def test_FiniteT_spectra_emi(self, value):
print "data", value
nexciton = 1
procedure = [[10, 0.4], [20, 0.2], [30, 0.1], [40, 0], [40, 0]]
mol = construct_mol(*value[3])
iMPS, iMPSdim, iMPSQN, HMPO, HMPOdim, HMPOQN, HMPOQNidx, HMPOQNtot, ephtable, pbond = \
MPSsolver.construct_MPS_MPO_2(mol, J, procedure[0][0], nexciton)
# if in the EX space, MPO minus E_e to reduce osillation
for ibra in xrange(pbond[0]):
HMPO[0][0, ibra, ibra, 0] -= 2.28614053 / constant.au2ev
if value[2] != None:
QNargs = [ephtable, False]
HMPO = [HMPO, HMPOQN, HMPOQNidx, HMPOQNtot]
else:
QNargs = None
dipoleMPO, dipoleMPOdim = MPSsolver.construct_onsiteMPO(mol,
pbond,
"a",
dipole=True,
QNargs=QNargs)
nsteps = 30
dt = 30.0
EXMPO, EXMPOdim = tMPS.Max_Entangled_EX_MPO(mol,
pbond,
norm=True,
QNargs=QNargs)
EXMPO = mpslib.MPSdtype_convert(EXMPO, QNargs=QNargs)
insteps = 50
autocorr = tMPS.FiniteT_spectra("emi",
mol,
pbond,
EXMPO,
HMPO,
dipoleMPO,
nsteps,
dt,
ephtable,
insteps,
thresh=1.0e-3,
temperature=298,
algorithm=value[0],
compress_method=value[1],
QNargs=QNargs)
autocorr = np.array(autocorr)
with open(
"std_data/tMPS/TTemi_" + str(value[0]) + str(value[1]) +
".npy", 'rb') as f:
TTemi_std = np.load(f)
self.assertTrue(
np.allclose(autocorr, TTemi_std[0:nsteps], rtol=value[4]))
def test_FiniteT_spectra_abs_eiHt(self, value):
print "data", value
nexciton = 0
procedure = [[1, 0], [1, 0], [1, 0]]
mol = construct_mol(*value[3])
iMPS, iMPSdim, iMPSQN, HMPO, HMPOdim, HMPOQN, HMPOQNidx, HMPOQNtot, ephtable, pbond = MPSsolver.construct_MPS_MPO_2(
mol, J, procedure[0][0], nexciton)
# if in the EX space, MPO minus E_e to reduce osillation
for ibra in xrange(pbond[0]):
HMPO[0][0, ibra, ibra, 0] -= 2.28614053 / constant.au2ev
if value[2] != None:
QNargs = [ephtable, False]
HMPO = [HMPO, HMPOQN, HMPOQNidx, HMPOQNtot]
else:
QNargs = None
dipoleMPO, dipoleMPOdim = MPSsolver.construct_onsiteMPO(mol,
pbond,
"a^\dagger",
dipole=True,
QNargs=QNargs)
GSMPS, GSMPSdim = tMPS.Max_Entangled_GS_MPS(mol, pbond, QNargs=QNargs)
GSMPO = tMPS.hilbert_to_liouville(GSMPS, QNargs=QNargs)
GSMPO = mpslib.MPSdtype_convert(GSMPO, QNargs=QNargs)
nsteps = 100
dt = 5.0
autocorr0 = tMPS.FiniteT_spectra("abs", mol, pbond, GSMPO, HMPO,
dipoleMPO, nsteps, dt, ephtable, thresh=1.0e-3,
temperature=298, algorithm=value[0], compress_method=value[1],\
QNargs=QNargs, approxeiHt=None)
autocorr0 = np.array(autocorr0)
autocorr1 = tMPS.FiniteT_spectra("abs", mol, pbond, GSMPO, HMPO,
dipoleMPO, nsteps, dt, ephtable, thresh=1.0e-3,
temperature=298, algorithm=value[0], compress_method=value[1],\
QNargs=QNargs, approxeiHt=1e-6)
autocorr1 = np.array(autocorr1)
self.assertTrue(np.allclose(autocorr0, autocorr1, rtol=value[4]))
def test_FiniteT_spectra_emi(self, value):
nexciton = 1
procedure = [[10, 0.4], [20, 0.2], [30, 0.1], [40, 0], [40, 0]]
iMPS, iMPSdim, iMPSQN, HMPO, HMPOdim, HMPOQN, HMPOQNidx, HMPOQNtot, ephtable, pbond = \
MPSsolver.construct_MPS_MPO_2(mol, J, procedure[0][0], nexciton)
# if in the EX space, MPO minus E_e to reduce osillation
for ibra in xrange(pbond[0]):
HMPO[0][0, ibra, ibra, 0] -= 2.28614053 / constant.au2ev
dipoleMPO, dipoleMPOdim = MPSsolver.construct_onsiteMPO(mol,
pbond,
"a",
dipole=True)
nsteps = value[1]
dt = value[2]
EXMPO, EXMPOdim = tMPS.Max_Entangled_EX_MPO(mol, pbond, norm=True)
EXMPO = mpslib.MPSdtype_convert(EXMPO)
for f in glob.glob("TDVP_PS*.npy"):
os.remove(f)
insteps = 50
autocorr = tMPS.FiniteT_spectra("emi",
mol,
pbond,
EXMPO,
HMPO,
dipoleMPO,
nsteps,
dt,
ephtable,
insteps,
thresh=1.0e-3,
temperature=298,
compress_method="variational",
scheme=value[0])
with open("std_data/tMPS/TTemi_2svd" + value[4] + ".npy", 'rb') as f:
TTemi_std = np.load(f)
self.assertTrue(
np.allclose(autocorr, TTemi_std[0:nsteps], rtol=value[3]))