def run_StandardDeviation(self):
block1 = GfImFreq(beta = 10, indices = range(2), n_points = 2)
block1.data[2,:,:] = np.array([[0,0],[0,0]])
block1.data[3,:,:] = np.array([[0,0],[0,0]])
block2 = GfImFreq(beta = 10, indices = range(2), n_points = 2)
block2.data[2,:,:] = np.array([[0,1],[2,3]])
block2.data[3,:,:] = np.array([[4,5],[6,complex(7,8)]])
g1 = BlockGf(name_list = ["up", "dn"], block_list = [block1, block2])
g2 = BlockGf(name_list = ["up", "dn"], block_list = [block2, block1])
stddev = StandardDeviation([g1, g2])
stddev.calc_quantity([2,4])
self.assertEqual(stddev.data_g["up"].data[3,1,1], complex(3.5, 4))
def run_Distance(self):
block1 = GfImFreq(beta = 10, indices = range(2), n_points = 2)
block1.data[2,:,:] = np.array([[0,0],[0,0]])
block1.data[3,:,:] = np.array([[0,0],[0,0]])
block2 = GfImFreq(beta = 10, indices = range(2), n_points = 2)
block2.data[2,:,:] = np.array([[0,1],[2,3]])
block2.data[3,:,:] = np.array([[4,5],[6,complex(7,8)]])
g1 = BlockGf(name_list = ["up", "dn"], block_list = [block1, block2])
g2 = BlockGf(name_list = ["up", "dn"], block_list = [block2, block1])
dist = Distance([g1, g2])
dist.calc_quantity([2,4])
for blockname, block in dist.data_g:
if blockname == "dn":
self.assertEqual(block.data[3,1,1], complex(-7, -8))
def run_ConvergenceAnalysis(self):
block1 = GfImFreq(beta = 10, indices = range(2), n_points = 2)
block1.data[2,:,:] = np.array([[0,0],[0,0]])
block1.data[3,:,:] = np.array([[0,0],[0,0]])
block2 = GfImFreq(beta = 10, indices = range(2), n_points = 2)
block2.data[2,:,:] = np.array([[0,1],[2,3]])
block2.data[3,:,:] = np.array([[4,5],[6,complex(7,8)]])
g1 = BlockGf(name_list = ["up", "dn"], block_list = [block1, block2])
g2 = BlockGf(name_list = ["up", "dn"], block_list = [block2, block1])
analysis = ConvergenceAnalysis(f_list = [g1, g2])
analysis.calc_standard_deviations()
g_dict = analysis.integrated_standard_deviations[1]
for blockname, block in g_dict.items():
if blockname == "up":
self.assertEqual(block[1,1], complex(2.5, 2))
analysis.calc_distances()
dist_list = analysis.integrated_distances
for g_dict in dist_list:
for blockname, block in g_dict.items():
if blockname == "up":
self.assertEqual(block[0,1], 3)
L = 10 # Number of Matsubara frequencies used in the Pade approximation
eta = 0.01 # Imaginary frequency shift
## Test Green's functions ##
# Two Lorentzians
def GLorentz(z):
return 0.7/(z-2.6+0.3*1j) + 0.3/(z+3.4+0.1*1j)
# Semicircle
def GSC(z):
return 2.0*(z + sqrt(1-z**2)*(log(1-z) - log(-1+z))/pi)
# A superposition of GLorentz(z) and GSC(z) with equal weights
def G(z):
return 0.5*GLorentz(z) + 0.5*GSC(z)
# Matsubara GF
gm = GfImFreq(indices = [0], beta = beta, name = "gm")
gm << Function(G)
gm.tail.zero()
gm.tail[1] = array([[1.0]])
# Analytic continuation of gm
g_pade = GfReFreq(indices = [0], window = (-5.995, 5.995), n_points = 1200, name = "g_pade")
g_pade.set_from_pade(gm, n_points = L, freq_offset = eta)
from pytriqs.archive import HDFArchive
R = HDFArchive('pade.output.h5','w')
R['g_pade'] = g_pade
###############################################################################
# High temperature seeds
# ----------------------
hot_beta = np.round(1 / np.arange(1 / 25, .2, 1.44e-3), 3)
gfsiw = []
wnli = []
for beta in hot_beta:
freq = 2 * int(beta * 3)
wnh = gf.matsubara_freq(beta, freq, 1 - freq)
wnli.append(wnh)
print(beta)
gfsiw.append(hilbert_trans(1j * wnh, w, differential_weight(w), Aw, 0))
plt.plot(wnh, gfsiw[-1].imag, 'o:')
plt.plot(wnh, gfsiw[-1].real, 'o:')
# triqs blocks
gfarr = GfImFreq(indices=[0], beta=beta, n_points=int(beta * 3))
G_iw = BlockGf(name_list=['asym_dw', 'asym_up', 'sym_dw', 'sym_up'],
block_list=(gfarr, gfarr, gfarr, gfarr), make_copies=True)
dlat.gf_sym_2_triqs_blockgf(gfsiw[-1], G_iw, u_int, tp)
with HDFArchive('DIMER_PM_met_B{}_tp0.3.h5'.format(beta), 'a') as dest:
dest['/U{}/it000/G_iw'.format(u_int)] = G_iw
# block_names = ['sym_up', 'sym_dw', 'asym_up', 'asym_dw']
# gref = np.squeeze([G_iw[name].data for name in block_names])
# plt.plot(wnh, gref.T.real)
# plt.plot(wnh, gref.T.imag)
from pytriqs.archive import HDFArchive
from pytriqs.gf.local import GfImFreq
# Define a Green function
G = GfImFreq ( indices = [1], beta = 10, n_points = 1000)
# Opens the file myfile.h5, in read/write mode
R = HDFArchive('myfile.h5', 'w')
# Store the object G under the name 'g1' and mu
R['g1'] = G
R['mu'] = 1.29
del R # closing the files (optional : file is closed when the R reference is deleted)
# Import the Green's functions
from pytriqs.gf.local import GfImFreq, iOmega_n, inverse
# Create the Matsubara-frequency Green's function and initialize it
g = GfImFreq(indices=[1], beta=50, n_points=1000, name="imp")
g <<= inverse(iOmega_n + 0.5)
import pytriqs.utility.mpi as mpi
mpi.bcast(g)
#Block
from pytriqs.gf.local import *
g1 = GfImFreq(indices=['eg1', 'eg2'], beta=50, n_points=1000, name="egBlock")
g2 = GfImFreq(indices=['t2g1', 't2g2', 't2g3'],
beta=50,
n_points=1000,
name="t2gBlock")
G = BlockGf(name_list=('eg', 't2g'), block_list=(g1, g2), make_copies=False)
mpi.bcast(G)
#imtime
from pytriqs.gf.local import *
# A Green's function on the Matsubara axis set to a semicircular
gw = GfImFreq(indices=[1], beta=50)
gw <<= SemiCircular(half_bandwidth=1)
# Create an imaginary-time Green's function and plot it
from pytriqs.gf.local import GfImFreq, SemiCircular g = GfImFreq(indices=['eg1', 'eg2'], beta=50, n_points=1000, name="egBlock") g['eg1', 'eg1'] = SemiCircular(half_bandwidth=1) g['eg2', 'eg2'] = SemiCircular(half_bandwidth=2) from pytriqs.plot.mpl_interface import oplot, plt oplot(g, '-o', x_window=(0, 10)) plt.ylim(-2, 1)
# Import the Green's functions
from pytriqs.gf.local import GfImFreq, iOmega_n, inverse
# Create the Matsubara-frequency Green's function and initialize it
g = GfImFreq(indices=[1], beta=50, n_points=1000, name="$G_\mathrm{imp}$")
g << inverse(iOmega_n + 0.5)
from pytriqs.plot.mpl_interface import oplot
oplot(g, '-o', x_window=(0, 10))
def GLorentz(z):
return 0.7 / (z - 2.6 + 0.3 * 1j) + 0.3 / (z + 3.4 + 0.1 * 1j)
# Semicircle
def GSC(z):
return 2.0 * (z + sqrt(1 - z**2) * (log(1 - z) - log(-1 + z)) / pi)
# A superposition of GLorentz(z) and GSC(z) with equal weights
def G(z):
return 0.5 * GLorentz(z) + 0.5 * GSC(z)
# Matsubara GF
gm = GfImFreq(indices=[0], beta=beta, name="gm")
gm << Function(G)
gm.tail.zero()
gm.tail[1] = array([[1.0]])
# Analytic continuation of gm
g_pade = GfReFreq(indices=[0],
window=(-5.995, 5.995),
n_points=1200,
name="g_pade")
g_pade.set_from_pade(gm, n_points=L, freq_offset=eta)
from pytriqs.archive import HDFArchive
R = HDFArchive('pade.output.h5', 'w')
R['g_pade'] = g_pade
from pytriqs.plot.mpl_interface import oplot
from pytriqs.gf.local import GfImFreq, Omega, inverse
g = GfImFreq(indices = [0], beta = 300, n_points = 1000, name = "g")
g << inverse( Omega + 0.5 )
# the data we want to fit...
# The green function for omega \in [0,0.2]
X,Y = g.x_data_view (x_window = (0,0.2), flatten_y = True )
from pytriqs.fit import Fit, linear, quadratic
fitl = Fit ( X,Y.imag, linear )
fitq = Fit ( X,Y.imag, quadratic )
oplot (g, '-o', x_window = (0,5) )
oplot (fitl , '-x', x_window = (0,0.5) )
oplot (fitq , '-x', x_window = (0,1) )
# a bit more complex, we want to fit with a one fermion level ....
# Cf the definition of linear and quadratic in the lib
one_fermion_level = lambda X, a,b : 1/(a * X *1j + b), r"${1}/(%f x + %f)$" , (1,1)
fit1 = Fit ( X,Y, one_fermion_level )
oplot (fit1 , '-x', x_window = (0,3) )
from pytriqs.plot.mpl_interface import oplot
from pytriqs.gf.local import GfImFreq, Omega, inverse
g = GfImFreq(indices=[0], beta=300, n_points=1000, name="g")
g <<= inverse(Omega + 0.5)
# the data we want to fit...
# The green function for omega \in [0,0.2]
X, Y = g.x_data_view(x_window=(0, 0.2), flatten_y=True)
from pytriqs.fit import Fit, linear, quadratic
fitl = Fit(X, Y.imag, linear)
fitq = Fit(X, Y.imag, quadratic)
oplot(g, '-o', x_window=(0, 5))
oplot(fitl, '-x', x_window=(0, 0.5))
oplot(fitq, '-x', x_window=(0, 1))
# a bit more complex, we want to fit with a one fermion level ....
# Cf the definition of linear and quadratic in the lib
one_fermion_level = lambda X, a, b: 1 / (a * X * 1j + b
), r"${1}/(%f x + %f)$", (1, 1)
fit1 = Fit(X, Y, one_fermion_level)
oplot(fit1, '-x', x_window=(0, 3))
# Import the Green's functions from pytriqs.gf.local import GfImFreq, iOmega_n, inverse # Create the Matsubara-frequency Green's function and initialize it g = GfImFreq(indices = [1], beta = 50, n_points = 1000, name = "imp") g <<= inverse( iOmega_n + 0.5 ) from pytriqs.plot.mpl_interface import oplot oplot(g, '-o', x_window = (0,10))
(0, -1): [[t]],
(1, 1): [[tp]],
(-1, -1): [[tp]],
(1, -1): [[tp]],
(-1, 1): [[tp]]
}
L = TBLattice(units=[(1, 0, 0), (0, 1, 0)], hopping=hop)
SL = TBSuperLattice(tb_lattice=L, super_lattice_units=[(2, 0), (0, 2)])
# SumK function that will perform the sum over the BZ
SK = SumkDiscreteFromLattice(lattice=SL, n_points=8, method="Riemann")
# Defines G and Sigma with a block structure compatible with the SumK function
G = BlockGf(name_block_generator=[(s,
GfImFreq(indices=SK.GFBlocIndices,
mesh=S.G.mesh))
for s in ['up', 'down']],
make_copies=False)
Sigma = G.copy()
# Init Sigma
for n, B in S.Sigma:
B <<= 2.0
S.symm_to_real(gf_in=S.Sigma, gf_out=Sigma) # Embedding
# Computes sum over BZ and returns density
dens = (SK(mu=Chemical_potential, Sigma=Sigma, field=None,
result=G).total_density() / 4)
mpi.report("Total density = %.3f" % dens)
from pytriqs.lattice.tight_binding import *
from pytriqs.dos import HilbertTransform
from pytriqs.gf.local import GfImFreq
# Define a DOS (here on a square lattice)
BL = BravaisLattice(Units = [(1,0,0) , (0,1,0) ], orbital_positions= {"" : (0,0,0)} )
t = -1.00 # First neighbour Hopping
tp = 0.0*t # Second neighbour Hopping
hop= { (1,0) : [[ t]],
(-1,0) : [[ t]],
(0,1) : [[ t]],
(0,-1) : [[ t]],
(1,1) : [[ tp]],
(-1,-1): [[ tp]],
(1,-1) : [[ tp]],
(-1,1) : [[ tp]]}
TB = TightBinding (BL, hop)
d = dos(TB, n_kpts= 500, n_eps = 101, name = 'dos')[0]
#define a Hilbert transform
H = HilbertTransform(d)
#fill a Green function
G = GfImFreq(indices = ['up','down'], beta = 20)
Sigma0 = GfImFreq(indices = ['up','down'], beta = 20); Sigma0.zero()
G <<= H(Sigma = Sigma0,mu=0.)
