def __init__(self,
Nsites,
Nele,
Nfrag,
impindx,
h_site,
V_site,
hamtype=0,
mubool=True,
nproc=1,
periodic=False,
Maxitr=100,
tol=1e-12):
#Nsites - total number of sites (or basis functions) in total system
#Nele - total number of electrons
#Nfrag - total number of fragments for DMET calculation
#impindx - a list of numpy arrays containing the impurity indices for each fragment
#h_site - 1 e- hamiltonian in site-basis for total system
#V_site - 2 e- hamiltonian in site-basis for total system
#hamtype - integer defining if using a special Hamiltonian like Hubbard or Anderson Impurity
#mubool - boolean switching between using a global chemical potential to optimize DMET # of electrons or not
#nproc - number of processors for calculation - careful, there is no check that this matches the pbs script
#periodic - boolean which states whether system is periodic or not and thus only need to solve for one impurity as they're all the same
#Maxitr - max number of DMET iterations
#tol - tolerance for difference in 1RDM during DMET cycle
print()
print('********************************************')
print(' INITIALIZING STATIC DMET CALCULATION ')
print('********************************************')
print()
self.mubool = mubool
self.Maxitr = Maxitr
self.tol = tol
self.nproc = nproc
#Check for input errors
self.check_for_error(Nsites, Nele, Nfrag, impindx, h_site, V_site,
hamtype, periodic)
#Begin by calculating initial mean-field Hamiltonian
print('Calculating initial mean-field 1RDM for total system')
if (hamtype == 0):
mf1RDM = hf.rhf_calc_hubbard(
Nele, h_site) #PING need to change this to general HF call
elif (hamtype == 1):
mf1RDM = hf.rhf_calc_hubbard(Nele, h_site)
#utils.printarray(mf1RDM)#msh
#Initialize the total system including the mf 1RDM and fragment information
print('Initialize fragment information')
self.tot_system = system_mod.system(Nsites, Nele, Nfrag, impindx,
h_site, V_site, hamtype, mf1RDM,
periodic)
NL = 4 NR = 3 Nsites = NL+NR+1 Nele = Nsites t = 0.4 Vg = 0.0 tleads = 1.0 Full = False delt = 0.001 Nstep = 5000 Nprint = 1 #Initital Static Calculation U = 0.0 Vbias = 0.0 h_site, V_site = make_hams.make_ham_single_imp_anderson_realspace( NL, NR, Vg, U, t, Vbias, tleads, Full ) mf1RDM = hartreefock.rhf_calc_hubbard( Nele, h_site ) #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 ) tdhf = tdhf.tdhf( Nsites, Nele, h_site, mf1RDM, delt, Nstep, Nprint ) tdhf.kernel()