mo_e = eris.fock.diagonal().real
eia = mo_e[:nocc, None] - mo_e[None, nocc:]
eijab = lib.direct_sum('ia,jb->ijab', eia, eia)
t1new /= eia
t2new /= eijab
return t1new, t2new
def update_amps(cc, t1, t2, eris):
assert(isinstance(eris, _PhysicistsERIs))
nocc, nvir = t1.shape
fock = eris.fock
fov = fock[:nocc,nocc:]
mo_e_o = eris.mo_energy[:nocc]
mo_e_v = eris.mo_energy[nocc:] + cc.level_shift
tau = imd.make_tau(t2, t1, t1)
Fvv = imd.cc_Fvv(t1, t2, eris)
Foo = imd.cc_Foo(t1, t2, eris)
Fov = imd.cc_Fov(t1, t2, eris)
Woooo = imd.cc_Woooo(t1, t2, eris)
Wvvvv = imd.cc_Wvvvv(t1, t2, eris)
Wovvo = imd.cc_Wovvo(t1, t2, eris)
# Move energy terms to the other side
Fvv[np.diag_indices(nvir)] -= mo_e_v
Foo[np.diag_indices(nocc)] -= mo_e_o
# T1 equation
t1new = einsum('ie,ae->ia', t1, Fvv)
t1new += -einsum('ma,mi->ia', t1, Foo)
t1new += einsum('imae,me->ia', t2, Fov)
t1new += -einsum('nf,naif->ia', t1, eris.ovov)
t1new += -0.5*einsum('imef,maef->ia', t2, eris.ovvv)
t1new += -0.5*einsum('mnae,mnie->ia', t2, eris.ooov)
t1new += fov.conj()
# T2 equation
Ftmp = Fvv - 0.5*einsum('mb,me->be', t1, Fov)
tmp = einsum('ijae,be->ijab', t2, Ftmp)
t2new = tmp - tmp.transpose(0,1,3,2)
Ftmp = Foo + 0.5*einsum('je,me->mj', t1, Fov)
tmp = einsum('imab,mj->ijab', t2, Ftmp)
t2new -= tmp - tmp.transpose(1,0,2,3)
t2new += np.asarray(eris.oovv).conj()
t2new += 0.5*einsum('mnab,mnij->ijab', tau, Woooo)
t2new += 0.5*einsum('ijef,abef->ijab', tau, Wvvvv)
tmp = einsum('imae,mbej->ijab', t2, Wovvo)
tmp -= -einsum('ie,ma,mbje->ijab', t1, t1, eris.ovov)
tmp = tmp - tmp.transpose(1,0,2,3)
tmp = tmp - tmp.transpose(0,1,3,2)
t2new += tmp
tmp = einsum('ie,jeba->ijab', t1, np.array(eris.ovvv).conj())
t2new += (tmp - tmp.transpose(1,0,2,3))
tmp = einsum('ma,ijmb->ijab', t1, np.asarray(eris.ooov).conj())
t2new -= (tmp - tmp.transpose(0,1,3,2))
eia = mo_e_o[:,None] - mo_e_v
eijab = lib.direct_sum('ia,jb->ijab', eia, eia)
t1new /= eia
t2new /= eijab
return t1new, t2new
# 1st step Ecc ecc_0_ref = mycc_ref.energy(t1_mp2_ref, t2_mp2_ref, eris_ref) # converged Ecc ecc_ref, t1_cc_ref, t2_cc_ref = mycc_ref.kernel() # converged lambda mycc_ref.max_cycle = 50 l1_cc_ref, l2_cc_ref = mycc_ref.solve_lambda() # tau_ref tau_ref = imd.make_tau(t2_cc_ref, t1_cc_ref, t1_cc_ref) # imd ref Foo_ref = imd.cc_Foo(t1_cc_ref, t2_cc_ref, eris_ref) Fvv_ref = imd.cc_Fvv(t1_cc_ref, t2_cc_ref, eris_ref) Fov_ref = imd.cc_Fov(t1_cc_ref, t2_cc_ref, eris_ref) Woooo_ref = imd.cc_Woooo(t1_cc_ref, t2_cc_ref, eris_ref) Wvvvv_ref = imd.cc_Wvvvv(t1_cc_ref, t2_cc_ref, eris_ref) Wovvo_ref = imd.cc_Wovvo(t1_cc_ref, t2_cc_ref, eris_ref) # test class mf = mf.newton() mycc = mpicc.GCCSD(mf) mycc.conv_tol = 1e-8 mycc.conv_tol_normt = 1e-6 mycc.max_cycle = 50 mycc.kernel() mycc.distribute_amplitudes_(t1_cc_ref, t2_cc_ref)