def test_Exact_Spectra_hybrid_TDDMRG_TDH(self, value):
TDH.construct_Ham_vib(value[0], hybrid=True)
nexciton = 1
niterations = 20
MPS, MPSdim, MPSQN, MPO, MPOdim, MPOQN, MPOQNidx, MPOQNtot, ephtable, pbond = \
MPSsolver.construct_MPS_MPO_2(value[0], J, dmrg_procedure[0][0], nexciton)
MPS, MPSQN, WFN, Etot = hybrid_TDDMRG_TDH.hybrid_DMRG_H_SCF(value[0], J, \
nexciton, dmrg_procedure, 20, DMRGthresh=1e-5, Hthresh=1e-5)
dipoleMPO, dipoleMPOdim = MPSsolver.construct_onsiteMPO(value[0],
pbond,
"a",
dipole=True)
nsteps = 3000
dt = 30.0
MPS = mpslib.MPSdtype_convert(MPS)
WFN = [wfn.astype(np.complex128) for wfn in WFN[:-1]] + [WFN[-1]]
autocorr = hybrid_TDDMRG_TDH.Exact_Spectra_hybrid_TDDMRG_TDH("emi", value[0], J, MPS, \
dipoleMPO, WFN, nsteps, dt)
with open(value[1], 'rb') as f:
hybrid_ZTemi_exact_std = np.load(f)
self.assertTrue(
np.allclose(autocorr, hybrid_ZTemi_exact_std, rtol=value[2]))
def test_ZeroTcorr_hybrid_TDDMRG_TDH_emi(self, value):
TDH.construct_Ham_vib(value[0], hybrid=True)
nexciton = 1
niterations = 20
MPS, MPSdim, MPSQN, MPO, MPOdim, MPOQN, MPOQNidx, MPOQNtot, ephtable, pbond = \
MPSsolver.construct_MPS_MPO_2(value[0], J, dmrg_procedure[0][0], nexciton)
MPS, MPSQN, WFN, Etot = hybrid_TDDMRG_TDH.hybrid_DMRG_H_SCF(value[0], J, \
nexciton, dmrg_procedure, 20, DMRGthresh=1e-5, Hthresh=1e-5)
iMPS = [MPS, MPSQN, len(MPS) - 1, 1]
QNargs = [ephtable, False]
dipoleMPO, dipoleMPOdim = MPSsolver.construct_onsiteMPO(value[0],
pbond,
"a",
dipole=True,
QNargs=QNargs)
nsteps = 1000
dt = 30.0
iMPS = mpslib.MPSdtype_convert(iMPS, QNargs=QNargs)
WFN = [wfn.astype(np.complex128) for wfn in WFN[:-1]] + [WFN[-1]]
autocorr = hybrid_TDDMRG_TDH.ZeroTcorr_hybrid_TDDMRG_TDH(value[0], J, iMPS, dipoleMPO, \
WFN, nsteps, dt, ephtable,thresh=1e-3, TDDMRG_prop_method="C_RK4", QNargs=QNargs)
with open(value[1], 'rb') as f:
hybrid_ZTemi_prop_std = np.load(f)[:nsteps]
self.assertTrue(
np.allclose(autocorr, hybrid_ZTemi_prop_std, rtol=value[2]))
def test_discrete_mean(self):
xpos, ephcoup = discrete_mean(spectral_density_Lorentzian, \
(eta, gamma, omega_v), 0.0, omega_c, 10)
print "discrete", xpos, ephcoup
dipole_abs = 1.0
nmols = 1
elocalex = 100000. * constant.cm2au
J = np.array([[0.]]) * constant.cm2au
omega_value = xpos * constant.cm2au
omega = [{0: x, 1: x} for x in omega_value]
D = [{
0: 0.0,
1: ephcoup[i] * np.sqrt(2. / omega_value[i])
} for i in range(len(ephcoup))]
nphs = len(xpos)
nlevels = [10] * nphs
phinfo = [list(a) for a in zip(omega, D, nlevels)]
mol = []
for imol in xrange(nmols):
mol_local = obj.Mol(elocalex, nphs, dipole_abs)
mol_local.create_ph(phinfo)
mol.append(mol_local)
nexciton = 0
procedure = [[20, 0.1], [10, 0], [1, 0]]
iMPS, iMPSdim, iMPSQN, HMPO, HMPOdim, HMPOQN, HMPOQNidx, HMPOQNtot, ephtable, pbond = \
MPSsolver.construct_MPS_MPO_2(mol, J, procedure[0][0], nexciton)
MPSsolver.optimization(iMPS, iMPSdim, iMPSQN, HMPO, HMPOdim, ephtable, pbond,\
nexciton, procedure, method="2site")
# if in the EX space, MPO minus E_e to reduce osillation
for ibra in xrange(pbond[0]):
HMPO[0][0, ibra, ibra, 0] -= elocalex
iMPS = [iMPS, iMPSQN, len(iMPS) - 1, 0]
QNargs = [ephtable, False]
HMPO = [HMPO, HMPOQN, HMPOQNidx, HMPOQNtot]
dipoleMPO, dipoleMPOdim = MPSsolver.construct_onsiteMPO(mol, pbond, \
"a^\dagger", dipole=True, QNargs=QNargs)
iMPS = mpslib.MPSdtype_convert(iMPS, QNargs=QNargs)
nsteps = 1000
dt = 30.
autocorr = tMPS.ZeroTCorr(iMPS, HMPO, dipoleMPO, nsteps, dt, ephtable, \
thresh=1.0e-4, cleanexciton=1-nexciton, algorithm=2, compress_method="svd", QNargs=QNargs)
with open("std_data/discretization/mean.npy", 'rb') as f:
mean_std = np.load(f)
self.assertTrue(np.allclose(autocorr, mean_std, rtol=1.e-3))
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_ZeroTcorr(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)
MPSsolver.optimization(iMPS, iMPSdim, iMPSQN, HMPO, HMPOdim, ephtable, pbond,\
nexciton, procedure, method="2site")
# 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:
iMPS = [iMPS, iMPSQN, len(iMPS) - 1, 0]
QNargs = [ephtable, False]
HMPO = [HMPO, HMPOQN, HMPOQNidx, HMPOQNtot]
else:
QNargs = None
dipoleMPO, dipoleMPOdim = MPSsolver.construct_onsiteMPO(mol,
pbond,
"a^\dagger",
dipole=True,
QNargs=QNargs)
iMPS = mpslib.MPSdtype_convert(iMPS, QNargs=QNargs)
nsteps = 100
dt = 30.0
autocorr = tMPS.ZeroTCorr(iMPS,
HMPO,
dipoleMPO,
nsteps,
dt,
ephtable,
thresh=1.0e-3,
cleanexciton=1 - nexciton,
algorithm=value[0],
compress_method=value[1],
QNargs=QNargs)
autocorr = np.array(autocorr)
with open(
"std_data/tMPS/ZeroTabs_" + str(value[0]) + str(value[1]) +
".npy", 'rb') as f:
ZeroTabs_std = np.load(f)
self.assertTrue(np.allclose(autocorr, ZeroTabs_std, rtol=value[4]))
def test_FiniteT_spectra_abs(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 = 50
dt = 30.0
autocorr = 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)
autocorr = np.array(autocorr)
with open("std_data/tMPS/TTabs_" + str(value[1] + ".npy"), 'rb') as f:
TTabs_std = np.load(f)
self.assertTrue(
np.allclose(autocorr, TTabs_std[0:nsteps], rtol=value[4]))
def test_ZeroTcorr(self, value):
nexciton = 0
procedure = [[20, 0.5], [10, 0.1], [5, 0], [1, 0]]
mol = construct_mol(*value[0])
Chain = chainmap.Chain_Map_discrete(mol)
mol = chainmap.Chain_Mol(Chain, mol)
iMPS, iMPSdim, iMPSQN, HMPO, HMPOdim, HMPOQN, HMPOQNidx, HMPOQNtot, ephtable, pbond = \
MPSsolver.construct_MPS_MPO_2(mol, J, procedure[0][0], nexciton,\
rep="chain")
MPSsolver.optimization(iMPS, iMPSdim, iMPSQN, HMPO, HMPOdim, ephtable, pbond,\
nexciton, procedure, method="2site")
# 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
iMPS = [iMPS, iMPSQN, len(iMPS) - 1, 0]
QNargs = [ephtable, False]
HMPO = [HMPO, HMPOQN, HMPOQNidx, HMPOQNtot]
dipoleMPO, dipoleMPOdim = MPSsolver.construct_onsiteMPO(mol,
pbond,
"a^\dagger",
dipole=True,
QNargs=QNargs)
iMPS = mpslib.MPSdtype_convert(iMPS, QNargs=QNargs)
nsteps = 100
dt = 10.0
autocorr = tMPS.ZeroTCorr(iMPS,
HMPO,
dipoleMPO,
nsteps,
dt,
ephtable,
thresh=1.0e-3,
cleanexciton=1 - nexciton,
algorithm=2,
compress_method="svd",
QNargs=QNargs)
autocorr = np.array(autocorr)
with open("std_data/quasiboson/0Tabs_std.npy", 'rb') as f:
ZeroTabs_std = np.load(f)
self.assertTrue(np.allclose(autocorr, ZeroTabs_std, rtol=value[1]))
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]))
def test_FT_dynamics_hybrid_TDDMRG_TDH(self, value):
mol, J = parameter_PBI.construct_mol(4, nphs=value[0])
TDH.construct_Ham_vib(mol, hybrid=True)
nexciton = 0
dmrg_procedure = [[20, 0.5], [20, 0.3], [10, 0.2], [5, 0], [1, 0]]
MPS, MPSdim, MPSQN, MPO, MPOdim, MPOQN, MPOQNidx, MPOQNtot, ephtable, pbond = \
MPSsolver.construct_MPS_MPO_2(mol, J, dmrg_procedure[0][0], nexciton)
QNargs = [ephtable, False]
T = 2000.
insteps = 1
iMPS, WFN = hybrid_TDDMRG_TDH.FT_DM_hybrid_TDDMRG_TDH(mol, J, nexciton, T, \
insteps, pbond, ephtable, thresh=1e-3, cleanexciton=nexciton,\
QNargs=QNargs, space="GS")
dipoleMPO, dipoleMPOdim = MPSsolver.construct_onsiteMPO(mol, pbond, "a^\dagger",\
QNargs=QNargs, sitelist=[0])
iMPS = mpslib.mapply(dipoleMPO, iMPS, QNargs=QNargs)
norm = mpslib.norm(iMPS, QNargs=QNargs)
WFN[-1] *= norm
iMPS = mpslib.scale(iMPS, 1. / norm, QNargs=QNargs)
iMPS = mpslib.MPSdtype_convert(iMPS, QNargs=QNargs)
WFN = [wfn.astype(np.complex128) for wfn in WFN[:-1]] + [WFN[-1]]
nsteps = 90
dt = 10.0
MPOs = []
for imol in xrange(len(mol)):
dipoleMPO, dipoleMPOdim = MPSsolver.construct_onsiteMPO(mol, pbond, "a^\dagger a",\
QNargs=QNargs, sitelist=[imol])
MPOs.append(dipoleMPO)
data = hybrid_TDDMRG_TDH.dynamics_hybrid_TDDMRG_TDH(mol, J, iMPS, \
WFN, nsteps, dt, ephtable,thresh=1e-3, \
TDDMRG_prop_method="C_RK4", QNargs=QNargs, property_MPOs=MPOs)
with open("std_data/hybrid_TDDMRG_TDH/FT_occ" + str(value[0]) + ".npy",
'rb') as f:
std = np.load(f)
self.assertTrue(np.allclose(data, std))
def test_ZeroTcorr_TDVP(self, value):
nexciton = 0
procedure = [[50, 0], [50, 0], [50, 0]]
iMPS, iMPSdim, iMPSQN, HMPO, HMPOdim, HMPOQN, HMPOQNidx, HMPOQNtot, ephtable, pbond = \
MPSsolver.construct_MPS_MPO_2(mol, J, procedure[0][0], nexciton)
MPSsolver.optimization(iMPS, iMPSdim, iMPSQN, HMPO, HMPOdim, ephtable, pbond,\
nexciton, procedure, method="2site")
# 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^\dagger",
dipole=True)
iMPS = mpslib.MPSdtype_convert(iMPS)
nsteps = 200
dt = value[2]
for f in glob.glob("TDVP_PS*.npy"):
os.remove(f)
autocorr = tMPS.ZeroTCorr(iMPS,
HMPO,
dipoleMPO,
nsteps,
dt,
ephtable,
thresh=1.0e-7,
cleanexciton=1 - nexciton,
algorithm=value[1],
compress_method="variational",
scheme=value[0])
with open("std_data/tMPS/ZeroTabs_" + value[0] + ".npy", 'rb') as f:
ZeroTabs_std = np.load(f)
self.assertTrue(
np.allclose(autocorr, ZeroTabs_std[:len(autocorr)], rtol=value[3]))
def test_ZeroTcorr_MPOscheme3(self, value):
print "data", value
J = np.array([[0.0, -0.1, 0.0], [-0.1, 0.0, -0.3], [0.0, -0.3, 0.0]
]) / constant.au2ev
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, MPOscheme=2)
MPSsolver.optimization(iMPS, iMPSdim, iMPSQN, HMPO, HMPOdim, ephtable, pbond,\
nexciton, procedure, method="2site")
# 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:
iMPS = [iMPS, iMPSQN, len(iMPS) - 1, 0]
QNargs = [ephtable, False]
HMPO = [HMPO, HMPOQN, HMPOQNidx, HMPOQNtot]
else:
QNargs = None
dipoleMPO, dipoleMPOdim = MPSsolver.construct_onsiteMPO(mol,
pbond,
"a^\dagger",
dipole=True,
QNargs=QNargs)
iMPS = mpslib.MPSdtype_convert(iMPS, QNargs=QNargs)
nsteps = 50
dt = 30.0
autocorr = tMPS.ZeroTCorr(iMPS,
HMPO,
dipoleMPO,
nsteps,
dt,
ephtable,
thresh=1.0e-4,
cleanexciton=1 - nexciton,
algorithm=value[0],
compress_method=value[1],
QNargs=QNargs)
autocorr = np.array(autocorr)
# scheme3
iMPS3, iMPSdim3, iMPSQN3, HMPO3, HMPOdim3, HMPOQN3, HMPOQNidx3, HMPOQNtot3, ephtable3, pbond3 = \
MPSsolver.construct_MPS_MPO_2(mol, J, procedure[0][0], nexciton, MPOscheme=3)
MPSsolver.optimization(iMPS3, iMPSdim3, iMPSQN3, HMPO3, HMPOdim3, ephtable3, pbond3,\
nexciton, procedure, method="2site")
# if in the EX space, MPO minus E_e to reduce osillation
for ibra in xrange(pbond3[0]):
HMPO3[0][0, ibra, ibra, 0] -= 2.28614053 / constant.au2ev
if value[2] != None:
iMPS3 = [iMPS3, iMPSQN3, len(iMPS3) - 1, 0]
QNargs3 = [ephtable3, False]
HMPO3 = [HMPO3, HMPOQN3, HMPOQNidx3, HMPOQNtot3]
else:
QNargs3 = None
dipoleMPO, dipoleMPOdim = MPSsolver.construct_onsiteMPO(mol,
pbond,
"a^\dagger",
dipole=True,
QNargs=QNargs3)
iMPS3 = mpslib.MPSdtype_convert(iMPS3, QNargs=QNargs)
nsteps = 50
dt = 30.0
autocorr3 = tMPS.ZeroTCorr(iMPS3, HMPO3, dipoleMPO, nsteps, dt, ephtable3,\
thresh=1.0e-4, cleanexciton=1-nexciton, algorithm=value[0],
compress_method=value[1], QNargs=QNargs3)
autocorr3 = np.array(autocorr3)
self.assertTrue(np.allclose(autocorr, autocorr3, rtol=value[4]))
def test_1mol_Exact_Spectra_hybrid_TDDMRG_TDH(self, value):
nmols = 1
J = np.zeros([1, 1])
if value[0] == "pure":
nphs = 2
phinfo = [list(a) for a in zip(omega, D, nlevels)]
mol = []
for imol in xrange(nmols):
mol_local = obj.Mol(elocalex, nphs, dipole_abs)
mol_local.create_ph(phinfo)
mol.append(mol_local)
elif value[0] == "hybrid":
nphs = 1
nphs_hybrid = 1
phinfo_hybrid = [
list(a) for a in zip(omega[:nphs], D[:nphs], nlevels[:nphs])
]
phinfo = [
list(a) for a in zip(omega[nphs:], D[nphs:], nlevels[nphs:])
]
mol = []
for imol in xrange(nmols):
mol_local = obj.Mol(elocalex,
nphs,
dipole_abs,
nphs_hybrid=nphs_hybrid)
mol_local.create_ph(phinfo)
mol_local.create_ph(phinfo_hybrid, phtype="hybrid")
mol.append(mol_local)
TDH.construct_Ham_vib(mol, hybrid=True)
nexciton = 0
dmrg_procedure = [[10, 0.4], [20, 0.2], [30, 0.1], [40, 0], [40, 0]]
MPS, MPSdim, MPSQN, HMPO, HMPOdim, HMPOQN, HMPOQNidx, HMPOQNtot, ephtable, pbond \
= MPSsolver.construct_MPS_MPO_2(mol, J, dmrg_procedure[0][0], nexciton)
MPS, MPSQN, WFN, Etot = hybrid_TDDMRG_TDH.hybrid_DMRG_H_SCF(mol, J, \
nexciton, dmrg_procedure, 20, DMRGthresh=1e-5, Hthresh=1e-5)
dipoleMPO, dipoleMPOdim = MPSsolver.construct_onsiteMPO(mol,
pbond,
"a^\dagger",
dipole=True)
nsteps = 1000
dt = 30.0
MPS = mpslib.MPSdtype_convert(MPS)
WFN = [wfn.astype(np.complex128) for wfn in WFN[:-1]] + [WFN[-1]]
E_offset = -mol[0].elocalex - mol[0].e0 - mol[0].e0_hybrid
autocorr = hybrid_TDDMRG_TDH.Exact_Spectra_hybrid_TDDMRG_TDH("abs", mol, J, MPS, \
dipoleMPO, WFN, nsteps, dt, E_offset=E_offset)
with open("std_data/tMPS/1mol_ZTabs.npy", 'rb') as f:
mol1_ZTabs_std = np.load(f)
self.assertTrue(np.allclose(autocorr, mol1_ZTabs_std, rtol=1e-3))
def FT_DM_hybrid_TDDMRG_TDH(mol, J, nexciton, T, nsteps, pbond, ephtable, \
thresh=0., TDDMRG_prop_method="C_RK4", cleanexciton=None, QNargs=None, space=None):
'''
construct the finite temperature density matrix by hybrid TDDMRG/TDH method
'''
# initial state infinite T density matrix
# TDDMRG
if nexciton == 0:
DMMPS, DMMPSdim = tMPS.Max_Entangled_GS_MPS(mol,
pbond,
norm=True,
QNargs=QNargs)
DMMPO = tMPS.hilbert_to_liouville(DMMPS, QNargs=QNargs)
elif nexciton == 1:
DMMPO, DMMPOdim = tMPS.Max_Entangled_EX_MPO(mol,
pbond,
norm=True,
QNargs=QNargs)
DMMPO = mpslib.MPSdtype_convert(DMMPO, QNargs=QNargs)
# TDH
DMH = []
nmols = len(mol)
for imol in xrange(nmols):
for iph in xrange(mol[imol].nphs_hybrid):
dim = mol[imol].ph_hybrid[iph].H_vib_indep.shape[0]
DMH.append(np.diag([1.0] * dim, k=0))
# the coefficent a
DMH.append(1.0)
mflib.normalize(DMH)
beta = constant.T2beta(T) / 2.0
dbeta = beta / float(nsteps)
for istep in xrange(nsteps):
if space is None:
DMMPO, DMH = hybrid_TDDMRG_TDH(mol, J, DMMPO, DMH, dbeta/1.0j, ephtable, \
thresh=thresh, cleanexciton=cleanexciton, QNargs=QNargs, \
TDDMRG_prop_method=TDDMRG_prop_method, normalize=1.0)
else:
MPOprop, HAM, Etot = ExactPropagator_hybrid_TDDMRG_TDH(mol, J, \
DMMPO, DMH, -1.0*dbeta, space=space, QNargs=QNargs)
DMH[-1] *= np.exp(-1.0 * Etot * dbeta)
TDH.unitary_propagation(HAM, DMH, dbeta / 1.0j)
DMMPO = mpslib.mapply(MPOprop, DMMPO, QNargs=QNargs)
# DMMPO is not normalize in the imaginary time domain
MPOnorm = mpslib.norm(DMMPO, QNargs=QNargs)
DMMPO = mpslib.scale(DMMPO, 1. / MPOnorm, QNargs=QNargs)
DMH[-1] *= MPOnorm
# normlize the dm (physical \otimes ancilla)
mflib.normalize(DMH)
# divided by np.sqrt(partition function)
DMH[-1] = 1.0
return DMMPO, DMH