Python FCI_GS 예제들

예제 #1

파일: static.py 프로젝트: DYehorova/projected_dmet

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

예제 #2

파일: fragment_mod.py 프로젝트: DYehorova/projected_dmet

    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))

예제 #3

파일: run_tdfci.py 프로젝트: DYehorova/projected_dmet

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()