###############################################################################
#
# hubbardI: A TRIQS based hubbardI solver
#
# Copyright (c) 2019-2020 Malte Schueler
#
# hubbardI is free software: you can redistribute it and/or modify it under the
# terms of the GNU General Public License as published by the Free Software
# Foundation, either version 3 of the License, or (at your option) any later
# version.
#
# hubbardI is distributed in the hope that it will be useful, but WITHOUT ANY
# WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS
# FOR A PARTICULAR PURPOSE. See the GNU General Public License for more
# details.
#
# You should have received a copy of the GNU General Public License along with
# hubbardI. If not, see <http://www.gnu.org/licenses/>.
#
##############################################################################
from pytriqs.gf import *
from pytriqs.atom_diag import *
from itertools import *
import numpy as np
from pytriqs.operators import Operator, c, c_dag, n
[docs]class Solver():
"""Class providing initialization and solve function. Contains all relevant Greensfunctions and self energy."""
[docs] def __init__(self, beta, gf_struct, n_iw=1025, n_tau=10001, n_l=30, n_w=500,w_min=-15,w_max=15,idelta=0.01):
"""
Initialise the solver.
Parameters
----------
beta : scalar
Inverse temperature.
gf_struct : list of pairs [ (str,[int,...]), ...]
Structure of the Green's functions. It must be a
list of pairs, each containing the name of the
Green's function block as a string and a list of integer
indices.
For example: ``[ ('up', [0, 1, 2]), ('down', [0, 1, 2]) ]``.
n_iw : integer, optional
Number of Matsubara frequencies used for the Green's functions.
n_tau : integer, optional
Number of imaginary time points used for the Green's functions.
n_l : integer, optional
Number of legendre polynomials used for the Green's functions.
n_w : integer, optional
Number of real frequency points used for the Green's functions.
w_min : integer, optional
Lower limit of the range of real frequencies
w_max : integer, optional
Upper limit of the range of real frequencies
idelta : float, optional
Broadening of Green's function on real frequencies
"""
if isinstance(gf_struct,dict):
print "WARNING: gf_struct should be a list of pairs [ (str,[int,...]), ...], not a dict"
gf_struct = [ [k, v] for k, v in gf_struct.iteritems() ]
g_w_list = []
g_iw_list = []
g_tau_list = []
g_l_list = []
name_list = [block for block, ind in gf_struct]
for block, ind in gf_struct:
g_w_list.append(GfReFreq(indices = ind, window = (w_min, w_max), n_points = n_w))
g_iw_list.append(GfImFreq(indices = ind, beta = beta, n_points = n_iw))
g_tau_list.append(GfImTime(indices = ind, beta = beta, n_points = n_tau))
g_l_list.append(GfLegendre(indices = ind, beta = beta, n_points = n_l))
self.G0_w = BlockGf(name_list = name_list, block_list = g_w_list)
self.G0_iw = BlockGf(name_list = name_list, block_list = g_iw_list)
self.G_tau = BlockGf(name_list = name_list, block_list = g_tau_list)
self.G_l = BlockGf(name_list = name_list, block_list = g_l_list)
self.Sigma_iw = self.G0_iw.copy()
self.Sigma_iw.zero()
self.G_iw = self.G0_iw.copy()
self.G_iw.zero()
self.Sigma_w = self.G0_w.copy()
self.Sigma_w.zero()
self.G_w = self.G0_w.copy()
self.G_w.zero()
self.gf_struct = gf_struct
self.n_iw = n_iw
self.n_tau = n_tau
self.n_l = n_l
self.beta = beta
self.n_w = n_w
self.w_min = w_min
self.w_max = w_max
self.idelta = idelta
self.fops = []
for block, ind in gf_struct:
for ii in ind:
self.fops.append((block,ii))
self.eal = dict()
for block, ind in self.gf_struct:
self.eal[block]= np.zeros((len(ind),len(ind)))
[docs] def solve(self, **params_kw):
"""
Solve the impurity problem: calculate G(iw) and Sigma(iw)
Parameters
----------
params_kw : dict {'param':value} that is passed to the core solver.
Only required parameter is
* `h_int` (:ref:`Operator object <triqslibs:operators>`): the local Hamiltonian of the impurity problem to be solved,
Other parameters are
* `calc_gtau` (bool): calculate G(tau)
* `calc_gw` (bool): calculate G(w) and Sigma(w)
* `calc_gl` (bool): calculate G(legendre)
* `calc_dm` (bool): calculate density matrix
"""
h_int = params_kw['h_int']
try:
calc_gtau = params_kw['calc_gtau']
except KeyError:
calc_gtau = False
try:
calc_gw = params_kw['calc_gw']
except KeyError:
calc_gw = False
try:
calc_gl = params_kw['calc_gl']
except KeyError:
calc_gl = False
try:
calc_dm = params_kw['calc_dm']
except KeyError:
calc_dm = False
Delta_iw = 0*self.G0_iw
Delta_iw << iOmega_n
Delta_iw -= inverse(self.G0_iw)
for block, ind in self.gf_struct:
a = Delta_iw[block].fit_tail()
self.eal[block] = a[0][0]
G0_iw_F = 0*self.G_iw
if calc_gw:
G0_w_F = 0*self.G_w
G0_iw_F << iOmega_n
if calc_gw:
G0_w_F << Omega
for block, ind in self.gf_struct:
G0_iw_F[block] -= self.eal[block]
if calc_gw:
G0_w_F[block] -= self.eal[block]
G0_iw_F = inverse(G0_iw_F)
if calc_gw:
G0_w_F = inverse(G0_w_F)
H_loc = 1.0*h_int
for block, ind in self.gf_struct:
for ii,ii_ind in enumerate(ind):
for jj,jj_ind in enumerate(ind):
H_loc += self.eal[block][ii,jj]*c_dag(block,ii_ind)*c(block,jj_ind)
self.ad = AtomDiag(H_loc, self.fops)
self.G_iw = atomic_g_iw(self.ad, self.beta, self.gf_struct, self.n_iw )
if calc_gw:
self.G_w = atomic_g_w(self.ad, self.beta, self.gf_struct, (self.w_min,self.w_max), self.n_w, self.idelta)
if calc_gtau:
self.G_tau = atomic_g_tau(self.ad, self.beta, self.gf_struct, self.n_tau )
if calc_gl:
self.G_l = atomic_g_l(self.ad, self.beta, self.gf_struct, self.n_l )
if calc_dm:
self.dm = atomic_density_matrix(self.ad, self.beta)
self.Sigma_iw = inverse(G0_iw_F) - inverse(self.G_iw)
if calc_gw:
self.Sigma_w = inverse(G0_w_F) - inverse(self.G_w)
def __reduce_to_dict__(self):
return {'G0_w': self.G0_w, 'G0_iw': self.G0_iw,'G_tau': self.G_tau,
'G_l': self.G_l, 'Sigma_iw': self.Sigma_iw, 'G_iw': self.G_iw,
'Sigma_w': self.Sigma_w, 'G_w': self.G_w,
'gf_struct': self.gf_struct, 'n_iw': self.n_iw, 'n_w': self.n_w,
'n_tau': self.n_tau, 'n_l': self.n_l,'beta': self.beta,
'w_min': self.w_min,'w_max': self.w_max,'ad':self.ad,
'idelta': self.idelta,'fops': self.fops,'eal':self.eal}
@classmethod
def __factory_from_dict__(cls,name,D) :
instance = cls(D['beta'], D['gf_struct'], D['n_iw'], D['n_tau'],
D['n_l'], D['n_w'], D['w_min'], D['w_max'], D['idelta'])
instance.G0_w = D['G0_w']
instance.G0_iw = D['G0_iw']
instance.G_tau = D['G_tau']
instance.G_l = D['G_l']
instance.Sigma_iw = D['Sigma_iw']
instance.G_iw = D['G_iw']
instance.Sigma_w = D['Sigma_w']
instance.G_w = D['G_w']
instance.gf_struct = D['gf_struct']
instance.fops = D['fops']
instance.eal = D['eal']
instance.ad = D['ad']
return instance
# registering my class
from pytriqs.archive.hdf_archive_schemes import register_class
register_class (Solver)