for i in range(Nfrag):
impindx.append( np.arange(i*Nimp,(i+1)*Nimp) )
print('impurity indices are:')
print(impindx)
print()
#Initital Static Calculation
U = 0.0
Vbias = 0.0
h_site, V_site = make_hams.make_ham_multi_imp_anderson_realspace( Ndots, NL, NR, Vg, U, timp, timplead, Vbias, tleads, Full )
the_dmet = static_driver.static_driver( Nsites, Nele, Nfrag, impindx, h_site, V_site, hamtype, mubool, nproc, hubsite_indx )
the_dmet.kernel()
#Check hartree-fock energy
evals,orbs = utils.diagonalize(h_site)
Ehf = 2.0*np.sum(evals[:round(Nele/2)])
print('The Hartree-Fock energy is: ',Ehf)
print()
#Dynamics Calculation
U = 1.0
Vbias = 0.0
h_site, V_site = make_hams.make_ham_multi_imp_anderson_realspace( Ndots, NL, NR, Vg, U, timp, timplead, Vbias, tleads, Full )
rt_dmet = dynamics_driver.dynamics_driver( h_site, V_site, hamtype, the_dmet.tot_system, delt, Nstep, Nprint, integ, nproc, hubsite_indx )
rt_dmet.kernel()
nproc = 1
delt = 0.001
Nstep = 5
Nprint = 1
integ = 'rk4_orb'
#Define Fragment Indices
impindx = []
for i in range(Nfrag):
impindx.append(np.arange(i * Nimp, (i + 1) * Nimp))
print('impurity indices are:')
print(impindx)
print()
#Dynamics Calculation
U = 1.0
Vbias = 0.0
h_site, V_site = make_hams.make_ham_multi_imp_anderson_realspace(
Ndots, NL, NR, Vg, U, timp, timplead, Vbias, tleads, Full)
restart_file = open('../restart_system.dat', 'rb')
tot_system = pickle.load(restart_file)
restart_file.close()
rt_dmet = dynamics_driver.dynamics_driver(h_site, V_site, hamtype, tot_system,
delt, Nstep, Nprint, integ, nproc)
rt_dmet.kernel()