def print_data(self, current_time):
fmt_str = '%20.8e'
######## CALCULATE OBSERVABLES OF INTEREST #######
#Calculate 1RDM
corr1RDM = fci_mod.get_corr1RDM(self.CIcoeffs, self.Nsites, self.Nelec)
#Calculate total energy
Etot = fci_mod.get_FCI_E(self.h_site, self.V_site,
self.Ecore, self.CIcoeffs, self.Nsites,
int(self.Nelec / 2), int(self.Nelec / 2))
#Calculate total number of electrons (used as convergence check for time-step)
Nele = np.real(np.sum(np.diag(corr1RDM)))
######## PRINT OUT EVERYTHING #######
#Print correlated density in the site basis
cnt = 0
corrdens = np.real(np.diag(corr1RDM))
corrdens = np.insert(corrdens, 0, current_time)
np.savetxt(self.file_corrdens, corrdens.reshape(1, corrdens.shape[0]),
fmt_str)
self.file_corrdens.flush()
#Print output data
output = np.zeros(3)
output[0] = current_time
output[1] = Etot
output[2] = Nele
np.savetxt(self.file_output, output.reshape(1, output.shape[0]),
fmt_str)
self.file_output.flush()
def print_data(current_time, CIcoeffs, mf1RDM, Nimp, file_corrdens,
file_mfdens):
fmt_str = '%20.8e'
corrdens = np.copy(
np.real(np.diag(fci_mod.get_corr1RDM(CIcoeffs, 2 * Nimp,
(Nimp, Nimp)))))
corrdens = np.insert(corrdens, 0, current_time)
np.savetxt(file_corrdens, corrdens.reshape(1, corrdens.shape[0]), fmt_str)
mfdens = np.copy(np.real(np.diag(mf1RDM)))
mfdens = np.insert(mfdens, 0, current_time)
np.savetxt(file_mfdens, mfdens.reshape(1, mfdens.shape[0]), fmt_str)
def get_corr1RDM(self):
#Subroutine to get the FCI 1RDM
self.corr1RDM = fci_mod.get_corr1RDM(self.CIcoeffs, 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 = 1
#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)
mf1RDM = fci_mod.get_corr1RDM(CIcoeffs, 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)
tdhf = tdhf.tdhf(Nsites, Nele, h_site, mf1RDM, delt, Nstep, Nprint)
tdhf.kernel()