def ea_e_vec(cc, q):
nocc, nvir = cc.t1.shape
lamb1 = cc.L1
lamb2 = cc.L2
nocc, nvir = cc.t1.shape
vector1 = np.zeros((nvir), dtype=complex)
vector2 = np.zeros((nocc, nvir, nvir), dtype=complex)
if q >= nocc:
vector1[q - nocc] += 1.0
vector1 += np.einsum('ia,i->a', lamb1, cc.t1[:, q - nocc])
vector1 += (1. / 4.) * np.einsum('ilcd,ild->c', lamb2,
cc.t2[:, :, q - nocc, :])
vector1 -= (1. / 4.) * np.einsum('ildc,ild->c', lamb2,
cc.t2[:, :, q - nocc, :])
#
#
# Notice the change in signs between this and the green's function
# equations in the Nooijen paper. The sign comes from working with
# s(i,j,a) versus s(j,i,a)
#
#
vector2[:, q - nocc, :] += 1.0 * lamb1
vector2[:, :, q - nocc] -= 1.0 * lamb1
vector2 += (1. / 2.) * np.einsum('i,ijcb->jcb', cc.t1[:, q - nocc],
lamb2)
vector2 -= (1. / 2.) * np.einsum('i,jicb->jcb', cc.t1[:, q - nocc],
lamb2)
else:
vector1 += lamb1[q, :]
vector2 += -0.5 * (lamb2[:, q, :, :] - lamb2[q, :, :, :])
return cc.amplitudes_to_vector_ea(vector1, vector2)
def ea_b_vec(cc, p):
nocc, nvir = cc.t1.shape
vector1 = np.zeros((nvir), dtype=complex)
vector2 = np.zeros((nocc, nvir, nvir), dtype=complex)
if p >= nocc:
vector1[p - nocc] += 1.0
else:
vector1 = cc.t1[p, :]
vector2 = 1.0 * cc.t2[p, :, :, :]
return cc.amplitudes_to_vector_ea(vector1, vector2)
def _run_ea_matvec(cc, r1, r2, kshift):
try: # Different naming & calling conventions between master/dev
vector = cc.ea_amplitudes_to_vector(r1, r2)
except:
vector = cc.amplitudes_to_vector_ea(r1, r2)
try:
vector = cc.eaccsd_matvec(vector, kshift)
except:
cc.kshift = kshift
vector = cc.eaccsd_matvec(vector)
try:
Hr1, Hr2 = cc.ea_vector_to_amplitudes(vector)
except:
Hr1, Hr2 = cc.vector_to_amplitudes_ea(vector)
return Hr1, Hr2
def _run_ea_matvec(cc, r1, r2, kshift):
try: # Different naming & calling conventions between master/dev
vector = cc.ea_amplitudes_to_vector(r1, r2)
except:
vector = cc.amplitudes_to_vector_ea(r1, r2)
try:
vector = cc.eaccsd_matvec(vector, kshift)
except:
cc.kshift = kshift
vector = cc.eaccsd_matvec(vector)
try:
Hr1, Hr2 = cc.ea_vector_to_amplitudes(vector)
except:
Hr1, Hr2 = cc.vector_to_amplitudes_ea(vector)
return Hr1, Hr2
def eom_ccsd_ea_greenfunction(cc):
eta = 0.04777412092810763
omega = [0.0]
state = 0
nocc, nvir = cc.t1.shape
vector1 = np.zeros((nvir), dtype=complex)
vector2 = np.zeros((nocc, nvir, nvir), dtype=complex)
#
#
# Making initial guess
#
#
vector1 += np.ones(nvir)
#vector1 += 1j*np.ones(nvir)
vector2 += np.ones((nocc, nvir, nvir))
#vector2 += 1j*np.ones((nocc,nvir,nvir))
v0 = cc.amplitudes_to_vector_ea(vector1, vector2)
v0 = v0.reshape(v0.shape[0], 1)
#
#
# Making pre conditioner
#
#
vector1 -= vector1
vector2 -= vector2
vector1 += np.ones(nvir)
vector2 += np.ones((nocc, nvir, nvir))
P = cc.amplitudes_to_vector_ea(vector1, vector2)
P = P.reshape(P.shape[0], 1)
#print "precon : ", P
#
#
# Making 'b' vector
#
#
b = ea_b_vec(cc, state)
b = b.reshape(b.shape[0], 1)
#for i in xrange(b.shape[0]):
# dval = b[i]
# if abs(dval) > 1e-15:
# print "b : ", i, dval
#
#
# Making 'e' vector
#
#
e = ea_e_vec(cc, state)
e = e.reshape(e.shape[0], 1)
#print "evector..."
#for i in xrange(e.shape[0]):
# dval = e[i]
# if abs(dval) > 1e-15:
# print "e : ", i, dval
#for i in xrange(e.shape[0]):
# print e[i]
gg = gminres.gMinRes(cc.ea_eom_ccsd_matvec, b, v0, P)
#gg = arnoldi_solver.arnoldi(cc,v0,P)
solution = gg.getSolution()
print "green's function = "
print np.vdot(e, solution)