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_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_ZeroExactEmi(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[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",
dipole=True)
nsteps = 3000
dt = 30.0
temperature = 0
autocorr = tMPS.Exact_Spectra("emi", mol, pbond, iMPS, dipoleMPO, \
nsteps, dt, temperature)
autocorr = np.array(autocorr)
with open("std_data/tMPS/ZeroExactEmi.npy", 'rb') as f:
ZeroExactEmi_std = np.load(f)
self.assertTrue(np.allclose(autocorr, ZeroExactEmi_std, rtol=value[1]))
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)
nexciton = 0
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, procedure[0][0], nexciton)
MPSsolver.optimization(MPS, MPSdim, MPSQN, HMPO, HMPOdim, ephtable, pbond,\
nexciton, procedure, method="2site")
dipoleMPO, dipoleMPOdim = MPSsolver.construct_onsiteMPO(mol,
pbond,
"a^\dagger",
dipole=True)
nsteps = 1000
dt = 30.0
temperature = 0
autocorr = tMPS.Exact_Spectra("abs", mol, pbond, MPS, dipoleMPO,
nsteps, dt, temperature)
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_Csvd(self):
MPS, MPSdim, MPSQN, MPO, MPOdim, MPOQN, MPOQNidx, MPOQNtot, ephtable, pbond = \
MPSsolver.construct_MPS_MPO_2(mol, J, procedure[0][0], nexciton, MPOscheme=2)
energy = MPSsolver.optimization(MPS,
MPSdim,
MPSQN,
MPO,
MPOdim,
ephtable,
pbond,
nexciton,
procedure,
method="2site")
MPSnew1 = mpslib.compress(MPS,
'l',
trunc=1.e-6,
check_canonical=False,
QR=False,
QNargs=None)
QNargs = [ephtable, False]
MPS = [MPS, MPSQN, len(MPS) - 1, 1]
MPSnew2 = mpslib.compress(MPS,
'l',
trunc=1.e-6,
check_canonical=False,
QR=False,
QNargs=QNargs)
self.assertAlmostEqual(mpslib.distance(MPSnew1, MPSnew2[0]), 0.0)
def test_multistate(self):
MPS, MPSdim, MPSQN, MPO, MPOdim, MPOQN, MPOQNidx, MPOQNtot, ephtable, pbond = \
MPSsolver.construct_MPS_MPO_2(mol, J, procedure[0][0], nexciton,
MPOscheme=2)
energy1 = MPSsolver.optimization(MPS,
MPSdim,
MPSQN,
MPO,
MPOdim,
ephtable,
pbond,
nexciton,
procedure,
method="1site",
nroots=5)
energy2 = MPSsolver.optimization(MPS,
MPSdim,
MPSQN,
MPO,
MPOdim,
ephtable,
pbond,
nexciton,
procedure,
method="2site",
nroots=5)
print energy1[-1], energy2[-1]
energy_std = [0.08401412, 0.08449771, 0.08449801, 0.08449945]
self.assertTrue(np.allclose(energy1[-1][:4], energy_std))
self.assertTrue(np.allclose(energy2[-1][:4], energy_std))
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_DMRG_H_SCF(mol,
J,
nexciton,
dmrg_procedure,
niterations,
DMRGthresh=1e-5,
Hthresh=1e-5):
'''
The ground state SCF procedure of hybrid DMRG and Hartree(-Fock) approach
'''
nmols = len(mol)
# initial guess
# DMRG part
MPS, MPSdim, MPSQN, MPO, MPOdim, MPOQN, MPOQNidx, MPOQNtot, ephtable, pbond = \
MPSsolver.construct_MPS_MPO_2(mol, J, dmrg_procedure[0][0], nexciton)
energy = MPSsolver.optimization(MPS, MPSdim, MPSQN, MPO, MPOdim,\
ephtable, pbond, nexciton, dmrg_procedure)
# Hartre part
WFN = []
for imol in xrange(nmols):
for iph in xrange(mol[imol].nphs_hybrid):
vw, vv = scipy.linalg.eigh(a=mol[imol].ph_hybrid[iph].H_vib_indep)
WFN.append(vv[:, 0])
# loop to optimize both parts
for itera in xrange(niterations):
print "Loop:", itera
MPO, MPOdim, MPOQN, MPOQNidx, MPOQNtot, HAM, Etot = construct_hybrid_Ham(
mol, J, MPS, WFN)
print "Etot=", Etot
MPS_old = mpslib.add(MPS, None)
energy = MPSsolver.optimization(MPS, MPSdim, MPSQN, MPO, MPOdim,
ephtable, pbond, nexciton,
dmrg_procedure)
WFN_old = WFN
WFN = []
for iham, ham in enumerate(HAM):
w, v = scipy.linalg.eigh(a=ham)
WFN.append(v[:, 0])
# check convergence
angle = np.absolute(mpslib.dot(mpslib.conj(MPS_old), MPS))
res = [scipy.linalg.norm(np.tensordot(WFN[iwfn],WFN[iwfn],axes=0) \
-np.tensordot(WFN_old[iwfn], WFN_old[iwfn], axes=0)) for iwfn in xrange(len(WFN))]
if np.all(np.array(res) < Hthresh) and abs(angle - 1.) < DMRGthresh:
print "SCF converge!"
break
# append the coefficient a
WFN.append(1.0)
return MPS, MPSQN, WFN, Etot
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):
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_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_construct_MPO(self):
Mmax = 10
MPS1, MPSdim1, MPSQN1, MPO1, MPOdim1, MPOQN1, MPOQNidx1, MPOQNtot1, ephtable1, pbond1 = \
MPSsolver.construct_MPS_MPO_2(mol, J, Mmax, nexciton, MPOscheme=1)
MPS2, MPSdim2, MPSQN2, MPO2, MPOdim2, MPOQN2, MPOQNidx2, MPOQNtot2, ephtable2, pbond2 = \
MPSsolver.construct_MPS_MPO_2(mol, J, Mmax, nexciton, MPOscheme=2)
self.assertEqual(ephtable1, ephtable2)
self.assertEqual(pbond1, pbond2)
self.assertAlmostEqual( \
mpslib.dot(MPO1, mpslib.conj(MPO1)) + \
mpslib.dot(MPO2, mpslib.conj(MPO2)) - \
mpslib.dot(MPO1, mpslib.conj(MPO2)) - \
mpslib.dot(MPO2, mpslib.conj(MPO1)), 0.0)
def test_construct_MPO_scheme3(self):
Mmax = 10
J = np.array([[0.0, -0.1, 0.0], [-0.1, 0.0, -0.3], [0.0, -0.3, 0.0]
]) / constant.au2ev
MPS2, MPSdim2, MPSQN2, MPO2, MPOdim2, MPOQN2, MPOQNidx2, MPOQNtot2, ephtable2, pbond2 = \
MPSsolver.construct_MPS_MPO_2(mol, J, Mmax, nexciton, MPOscheme=2)
MPS3, MPSdim3, MPSQN3, MPO3, MPOdim3, MPOQN3, MPOQNidx3, MPOQNtot3, ephtable3, pbond3 = \
MPSsolver.construct_MPS_MPO_2(mol, J, Mmax, nexciton, MPOscheme=3)
self.assertEqual(ephtable3, ephtable2)
self.assertEqual(pbond3, pbond2)
self.assertAlmostEqual( \
mpslib.dot(MPO3, mpslib.conj(MPO3)) + \
mpslib.dot(MPO2, mpslib.conj(MPO2)) - \
mpslib.dot(MPO3, mpslib.conj(MPO2)) - \
mpslib.dot(MPO2, mpslib.conj(MPO3)), 0.0)
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_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_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_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_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_nonlinear_omega_1(self):
nmols = 1
J = np.zeros([1,1])
nlevels = [10,10]
mol = []
phinfo = [list(a) for a in zip(omega, D, nlevels)]
for imol in xrange(nmols):
mol_local = obj.Mol(elocalex, nphs, dipole_abs)
mol_local.create_ph(phinfo)
mol.append(mol_local)
MPS, MPSdim, MPSQN, MPO, MPOdim, MPOQN, MPOQNidx, MPOQNtot, ephtable, pbond = \
MPSsolver.construct_MPS_MPO_2(mol, J, procedure[0][0], nexciton, MPOscheme=2)
energy = MPSsolver.optimization(MPS, MPSdim, MPSQN, MPO, MPOdim,
ephtable, pbond, nexciton, procedure, method="2site")
print "omega_diff_std", omega_diff/constant.cm2au
print "omega_diff_cal", (np.min(energy)-elocalex)/constant.cm2au*2
self.assertAlmostEqual((np.min(energy)-elocalex)*2, omega_diff)
def test_optimization(self, value):
MPS, MPSdim, MPSQN, MPO, MPOdim, MPOQN, MPOQNidx, MPOQNtot, ephtable, pbond = \
MPSsolver.construct_MPS_MPO_2(mol, J, procedure[0][0], nexciton,
MPOscheme=value[0])
energy = MPSsolver.optimization(MPS,
MPSdim,
MPSQN,
MPO,
MPOdim,
ephtable,
pbond,
nexciton,
procedure,
method="2site")
self.assertAlmostEqual(np.min(energy) * constant.au2ev, 2.28614053133)
energy = MPSsolver.optimization(MPS,
MPSdim,
MPSQN,
MPO,
MPOdim,
ephtable,
pbond,
nexciton,
procedure,
method="1site")
self.assertAlmostEqual(np.min(energy) * constant.au2ev, 2.28614053133)
MPSnew = MPSsolver.clean_MPS("L", MPS, ephtable, nexciton)
self.assertAlmostEqual( \
mpslib.dot(MPS, mpslib.conj(MPS)) + \
mpslib.dot(MPSnew, mpslib.conj(MPSnew)) - \
mpslib.dot(MPS, mpslib.conj(MPSnew)) - \
mpslib.dot(MPSnew, mpslib.conj(MPS)), 0.0)
MPSnew = MPSsolver.clean_MPS("R", MPS, ephtable, nexciton)
self.assertAlmostEqual( \
mpslib.dot(MPS, mpslib.conj(MPS)) + \
mpslib.dot(MPSnew, mpslib.conj(MPSnew)) - \
mpslib.dot(MPS, mpslib.conj(MPSnew)) - \
mpslib.dot(MPSnew, mpslib.conj(MPS)), 0.0)
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_quasiboson_constructMPO(self):
mol = construct_mol([4, 4])
MPS1, MPSdim1, MPSQN1, MPO1, MPOdim1, MPOQN1, MPOQNidx1, MPOQNtot1, ephtable1, pbond1 = \
MPSsolver.construct_MPS_MPO_2(mol, J, procedure[0][0], nexciton, MPOscheme=2)
mol = construct_mol([4, 4], [2, 2], [1e-7, 1e-7])
MPS, MPSdim, MPSQN, MPO, MPOdim, MPOQN, MPOQNidx, MPOQNtot, ephtable, pbond = \
MPSsolver.construct_MPS_MPO_2(mol, J, procedure[0][0], nexciton,
MPOscheme=2)
# merge the decomposed MPO
MPOmerge = []
impo = 0
for imol in xrange(nmols):
MPOmerge.append(MPO[impo])
impo += 1
for iph in xrange(mol[imol].nphs):
MPOmerge.append(
np.einsum("abcd, defg -> abecfg", MPO[impo],
MPO[impo + 1]).reshape(MPO[impo].shape[0], 4, 4,
MPO[impo + 1].shape[-1]))
impo += 2
self.assertAlmostEqual( \
mpslib.distance(MPO1, MPOmerge), 0.0)
energy = MPSsolver.optimization(MPS,
MPSdim,
MPSQN,
MPO,
MPOdim,
ephtable,
pbond,
nexciton,
procedure,
method="2site")
self.assertAlmostEqual(np.min(energy) * constant.au2ev, 2.28614053133)
energy = MPSsolver.optimization(MPS,
MPSdim,
MPSQN,
MPO,
MPOdim,
ephtable,
pbond,
nexciton,
procedure,
method="1site")
self.assertAlmostEqual(np.min(energy) * constant.au2ev, 2.28614053133)
MPSnew = MPSsolver.clean_MPS("L", MPS, ephtable, nexciton)
self.assertAlmostEqual( \
mpslib.distance(MPSnew, mpslib.conj(MPS)), 0.0)
MPSnew = MPSsolver.clean_MPS("R", MPS, ephtable, nexciton)
self.assertAlmostEqual( \
mpslib.distance(MPSnew, mpslib.conj(MPS)), 0.0)
def test_nonlinear_omega_2(self):
nmols = 2
J = np.array([[0.0, 1000],[1000, 0.0]])*constant.cm2au
nlevels = [5,5]
mol = []
phinfo = [list(a) for a in zip(omega, D, nlevels)]
for imol in xrange(nmols):
mol_local = obj.Mol(elocalex, nphs, dipole_abs)
mol_local.create_ph(phinfo)
mol.append(mol_local)
MPS, MPSdim, MPSQN, MPO, MPOdim, MPOQN, MPOQNidx, MPOQNtot, ephtable, pbond = \
MPSsolver.construct_MPS_MPO_2(mol, J, procedure[0][0], nexciton, MPOscheme=2)
energy = MPSsolver.optimization(MPS, MPSdim, MPSQN, MPO, MPOdim,
ephtable, pbond, nexciton, procedure, method="2site")
fx, fy, fph_dof_list, fnconfigs = exact_solver.pre_Hmat(nexciton, mol)
fHmat = exact_solver.construct_Hmat(fnconfigs, mol, J,
indirect=[fph_dof_list, fx, fy])
fe, fc = exact_solver.Hmat_diagonalization(fHmat, method="full")
print np.min(energy), fe[0]
self.assertAlmostEqual(np.min(energy),fe[0])
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_force3rd(self,value):
elocalex = 1.e4 * constant.cm2au
dipole_abs = 1.0
nmols = 1
J = np.zeros([nmols, nmols])
omega_value = np.array([100.])*constant.cm2au
omega = [{0:omega_value[0],1:omega_value[0]}]
S_value = 2.0
if value[1] == "+":
phase = 1.0
elif value[1] == "-":
phase = -1.0
D_value = phase * np.sqrt(S_value)*np.sqrt(2.0/omega_value)
D = [{0:0.0,1:D_value[0]}]
force3rd = [{0:abs(omega_value[0]**2/D_value[0]*0.2/2.), \
1:abs(omega_value[0]**2/D_value[0]*0.2/2.0)}]
print "alpha", omega_value[0]**2/2.
print "beta", omega_value[0]**2/D_value[0]*0.2/2.
print "D", D_value[0]
nphs = 1
nlevels = [30]
phinfo = [list(a) for a in zip(omega, D, nlevels, force3rd)]
mol = []
for imol in xrange(nmols):
mol_local = obj.Mol(elocalex, nphs, dipole_abs)
mol_local.create_ph(phinfo)
mol.append(mol_local)
if value[0] == "abs":
nexciton = 0
opera = "a^\dagger"
elif value[0] == "emi":
nexciton = 1
opera = "a"
procedure = [[50,0.4],[50,0.2],[50,0.1],[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] -= elocalex
dipoleMPO, dipoleMPOdim = MPSsolver.construct_onsiteMPO(mol, pbond, opera, dipole=True)
nsteps = 10000
dt = 30.0
print "energy dE", 1.0/dt/ nsteps / constant.cm2au * 2.0 * np.pi
print "energy E", 1.0/dt / constant.cm2au * 2.0 * np.pi
temperature = 0
autocorr = tMPS.Exact_Spectra(value[0], mol, pbond, iMPS, dipoleMPO, nsteps, dt, temperature)
autocorr = np.array(autocorr)
print mol[0].e0
np.save(value[0]+value[1],autocorr)
autocorr_std = np.load("std_data/force3rd/"+value[0]+str(value[1])+".npy")
self.assertTrue(np.allclose(autocorr,autocorr_std,rtol=1e-2, atol=1e-03))
def FiniteT_spectra_TDDMRG_TDH(spectratype, T, mol, J, nsteps, dt, insteps, pbond, ephtable,\
thresh=0., ithresh=1e-4, TDDMRG_prop_method="C_RK4", E_offset=0., QNargs=None):
'''
FT linear spectra
'''
assert spectratype in ["abs", "emi"]
dipoleMPO, dipoleMPOdim = MPSsolver.construct_onsiteMPO(mol,
pbond,
"a^\dagger",
dipole=True,
QNargs=QNargs)
# construct initial thermal equilibrium density matrix and apply dipole matrix
if spectratype == "abs":
nexciton = 0
DMMPO, DMH = FT_DM_hybrid_TDDMRG_TDH(mol, J, nexciton, T, insteps, pbond, ephtable, \
thresh=ithresh, TDDMRG_prop_method=TDDMRG_prop_method, QNargs=QNargs, space="GS")
DMMPOket = mpslib.mapply(dipoleMPO, DMMPO, QNargs=QNargs)
else:
nexciton = 1
DMMPO, DMH = FT_DM_hybrid_TDDMRG_TDH(mol, J, nexciton, T, insteps, pbond, ephtable, \
thresh=ithresh, TDDMRG_prop_method=TDDMRG_prop_method, QNargs=QNargs, space=None)
if QNargs is not None:
dipoleMPO[1] = [[0] * len(impsdim) for impsdim in dipoleMPO[1]]
dipoleMPO[3] = 0
DMMPOket = mpslib.mapply(DMMPO, dipoleMPO, QNargs=QNargs)
factor = mpslib.norm(DMMPOket, QNargs=QNargs)
DMMPOket = mpslib.scale(DMMPOket, 1. / factor, QNargs=QNargs)
DMMPObra = mpslib.add(DMMPOket, None, QNargs=QNargs)
DMH[-1] *= factor
DMHket = copy.deepcopy(DMH)
DMHbra = copy.deepcopy(DMH)
autocorr = []
t = 0.0
def prop(DMMPO, DMH, dt):
MPOprop, HAM, Etot = ExactPropagator_hybrid_TDDMRG_TDH(mol, J, \
DMMPO, DMH, -1.0j*dt, space="GS", QNargs=QNargs)
DMMPO = mpslib.mapply(DMMPO, MPOprop, QNargs=QNargs)
DMH[-1] *= np.exp(-1.0j * Etot * dt)
for iham, hamprop in enumerate(HAM):
w, v = scipy.linalg.eigh(hamprop)
DMH[iham] = DMH[iham].dot(v).dot(np.diag(np.exp(-1.0j * dt *
w))).dot(v.T)
DMMPO, DMH = hybrid_TDDMRG_TDH(mol, J, DMMPO, DMH, \
-dt, ephtable, thresh=thresh, QNargs=QNargs, TDDMRG_prop_method=TDDMRG_prop_method, normalize=1.0)
return DMMPO, DMH
print("Real time dynamics starts!")
for istep in xrange(nsteps):
print("istep=", istep)
if istep != 0:
t += dt
if istep % 2 == 0:
DMMPObra, DMHbra = prop(DMMPObra, DMHbra, dt)
else:
DMMPOket, DMHket = prop(DMMPOket, DMHket, -dt)
ft = mpslib.dot(mpslib.conj(DMMPObra, QNargs=QNargs),
DMMPOket,
QNargs=QNargs)
ft *= np.conj(DMHbra[-1]) * DMHket[-1]
for idm in xrange(len(DMH) - 1):
ft *= np.vdot(DMHbra[idm], DMHket[idm])
if spectratype == "emi":
ft = np.conj(ft)
# for emi bra and ket is conjugated
ft *= np.exp(-1.0j * E_offset * t)
autocorr.append(ft)
autocorr_store(autocorr, istep)
return autocorr
def test_Chain_Map_discrete(self, value):
elocalex = 2.67 / constant.au2ev
dipole_abs = 15.45
nmols = 3
# eV
J = np.array([[0.0, -0.1, -0.2], [-0.1, 0.0, -0.3], [-0.2, -0.3, 0.0]
]) / constant.au2ev
omega_value = np.array([106.51, 1555.55, 1200.0]) * constant.cm2au
D_value = np.array([30.1370, 8.7729, 20.0])
D = [{0: 0.0, 1: x} for x in D_value]
omega = [{0:omega_value[0], 1:omega_value[0]},{0:omega_value[1], \
1:omega_value[1]},{0:omega_value[2], 1:omega_value[2]}]
nexciton = 1
nphs = 3
procedure = [[10, 0.4], [20, 0.3], [30, 0.2], [40, 0.1], [40, 0]]
nlevels = [8] * nphs
nqboson = [value[0]] * nphs
qbtrunc = [1e-7] * nphs
force3rd = [None] * nphs
phinfo = [
list(a) for a in zip(omega, D, nlevels, force3rd, nqboson, qbtrunc)
]
mol = []
for imol in xrange(nmols):
mol_local = obj.Mol(elocalex, nphs, dipole_abs)
mol_local.create_ph(phinfo)
mol.append(mol_local)
MPS, MPSdim, MPSQN, MPO, MPOdim, MPOQN, MPOQNidx, MPOQNtot, ephtable, pbond = \
MPSsolver.construct_MPS_MPO_2(mol, J, procedure[0][0], nexciton, \
MPOscheme=2)
energy1 = MPSsolver.optimization(MPS,
MPSdim,
MPSQN,
MPO,
MPOdim,
ephtable,
pbond,
nexciton,
procedure,
method="2site")
Chain = chainmap.Chain_Map_discrete(mol)
molnew = chainmap.Chain_Mol(Chain, mol)
MPS, MPSdim, MPSQN, MPO, MPOdim, MPOQN, MPOQNidx, MPOQNtot, ephtable, pbond = \
MPSsolver.construct_MPS_MPO_2(molnew, J, procedure[0][0], nexciton, \
MPOscheme=2, rep="chain")
energy2 = MPSsolver.optimization(MPS,
MPSdim,
MPSQN,
MPO,
MPOdim,
ephtable,
pbond,
nexciton,
procedure,
method="2site")
print np.min(energy1), np.min(energy2)
self.assertAlmostEqual(np.min(energy1), np.min(energy2))
def ExactPropagator_hybrid_TDDMRG_TDH(mol,
J,
MPS,
WFN,
x,
space="GS",
QNargs=None):
'''
construct the exact propagator in the GS space or single molecule
'''
nmols = len(mol)
assert space in ["GS", "EX"]
if space == "EX":
assert nmols == 1
# TDDMRG propagator
if QNargs is None:
pbond = [mps.shape[1] for mps in MPS]
else:
pbond = [mps.shape[1] for mps in MPS[0]]
MPO_indep, MPOdim, MPOQN, MPOQNidx, MPOQNtot = MPSsolver.construct_MPO(
mol, J, pbond)
if QNargs is not None:
MPO_indep = [MPO_indep, MPOQN, MPOQNidx, MPOQNtot]
e_mean = mpslib.exp_value(MPS, MPO_indep, MPS, QNargs=QNargs)
print "e_mean", e_mean
if space == "EX":
# the DMRG part exact propagator has no elocalex and e0
e_mean -= mol[0].e0 + mol[0].elocalex
MPOprop, MPOpropdim = tMPS.ExactPropagatorMPO(mol,
pbond,
x,
space=space,
QNargs=QNargs,
shift=-e_mean)
Etot = e_mean
# TDH propagator
iwfn = 0
HAM = []
for imol in xrange(nmols):
for iph in xrange(mol[imol].nphs_hybrid):
H_vib_indep = mol[imol].ph_hybrid[iph].H_vib_indep
H_vib_dep = mol[imol].ph_hybrid[iph].H_vib_dep
e_mean = mflib.exp_value(WFN[iwfn], H_vib_indep, WFN[iwfn])
if space == "EX":
e_mean += mflib.exp_value(WFN[iwfn], H_vib_dep, WFN[iwfn])
Etot += e_mean
if space == "GS":
ham = H_vib_indep - np.diag([e_mean] * H_vib_indep.shape[0],
k=0)
elif space == "EX":
ham = H_vib_indep + H_vib_dep - np.diag(
[e_mean] * H_vib_indep.shape[0], k=0)
HAM.append(ham)
iwfn += 1
if space == "EX":
Etot += mol[0].elocalex + mol[0].e0 + mol[0].e0_hybrid
return MPOprop, HAM, Etot
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))