def test_exact(self):
ix, iy, iph_dof_list, inconfigs = exact_solver.pre_Hmat(0, mol)
iHmat = exact_solver.construct_Hmat(inconfigs,
mol,
J,
indirect=[iph_dof_list, ix, iy])
ie, ic = exact_solver.Hmat_diagonalization(iHmat, method="full")
fx, fy, fph_dof_list, fnconfigs = exact_solver.pre_Hmat(1, mol)
fHmat = exact_solver.construct_Hmat(fnconfigs,
mol,
J,
indirect=[fph_dof_list, fx, fy])
fe, fc = exact_solver.Hmat_diagonalization(fHmat, method="full")
#ic = np.load("std_data/exact_solver_timeautocorr/ic.npy")
#fc = np.load("std_data/exact_solver_timeautocorr/fc.npy")
#ie = np.load("std_data/exact_solver_timeautocorr/ie.npy")
#fe = np.load("std_data/exact_solver_timeautocorr/fe.npy")
dipolemat = exact_solver.construct_dipoleMat(
inconfigs,
fnconfigs,
mol,
indirecti=[iph_dof_list, ix, iy],
indirectf=[fph_dof_list, fx, fy])
nsteps = 200
dt = 30.
T = 298.0
# abs
autocorr, E2 = exact_solver.ZT_time_autocorr(dipolemat, ic, fc, ie, fe,
"+", nsteps, dt)
#np.save("absZT1",autocorr)
absZT1 = np.load("std_data/exact_solver_timeautocorr/absZT1.npy")
self.assertTrue(np.allclose(autocorr, absZT1))
autocorr, E1, E2 = exact_solver.FT_time_autocorr(
T, dipolemat, ic, fc, ie, fe, "+", nsteps, dt)
#np.save("absFT1",autocorr)
absFT1 = np.load("std_data/exact_solver_timeautocorr/absFT1.npy")
self.assertTrue(np.allclose(autocorr, absFT1))
#emi
autocorr, E2 = exact_solver.ZT_time_autocorr(dipolemat, fc, ic, fe, ie,
"-", nsteps, dt)
#np.save("emiZT1",autocorr)
emiZT1 = np.load("std_data/exact_solver_timeautocorr/emiZT1.npy")
self.assertTrue(np.allclose(autocorr, emiZT1))
autocorr, E1, E2 = exact_solver.FT_time_autocorr(
T, dipolemat, fc, ic, fe, ie, "-", nsteps, dt)
#np.save("emiFT1",autocorr)
emiFT1 = np.load("std_data/exact_solver_timeautocorr/emiFT1.npy")
self.assertTrue(np.allclose(autocorr, emiFT1))
def test_nparticle(self):
configi_dict = nparticle.construct_config_dict(mol, 0, nparticle=2)
iHmat = exact_solver.construct_Hmat(len(configi_dict), mol, J,\
direct=[nmols, configi_dict])
ie, ic = exact_solver.Hmat_diagonalization(iHmat, method="full")
configf_dict = nparticle.construct_config_dict(mol, 1, nparticle=2)
fHmat = exact_solver.construct_Hmat(len(configf_dict),
mol,
J,
direct=[nmols, configf_dict])
fe, fc = exact_solver.Hmat_diagonalization(fHmat, method="full")
dipolemat = exact_solver.construct_dipoleMat(len(configi_dict),len(configf_dict),\
mol, directi=[nmols, configi_dict], directf=[nmols, configf_dict])
nsteps = 200
dt = 30.
T = 298.0
# abs
autocorr, E2 = exact_solver.ZT_time_autocorr(dipolemat, ic, fc, ie, fe,
"+", nsteps, dt)
#np.save("absZT2",autocorr)
absZT2 = np.load("std_data/exact_solver_timeautocorr/absZT2.npy")
self.assertTrue(np.allclose(autocorr, absZT2))
autocorr, E1, E2 = exact_solver.FT_time_autocorr(T, dipolemat, ic, fc, ie, fe,\
"+", nsteps, dt, nset=100)
#np.save("absFT2",autocorr)
absFT2 = np.load("std_data/exact_solver_timeautocorr/absFT2.npy")
self.assertTrue(np.allclose(autocorr, absFT2))
#emi
autocorr, E2 = exact_solver.ZT_time_autocorr(dipolemat, fc, ic, fe, ie,
"-", nsteps, dt)
#np.save("emiZT2",autocorr)
emiZT2 = np.load("std_data/exact_solver_timeautocorr/emiZT2.npy")
self.assertTrue(np.allclose(autocorr, emiZT2))
autocorr, E1, E2 = exact_solver.FT_time_autocorr(T, dipolemat, fc, ic, fe, ie,\
"-", nsteps, dt, nset=100)
#np.save("emiFT2",autocorr)
emiFT2 = np.load("std_data/exact_solver_timeautocorr/emiFT2.npy")
self.assertTrue(np.allclose(autocorr, emiFT2))
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_lanczos(self):
dyn_omega = np.linspace(1.4, 3.0, num=1000) / au2ev
nsamp = 500
M = 100
ix, iy, iph_dof_list, inconfigs = exact_solver.pre_Hmat(0, mol)
iHmat = exact_solver.construct_Hmat(inconfigs,
mol,
J,
indirect=[iph_dof_list, ix, iy])
fx, fy, fph_dof_list, fnconfigs = exact_solver.pre_Hmat(1, mol)
fHmat = exact_solver.construct_Hmat(fnconfigs,
mol,
J,
indirect=[fph_dof_list, fx, fy])
dipolemat = exact_solver.construct_dipoleMat(
inconfigs,
fnconfigs,
mol,
indirecti=[iph_dof_list, ix, iy],
indirectf=[fph_dof_list, fx, fy])
# lanczos method
ie, ic = exact_solver.Hmat_diagonalization(iHmat, method="Arnoldi")
self.assertAlmostEqual(ie[0] * au2ev, 0.0)
fe, fc = exact_solver.Hmat_diagonalization(fHmat, method="Arnoldi")
self.assertAlmostEqual(fe[0] * au2ev, 2.2861405313)
# absorption
# T=0
AiC = exact_solver.dipoleC(mol, ic[:,0], inconfigs, fnconfigs, '+', \
indirect1=[iph_dof_list, ix, iy], indirect2=[fph_dof_list, fx, fy])
dyn_corr5 = exact_solver.dyn_lanczos(0.0, dipolemat, iHmat, fHmat, dyn_omega,\
ie[0], AC=AiC, eta=eta)
spectra5 = exact_solver.spectra_normalize(dyn_corr5)
with open("std_data/exact_solver/lanc_T0abs.npy", 'rb') as f:
spectra5_std = np.load(f)
self.assertTrue(np.allclose(spectra5, spectra5_std, atol=1e-03))
# T>0
dyn_corr3 = exact_solver.dyn_lanczos(T, dipolemat, iHmat, fHmat,\
dyn_omega, ie[0], AC=AiC, eta=eta, nsamp=nsamp, M=M)
spectra3 = exact_solver.spectra_normalize(dyn_corr3)
with open("std_data/exact_solver/lanc_TTabs.npy", 'rb') as f:
spectra3_std = np.load(f)
self.assertTrue(np.allclose(spectra3, spectra3_std, atol=1e-02))
# emission
dyn_omega = dyn_omega[::-1] * -1.0
# T=0
AfC = exact_solver.dipoleC(mol, fc[:,0], fnconfigs, inconfigs, '-', \
indirect1=[fph_dof_list, fx, fy], indirect2=[iph_dof_list, ix, iy])
dyn_corr6 = exact_solver.dyn_lanczos(0.0, dipolemat.T, fHmat, iHmat, dyn_omega,\
fe[0], AC=AfC, eta=eta)
spectra6 = exact_solver.spectra_normalize(dyn_corr6)
with open("std_data/exact_solver/lanc_T0emi.npy", 'rb') as f:
spectra6_std = np.load(f)
self.assertTrue(np.allclose(spectra6, spectra6_std, atol=1e-03))
# T>0
dyn_corr4 = exact_solver.dyn_lanczos(T, dipolemat.T, fHmat, iHmat,\
dyn_omega, fe[0], AC=AfC, eta=eta, nsamp=nsamp, M=M)
spectra4 = exact_solver.spectra_normalize(dyn_corr4)
with open("std_data/exact_solver/lanc_TTemi.npy", 'rb') as f:
spectra4_std = np.load(f)
self.assertTrue(np.allclose(spectra4, spectra4_std, atol=1e-02))
def test_n_particle(self):
dyn_omega = np.linspace(1.4, 3.0, num=1000) / au2ev
configi_dict, ie = exact_solver.exciton0H(mol, T, 0.00001)
ic = np.diag([1.0] * len(ie))
# absorption
# T > 0
# 1-p
configf_dict = nparticle.construct_config_dict(mol, 1, nparticle=1)
fHmat = exact_solver.construct_Hmat(len(configf_dict),
mol,
J,
direct=[nmols, configf_dict])
fe, fc = exact_solver.Hmat_diagonalization(fHmat, method="full")
dipolemat = exact_solver.construct_dipoleMat(
len(configi_dict),
len(configf_dict),
mol,
directi=[nmols, configi_dict],
directf=[nmols, configf_dict])
dipdip = exact_solver.full_diagonalization_spectrum(
ic, ie, fc, fe, dipolemat)
dyn_corr1 = exact_solver.dyn_exact(dipdip,
T,
ie,
omega=dyn_omega,
eta=eta)
spectra1 = exact_solver.spectra_normalize(dyn_corr1)
with open("std_data/exact_solver/1-p.npy", 'rb') as f:
spectra1_std = np.load(f)
self.assertTrue(np.allclose(spectra1, spectra1_std, atol=1e-03))
# 2-p
configf_dict = nparticle.construct_config_dict(mol, 1, nparticle=2)
fHmat = exact_solver.construct_Hmat(len(configf_dict),
mol,
J,
direct=[nmols, configf_dict])
fe, fc = exact_solver.Hmat_diagonalization(fHmat, method="full")
dipolemat = exact_solver.construct_dipoleMat(
len(configi_dict),
len(configf_dict),
mol,
directi=[nmols, configi_dict],
directf=[nmols, configf_dict])
dipdip = exact_solver.full_diagonalization_spectrum(
ic, ie, fc, fe, dipolemat)
dyn_corr2 = exact_solver.dyn_exact(dipdip,
T,
ie,
omega=dyn_omega,
eta=eta)
spectra2 = exact_solver.spectra_normalize(dyn_corr2)
with open("std_data/exact_solver/2-p.npy", 'rb') as f:
spectra2_std = np.load(f)
self.assertTrue(np.allclose(spectra2, spectra2_std, atol=1e-03))
# 3-p
configf_dict = nparticle.construct_config_dict(mol, 1, nparticle=3)
fHmat = exact_solver.construct_Hmat(len(configf_dict),
mol,
J,
direct=[nmols, configf_dict])
fe, fc = exact_solver.Hmat_diagonalization(fHmat, method="full")
dipolemat = exact_solver.construct_dipoleMat(
len(configi_dict),
len(configf_dict),
mol,
directi=[nmols, configi_dict],
directf=[nmols, configf_dict])
dipdip = exact_solver.full_diagonalization_spectrum(
ic, ie, fc, fe, dipolemat)
dyn_corr3 = exact_solver.dyn_exact(dipdip,
T,
ie,
omega=dyn_omega,
eta=eta)
spectra3 = exact_solver.spectra_normalize(dyn_corr3)
with open("std_data/exact_solver/TTabs.npy", 'rb') as f:
spectra3_std = np.load(f)
self.assertTrue(np.allclose(spectra3, spectra3_std, atol=1e-03))
def test_full_diagonalization(self):
dyn_omega = np.linspace(1.4, 3.0, num=1000) / au2ev
ix, iy, iph_dof_list, inconfigs = exact_solver.pre_Hmat(0, mol)
iHmat = exact_solver.construct_Hmat(inconfigs,
mol,
J,
indirect=[iph_dof_list, ix, iy])
ie, ic = exact_solver.Hmat_diagonalization(iHmat, method="full")
fx, fy, fph_dof_list, fnconfigs = exact_solver.pre_Hmat(1, mol)
fHmat = exact_solver.construct_Hmat(fnconfigs,
mol,
J,
indirect=[fph_dof_list, fx, fy])
fe, fc = exact_solver.Hmat_diagonalization(fHmat, method="full")
dipolemat = exact_solver.construct_dipoleMat(
inconfigs,
fnconfigs,
mol,
indirecti=[iph_dof_list, ix, iy],
indirectf=[fph_dof_list, fx, fy])
dipdip = exact_solver.full_diagonalization_spectrum(
ic, ie, fc, fe, dipolemat)
iefe_std = np.load("std_data/exact_solver/iefe.npz")
iHmat_std = scipy.sparse.load_npz("std_data/exact_solver/iHmat.npz")
fHmat_std = scipy.sparse.load_npz("std_data/exact_solver/fHmat.npz")
dipolemat_std = scipy.sparse.load_npz(
"std_data/exact_solver/dipolemat.npz")
self.assertTrue(np.allclose(ie, iefe_std['ie']))
self.assertTrue(np.allclose(fe, iefe_std['fe']))
self.assertTrue(np.allclose(iHmat.todense(), iHmat_std.todense()))
self.assertTrue(np.allclose(fHmat.todense(), fHmat_std.todense()))
self.assertTrue(
np.allclose(dipolemat.todense(), dipolemat_std.todense()))
# absorption
# T = 0
dyn_corr_absexact = exact_solver.dyn_exact(dipdip, 0, ie)
spectra_absexact = exact_solver.spectra_normalize(
dyn_corr_absexact[1, :])
with open("std_data/exact_solver/T0abs.npy", 'rb') as f:
spectra_absexact_std = np.load(f)
self.assertTrue(np.allclose(spectra_absexact, spectra_absexact_std))
# T > 0
dyn_corr1 = exact_solver.dyn_exact(dipdip,
T,
ie,
omega=dyn_omega,
eta=eta)
spectra1 = exact_solver.spectra_normalize(dyn_corr1)
with open("std_data/exact_solver/TTabs.npy", 'rb') as f:
spectra1_std = np.load(f)
self.assertTrue(np.allclose(spectra1, spectra1_std))
# emission
# T = 0
dyn_corr_emiexact = exact_solver.dyn_exact(
np.transpose(dipdip, (0, 2, 1)), 0, fe)
spectra_emiexact = exact_solver.spectra_normalize(
dyn_corr_emiexact[1, :])
with open("std_data/exact_solver/T0emi.npy", 'rb') as f:
spectra_emiexact_std = np.load(f)
self.assertTrue(np.allclose(spectra_emiexact, spectra_emiexact_std))
# T > 0
dyn_corr2 = exact_solver.dyn_exact(np.transpose(dipdip,(0,2,1)), T, fe, \
omega=dyn_omega, eta=eta)
spectra2 = exact_solver.spectra_normalize(dyn_corr2)
with open("std_data/exact_solver/TTemi.npy", 'rb') as f:
spectra2_std = np.load(f)
self.assertTrue(np.allclose(spectra2, spectra2_std))