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_hybrid_DMRG_H_SCF(self, value):
TDH.construct_Ham_vib(value[0], hybrid=True)
nexciton = 1
niterations = 20
MPS, MPSQN, WFN, Etot = hybrid_TDDMRG_TDH.hybrid_DMRG_H_SCF(value[0], J, \
nexciton, dmrg_procedure, 20, DMRGthresh=1e-5, Hthresh=1e-5)
print "Etot", Etot
self.assertAlmostEqual(Etot, value[1])
nexciton = 0
niterations = 20
MPS, MPSQN, WFN, Etot = hybrid_TDDMRG_TDH.hybrid_DMRG_H_SCF(value[0], J, \
nexciton, dmrg_procedure, 20, DMRGthresh=1e-5, Hthresh=1e-5)
print "Etot", Etot
self.assertAlmostEqual(Etot, 0.0)
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_ZT_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)
MPS, MPSQN, WFN, Etot = hybrid_TDDMRG_TDH.hybrid_DMRG_H_SCF(mol, J, \
nexciton, dmrg_procedure, 20, DMRGthresh=1e-7, Hthresh=1e-7)
iMPS = [MPS, MPSQN, len(MPS) - 1, 0]
QNargs = [ephtable, False]
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 = 30
dt = 30.0
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/ZT_occ" + str(value[0]) + ".npy",
'rb') as f:
std = np.load(f)
self.assertTrue(np.allclose(data, std))
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))