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_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 hybrid_TDDMRG_TDH(mol, J, MPS, WFN, dt, ephtable, thresh=0.,\
cleanexciton=None, QNargs=None, TDDMRG_prop_method="C_RK4", TDH_prop_method="unitary",
normalize=1.0):
'''
hybrid TDDMRG and TDH solver
1.gauge is g_k = 0
'''
# construct Hamiltonian
if QNargs is None:
MPO, MPOdim, MPOQN, MPOQNidx, MPOQNtot, HAM, Etot = construct_hybrid_Ham(
mol, J, MPS, WFN)
else:
MPO, MPOdim, MPOQN, MPOQNidx, MPOQNtot, HAM, Etot = construct_hybrid_Ham(
mol, J, MPS[0], WFN)
MPO = [MPO, MPOQN, MPOQNidx, MPOQNtot]
print "Etot", Etot
# EOM of coefficient a
WFN[-1] *= np.exp(Etot / 1.0j * dt)
# EOM of TDDMRG
tableau = RK.runge_kutta_explicit_tableau(TDDMRG_prop_method)
propagation_c = RK.runge_kutta_explicit_coefficient(tableau)
MPS = tMPS.tMPS(MPS, MPO, dt, ephtable, propagation_c, thresh=thresh, \
cleanexciton=cleanexciton, QNargs=QNargs, normalize=normalize)
# EOM of TDH
# here if TDH also use RK4, then the TDDMRG part should be changed to get
# t=t_1, t=t_2... wfn and slope k
if TDH_prop_method == "unitary":
TDH.unitary_propagation(HAM, WFN, dt)
return MPS, WFN
def test_1mol_ZTabs(self):
nmols = 1
J = np.zeros([1,1])
mol = []
for imol in xrange(nmols):
mol_local = obj.Mol(elocalex, nphs, dipole_abs)
mol_local.create_ph(phinfo)
mol.append(mol_local)
TDH.construct_Ham_vib(mol)
nexciton = 0
# TDH
WFN, Etot = TDH.SCF(mol, J, nexciton)
print "SCF Etot", Etot
nsteps = 1000
dt = 30.0
fe, fv = 1, 2
WFN = [wfn.astype(np.complex128) for wfn in WFN[:-1]]+[WFN[-1]]
E_offset = -mol[0].elocalex-mol[0].e0
WFN0 = copy.deepcopy(WFN)
autocorr = TDH.linear_spectra("abs", mol, J, nexciton, WFN0, dt, nsteps, fe, fv, E_offset=E_offset, prop_method="unitary")
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))
def test_DM_hybrid_TDDMRG_TDH(self, value):
TDH.construct_Ham_vib(value[0], hybrid=True)
T = 298.
nexciton = 1
nsteps = 100
MPS, MPSdim, MPSQN, HMPO, HMPOdim, HMPOQN, HMPOQNidx, HMPOQNtot, ephtable, pbond = \
MPSsolver.construct_MPS_MPO_2(value[0], J, dmrg_procedure[0][0], nexciton)
QNargs = [ephtable, False]
#QNargs = None
MPS, DMH = hybrid_TDDMRG_TDH.FT_DM_hybrid_TDDMRG_TDH(value[0], J, nexciton, T, \
nsteps, pbond, ephtable, thresh=1e-3, cleanexciton=1, QNargs=QNargs)
if QNargs is not None:
MPS = MPS[0]
MPO, MPOdim, MPOQN, MPOQNidx, MPOQNtot, HAM, Etot, A_el = \
hybrid_TDDMRG_TDH.construct_hybrid_Ham(value[0], J, MPS, DMH, debug=True)
self.assertAlmostEqual(Etot, value[1])
occ_std = np.array(value[2])
self.assertTrue(np.allclose(A_el, occ_std))
def test_FT_spectra(self, value):
T = 298.
insteps = 50
nsteps = 300
dt = 30.0
fe, fv = 1, 6
if value[1] == "emi":
E_offset = 2.28614053 / constant.au2ev
nexciton = 1
elif value[1] == "abs":
E_offset = -2.28614053 / constant.au2ev
nexciton = 0
D_value = np.array(value[0])
mol = construct_mol(nlevels, D_value=D_value)
TDH.construct_Ham_vib(mol)
DM = TDH.FT_DM(mol, J, nexciton, T, insteps)
autocorr = TDH.linear_spectra(value[1],
mol,
J,
nexciton,
DM,
dt,
nsteps,
fe,
fv,
E_offset=E_offset,
T=T)
with open(value[2], 'rb') as f:
std = np.load(f)
self.assertTrue(np.allclose(autocorr, std))
def test_SCF_exact(self):
nexciton= 1
D_value = np.array([0.0, 0.0])
mol = construct_mol(nlevels, D_value=D_value)
TDH.construct_Ham_vib(mol)
# DMRG calculation
procedure = [[40,0.4],[40,0.2],[40,0.1],[40,0],[40,0]]
MPS, MPSdim, MPSQN, MPO, MPOdim, MPOQN, MPOQNidx, MPOQNtot, ephtable, pbond = \
MPSsolver.construct_MPS_MPO_2(mol, J, procedure[0][0], nexciton)
energy = MPSsolver.optimization(MPS, MPSdim, MPSQN, MPO, MPOdim,
ephtable, pbond, nexciton, procedure, method="2site")
dmrg_e = mpslib.dot(MPS, mpslib.mapply(MPO, MPS))
# print occupation
dmrg_occ = []
for i in [0,1,2]:
MPO, MPOdim = MPSsolver.construct_onsiteMPO(mol,pbond,"a^\dagger a",dipole=False,sitelist=[i])
dmrg_occ.append(mpslib.dot(MPS, mpslib.mapply(MPO, MPS)))
print "dmrg_occ", dmrg_occ
WFN, Etot = TDH.SCF(mol, J, nexciton)
self.assertAlmostEqual(Etot, dmrg_e)
fe, fv = 1, 6
HAM, Etot, A_el = TDH.construct_H_Ham(mol, J, nexciton, WFN, fe, fv, debug=True)
self.assertAlmostEqual(Etot, dmrg_e)
self.assertTrue(np.allclose(A_el.flatten(), dmrg_occ))
def test_FiniteT_spectra_TDDMRG_TDH(self, value):
TDH.construct_Ham_vib(value[0], hybrid=True)
T = 298.
insteps = 50
dt = 30.
nsteps = 300
if value[1] == "abs":
E_offset = -2.28614053 / constant.au2ev
nexciton = 0
else:
E_offset = 2.28614053 / constant.au2ev
nexciton = 1
MPS, MPSdim, MPSQN, HMPO, HMPOdim, HMPOQN, HMPOQNidx, HMPOQNtot, ephtable, pbond = \
MPSsolver.construct_MPS_MPO_2(value[0], J, dmrg_procedure[0][0], nexciton)
QNargs = [ephtable, False]
#QNargs = None
autocorr = hybrid_TDDMRG_TDH.FiniteT_spectra_TDDMRG_TDH(value[1], T, value[0], J, nsteps, \
dt, insteps, pbond, ephtable, thresh=1e-3, ithresh=1e-3, E_offset=E_offset, QNargs=QNargs)
with open(value[2], 'rb') as f:
std = np.load(f)
self.assertTrue(np.allclose(autocorr, std))
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 Exact_Spectra_hybrid_TDDMRG_TDH(spectratype, mol, J, MPS, dipoleMPO, WFN, \
nsteps, dt, E_offset=0.):
'''
exact spectra by hybrid TDDMRG/TDH approach for ZT abs and emi
'''
assert spectratype in ["emi", "abs"]
if spectratype == "emi":
space = "GS"
else:
space = "EX"
AketMPS = mpslib.mapply(dipoleMPO, MPS)
factor = mpslib.norm(AketMPS)
AketMPS = mpslib.scale(AketMPS, 1. / factor)
AbraMPS = mpslib.add(AketMPS, None)
WFN[-1] *= factor
WFNbra = copy.deepcopy(WFN)
MPOprop, HAM, Etot = ExactPropagator_hybrid_TDDMRG_TDH(mol,
J,
AketMPS,
WFN,
-1.0j * dt,
space=space)
print "TD Etot", Etot
autocorr = []
t = 0.
for istep in xrange(nsteps):
if istep != 0:
t += dt
WFN[-1] *= np.exp(-1.0j * Etot * dt)
AketMPS = mpslib.mapply(MPOprop, AketMPS)
TDH.unitary_propagation(HAM, WFN, dt)
ft = mpslib.dot(mpslib.conj(AbraMPS), AketMPS)
ft *= np.conj(WFNbra[-1]) * WFN[-1] * np.exp(-1.0j * E_offset * t)
for iwfn in xrange(len(WFN) - 1):
ft *= np.vdot(WFNbra[iwfn], WFN[iwfn])
autocorr.append(ft)
autocorr_store(autocorr, istep)
return autocorr
def test_FT_DM(self):
TDH.construct_Ham_vib(mol)
# TDH
nexciton = 1
T = 298
insteps = 100
DM = TDH.FT_DM(mol, J, nexciton, T, insteps)
fe, fv = 1, 6
HAM, Etot, A_el = TDH.construct_H_Ham(mol,
J,
nexciton,
DM,
fe,
fv,
particle="hardcore boson",
debug=True)
self.assertAlmostEqual(Etot, 0.0856330141528)
occ_std = np.array([[0.20300487], [0.35305247], [0.44394266]])
self.assertTrue(np.allclose(A_el, occ_std))
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_SCF(self):
TDH.construct_Ham_vib(mol)
# EX
nexciton= 1
WFN, Etot = TDH.SCF(mol, J, nexciton)
self.assertAlmostEqual(Etot, 0.0843103276663)
fe, fv = 1, 6
HAM, Etot, A_el = TDH.construct_H_Ham(mol, J, nexciton, WFN, fe, fv, debug=True)
self.assertAlmostEqual(Etot, 0.0843103276663)
occ_std = np.array([[0.20196397], [0.35322702],[0.444809]])
self.assertTrue(np.allclose(A_el, occ_std))
# GS
nexciton= 0
WFN, Etot = TDH.SCF(mol, J, nexciton)
self.assertAlmostEqual(Etot, 0.0)
fe, fv = 1, 6
HAM, Etot, A_el = TDH.construct_H_Ham(mol, J, nexciton, WFN, fe, fv, debug=True)
self.assertAlmostEqual(Etot, 0.0)
occ_std = np.array([[0.0], [0.0],[0.0]])
self.assertTrue(np.allclose(A_el, occ_std))
def test_TDH_ZT_emi(self):
TDH.construct_Ham_vib(mol)
nexciton= 1
WFN, Etot = TDH.SCF(mol, J, nexciton)
nsteps = 3000
dt = 30.0
fe, fv = 1, 6
WFN = [wfn.astype(np.complex128) for wfn in WFN[:-1]]+[WFN[-1]]
WFN0 = copy.deepcopy(WFN)
autocorr = TDH.linear_spectra("emi", mol, J, nexciton, WFN0, dt, nsteps, fe, fv, prop_method="unitary")
with open("std_data/TDH/TDH_ZT_emi_prop1.npy", 'rb') as f:
TDH_ZT_emi_prop1_std = np.load(f)
self.assertTrue(np.allclose(autocorr,TDH_ZT_emi_prop1_std))
WFN0 = copy.deepcopy(WFN)
autocorr = TDH.linear_spectra("emi", mol, J, nexciton, WFN0, dt, nsteps, fe, fv, prop_method="C_RK4")
with open("std_data/TDH/TDH_ZT_emi_RK4.npy", 'rb') as f:
TDH_ZT_emi_RK4_std = np.load(f)
self.assertTrue(np.allclose(autocorr,TDH_ZT_emi_RK4_std))
def test_FT_dynamics_TDH(self):
mol, J = parameter_PBI.construct_mol(4, nphs=10)
TDH.construct_Ham_vib(mol, hybrid=False)
nexciton = 0
T = 2000
insteps = 1
DM = TDH.FT_DM(mol, J, nexciton, T, insteps)
Os = []
for imol in xrange(len(mol)):
dipoleO = TDH.construct_onsiteO(mol,
"a^\dagger a",
dipole=False,
sitelist=[imol])
Os.append(dipoleO)
dipoleO = TDH.construct_onsiteO(mol,
"a^\dagger",
dipole=True,
sitelist=[0])
DM[0] = dipoleO.dot(DM[0])
mflib.normalize(DM)
nsteps = 300
dt = 10.0
fe, fv = 1, 40
data = TDH.dynamics_TDH(mol,
J,
1,
DM,
dt,
nsteps,
fe,
fv,
property_Os=Os)
with open("std_data/TDH/FT_occ10.npy", 'rb') as f:
std = np.load(f)
self.assertTrue(np.allclose(data, std))
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
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))