def test_lambda_imds(mycc, ref):
t1 = mycc.t1
t2 = mycc.t2
eris = getattr(mycc, '_eris', None)
if eris is None:
mycc.ao2mo()
eris = mycc._eris
imds = gccsd_lambda.make_intermediates(mycc, t1, t2, eris)
imds.v1 = np.asarray(imds.v1)
imds.v2 = np.asarray(imds.v2)
imds.w3 = np.asarray(imds.w3)
imds.woooo = np.asarray(imds.woooo)
imds.wovvo = mpi.gather_new(np.asarray(imds.wovvo).transpose(1, 0, 2, 3)).transpose(1, 0, 2, 3)
imds.wovoo = mpi.gather_new(np.asarray(imds.wovoo).transpose(1, 0, 2, 3)).transpose(1, 0, 2, 3)
imds.wvvvo = mpi.gather_new(np.asarray(imds.wvvvo))
return imds
def gather_lambda(mycc, l1=None, l2=None):
'''Reconstruct the l1, l2 amplitudes from the distributed l2 tensors
'''
if l1 is None:
l1 = mycc.l1
if l2 is None:
l2 = mycc.l2
l2 = mpi.gather_new(l2.transpose(2, 3, 0, 1)).transpose(2, 3, 0, 1)
return l1, l2
def gather_amplitudes(mycc, t1=None, t2=None):
'''Reconstruct the t1, t2 amplitudes from the distributed t2 tensors
'''
if t1 is None:
t1 = mycc.t1
if t2 is None:
t2 = mycc.t2
t2 = mpi.gather_new(t2.transpose(2, 3, 0, 1)).transpose(2, 3, 0, 1)
return t1, t2
def test_cc_Wvvvv(mycc, t1T=None, t2T=None, ref=None):
if t1T is None:
t1T = mycc.t1.T
if t2T is None:
t2T = mycc.t2.transpose(2, 3, 0, 1)
eris = getattr(mycc, '_eris', None)
if eris is None:
mycc.ao2mo()
eris = mycc._eris
Wvvvv = mpi.gather_new(cc_Wvvvv(t1T, t2T, eris))
if rank == 0:
assert la.norm(Wvvvv - ref) < 1e-10
def test_cc_Wovvo(mycc, t1T=None, t2T=None, ref=None):
if t1T is None:
t1T = mycc.t1.T
if t2T is None:
t2T = mycc.t2.transpose(2, 3, 0, 1)
eris = getattr(mycc, '_eris', None)
if eris is None:
mycc.ao2mo()
eris = mycc._eris
Wovvo = cc_Wovvo(t1T, t2T, eris)
Wovvo = mpi.gather_new(Wovvo.transpose(2, 0, 1, 3)).transpose(1, 2, 0, 3)
if rank == 0:
assert la.norm(Wovvo - ref) < 1e-10
def test_make_tau(mycc, t1T=None, t2T=None, fac=1, ref=None):
"""
Make effective t2T (abij) using t2T and t1T.
Args:
mycc: GCCSD object.
t1T: ai
t2T: abij, a is segmented.
fac: factor
Returns:
tauT: abij, a is segmented.
"""
if t1T is None:
t1T = mycc.t1.T
if t2T is None:
t2T = mycc.t2.transpose(2, 3, 0, 1)
tauT = make_tauT(t1T, t2T, fac=fac)
tau = mpi.gather_new(tauT).transpose(2, 3, 0, 1)
if rank == 0:
tau_diff = la.norm(tau - ref)
assert tau_diff < 1e-10