def averageGreen(delta0, mu0, w, SelfEnergy, parms, Nd, Ntot, tuneup, extra):
BETA = float(parms["BETA"]);
N_LAYERS = int(parms['N_LAYERS']); FLAVORS = int(parms['FLAVORS']); SPINS = int(parms['SPINS']);
rot_mat = extra['rot_mat'];
# calculate intersite Coulomb energy here
Vc = zeros(N_LAYERS, dtype = 'f8');
# convert self energy to the C++ form
SelfEnergy_rot = array([functions.irotate(SelfEnergy[s], extra['rot_mat']) for s in range(SPINS)]);
SE = [array([s.flatten() for s in SelfEnergy_rot[n]]) for n in range(SPINS)];
v_delta = empty(0, 'f8');
v_nd = empty(0, 'f8');
ddelta = 0.; delta_step = 1.;
dmu = 0.; mu_step = 5;
tol = 0.005;
# Delta loop
while True:
delta = delta0 + ddelta;
v_mu = empty(0, 'f8');
v_n = empty(0, 'f8');
# mu loop
while True:
mu = mu0 + dmu;
Gavg = average_green.integrate(w, delta, mu, SE, parms, extra);
Gavg_diag = array([Gavg[0, :, i, i] for i in range(int(parms['NORB']))]).T;
nf = getDensity(Gavg_diag, parms);
my_ntot = 2*sum(nf); # factor of 2 due to spin
if tuneup: print " adjust mu: " + str(mu) + " " + str(dmu) + " " + str(my_ntot);
if Ntot < 0 or abs(Ntot - my_ntot) < tol or not tuneup: break;
v_mu = r_[v_mu, dmu];
v_n = r_[v_n, my_ntot];
if v_n.min() < Ntot and v_n.max() > Ntot: dmu = interp_root(v_mu, v_n, Ntot);
else: dmu += (1. if my_ntot < Ntot else -1.)*mu_step;
my_nd = 2*sum(nf[:N_LAYERS*FLAVORS]);
if tuneup: print "adjust double counting: " + str(delta) + " " + str(ddelta) + " " + str(my_nd) + " " + str(my_nd/N_LAYERS);
if Nd < 0 or abs(Nd - my_nd) < tol or not tuneup: break;
v_delta = r_[v_delta, ddelta];
v_nd = r_[v_nd, my_nd];
if v_nd.min() < Nd and v_nd.max() > Nd: ddelta = interp_root(v_delta, v_nd, Nd);
else: ddelta += (1. if my_nd < Nd else -1.)*delta_step;
Gavg = array([functions.rotate_all(Gavg[s], rot_mat) for s in range(SPINS)]);
return Gavg, delta, mu, Vc;
from int_2dhopping import *
from numpy import *
from share_fun import grule
from functions import rotate_all
nflavors = 3
nbin = 500
emin = -6.
emax = 6.
broadening = 0.05
mu = 0.
double_counting = 0. # unused in models containing only correlated orbitals
magnetic_field = 0.0
numk = 100
bp, wf = grule(numk) # the Gaussian points and weights
w = linspace(emin, emax, nbin) + 1j*broadening
self_energy = zeros((nbin, 1, nflavors, nflavors), dtype = complex)
self_energy = array([s.flatten() for s in self_energy], dtype = complex)
tight_binding_parameters = array([1.,0.3])
Gavg = calc_Gavg(w, double_counting, mu, self_energy, tight_binding_parameters,
magnetic_field, bp, wf, 0).reshape(nbin, nflavors, nflavors)
G = rotate_all(Gavg, [matrix(eye(nflavors))])
dos = -1/pi*G.imag
savetxt('dos_tight_binding.out', c_[w.real, dos], fmt='%.6f')
SelfEnergy_rot = array([irotate(SelfEnergy[s], rot_mat)
for s in range(SPINS)])
SE = array([array([s.flatten() for s in SelfEnergy_rot[n]])
for n in range(SPINS)])
# prepare the parameter dict
parms = {
'H' : magnetic_field,
'N_LAYERS' : N_LAYERS,
'FLAVORS' : FLAVORS,
'SPINS' : SPINS,
'NORB' : NORB,
'INTEGRATE_MOD' : 'int_donly_tilted_3bands',
'np' : num_processes,
}
extra = {
'HR' : HR,
'R' : R,
'GaussianData' : grule(numk),
}
# calculate the k-integral
Gavg = average_green.integrate(w+1j*broadening, double_counting, mu, SE,
parms, extra, parallel)
Gavg = array([rotate_all(Gavg[s], rot_mat, need_extra = True) for s in range(SPINS)])
dos = -1/pi*Gavg[0].imag
savetxt('dos_dft_mlwf.mpi', c_[w, dos], fmt='%.6f')
def averageGreen(delta0, mu0, w, SelfEnergy, parms, Nd, Ntot, tuneup, extra):
N_LAYERS = int(parms['N_LAYERS'])
FLAVORS = int(parms['FLAVORS'])
SPINS = int(parms['SPINS'])
rot_mat = extra['rot_mat']
parallel = int(parms.get('KINT_PARALLEL', 2))
# calculate intersite Coulomb energy here
Vc = zeros(N_LAYERS, dtype=float)
# convert self energy to the C++ form
SelfEnergy_rot = array([irotate(SelfEnergy[s], rot_mat)
for s in range(SPINS)])
SE = array([array([s.flatten() for s in SelfEnergy_rot[n]])
for n in range(SPINS)])
v_delta = array([])
ddelta = 0.
delta_step = 1.
v_nd = array([])
dmu = 0.
mu_step = 0.5
tol = 0.003
firsttime = True
initial_Gasymp = extra['G_asymp_coefs'] if 'G_asymp_coefs' in extra.keys()\
else None
starting_error = 0.
# Delta loop
while True:
delta = delta0 + ddelta
if initial_Gasymp is not None:
extra['G_asymp_coefs'][:N_LAYERS*FLAVORS] = initial_Gasymp[:N_LAYERS*FLAVORS] - ddelta
v_mu = array([])
v_n = array([])
# mu loop
while True:
mu = mu0 + dmu
if initial_Gasymp is not None:
extra['G_asymp_coefs'] = initial_Gasymp - dmu
Gavg = integrate(w, delta, mu, SE, parms, extra, parallel)
Gavg_diag = array([[diag(Gavg[s, n]) for n in range(size(Gavg,1))]
for s in range(SPINS)])
nf = getDensityFromGmat(Gavg_diag, float(parms['BETA']), extra)
my_ntot = sum(nf) if SPINS == 2 else 2*sum(nf)
print " adjust mu: %.5f %.5f %.5f"%(mu, dmu, my_ntot)
if firsttime:
starting_error = abs(Ntot - my_ntot)/N_LAYERS
Gavg0 = Gavg.copy()
firsttime = False
if Ntot < 0 or abs(Ntot - my_ntot)/N_LAYERS < tol or not tuneup:
break
v_mu = r_[v_mu, dmu]
v_n = r_[v_n, my_ntot]
if v_n.min() < Ntot and v_n.max() > Ntot:
dmu = interp_root(v_mu, v_n, Ntot)
else:
dmu += (1. if my_ntot < Ntot else -1.)*mu_step
my_nd = sum(nf[:, :N_LAYERS*FLAVORS])
if tuneup:
print ('adjust double counting: %.5f %.5f '
'%.5f %.5f')%(delta, ddelta, my_nd, my_nd/N_LAYERS)
if Nd < 0 or abs(Nd - my_nd)/N_LAYERS < tol or not tuneup:
break
v_delta = r_[v_delta, ddelta]
v_nd = r_[v_nd, my_nd]
if v_nd.min() < Nd and v_nd.max() > Nd:
ddelta = interp_root(v_delta, v_nd, Nd)
else:
ddelta += (1. if my_nd < Nd else -1.)*delta_step
# adjusted Gavg with mu_new = mu_0 + N*dmu and
# delta_new = delta_0 + N*ddelta;
N = float(parms.get('TUNEUP_FACTOR', 1))
if N != 1. and (ddelta != 0. or dmu != 0.) and starting_error < 50*tol:
mu = mu0 + N*dmu
delta = delta0 + N*ddelta
Gavg = integrate(w, delta, mu, SE, parms, extra, parallel)
print ('TUNEUP_FACTOR = %d final adjustment: mu = %.4f, dmu = %.4f, '
'delta = %.4f, ddelta = %.4f')%(N, mu, N*dmu, delta, N*ddelta)
Gavg = array([rotate_all(Gavg[s], rot_mat) for s in range(SPINS)])
Gavg0 = array([rotate_all(Gavg0[s], rot_mat, need_extra = True)
for s in range(SPINS)])
if initial_Gasymp is not None:
extra['G_asymp_coefs'] = initial_Gasymp
return Gavg, Gavg0, delta, mu, Vc
