def kernel( mf1RDM, Nsites, Nele, h_site, Nimp ):
rotmat, evals = dynamics.get_rotmat( mf1RDM, Nsites, Nimp )
h_emb, Ecore = dynamics.get_Hemb( h_site, rotmat, Nimp, Nsites, Nele )
CIcoeffs = fci_mod.FCI_GS( h_emb, np.zeros( [2*Nimp,2*Nimp,2*Nimp,2*Nimp] ), 0.0, 2*Nimp, (Nimp,Nimp) )
return CIcoeffs
def solve_GS(self):
#Use the embedding hamiltonian to solve for the FCI ground-state
self.CIcoeffs = fci_mod.FCI_GS(self.h_emb, self.V_emb, self.Ecore,
2 * self.Nimp, (self.Nimp, self.Nimp))
Nsites = NL + NR + 1
Nele = Nsites
t = 0.4
Vg = 0.0
tleads = 1.0
Full = True
delt = 0.001
Nstep = 5000
Nprint = 100
#Initital Static Calculation
U = 1.0
Vbias = 0.0
h_site, V_site = make_hams.make_ham_single_imp_anderson_realspace(
NL, NR, Vg, U, t, Vbias, tleads, Full)
CIcoeffs = fci_mod.FCI_GS(h_site, V_site, 0.0, Nsites, Nele)
#Dynamics Calculation
U = 0.0
Vbias = -0.001
h_site, V_site = make_hams.make_ham_single_imp_anderson_realspace(
NL, NR, Vg, U, t, Vbias, tleads, Full)
tdfci = tdfci.tdfci(Nsites, Nele, h_site, V_site, CIcoeffs, delt, Nstep,
Nprint)
tdfci.kernel()
