def constr_Sigma_ME(self, Filename, Beta, N_om, orb=0):
"""Uses Data from files to construct a GF object on the real axis."""
#first get the mesh out of one of the files:
if (len(self.GFStruct_Solver[orb][0][1]) == 1):
Fname = Filename + '_' + self.GFStruct_Solver[orb][0][0] + '.dat'
else:
Fname = Filename + '_' + self.GFStruct_Solver[orb][0][
0] + '/' + str(self.GFStruct_Solver[orb][0][1][0]) + '_' + str(
self.GFStruct_Solver[orb][0][1][0]) + '.dat'
R = Read_Fortran_File(Fname)
mesh = numpy.zeros([N_om], numpy.float_)
try:
for i in xrange(N_om):
mesh[i] = R.next()
sk = R.next()
sk = R.next()
except StopIteration: # a more explicit error if the file is corrupted.
raise "SumK_LDA.read_Sigma_ME : reading file failed!"
R.close()
# now initialize the GF with the mesh
a_list = [a for a, al in self.GFStruct_Solver[orb]]
glist = lambda: [
GFBloc_ReFreq(Indices=al, Beta=Beta, MeshArray=mesh)
for a, al in self.GFStruct_Solver[orb]
]
SigmaME = GF(NameList=a_list, BlockList=glist(), Copy=False)
SigmaME.load(Filename)
SigmaME.Note = 'ReFreq' # This is important for the put_Sigma routine!!!
return SigmaME
def __init__(self,Beta,GFstruct,**param):
self.Beta = float(Beta)
Parameters.check_no_parameters_not_in_union_of_dicts (param,self.Required, self.Optional)
#DataTestTools.EnsureAllParametersMakeSense(self,param)
if 'Nmsb' not in param : param['Nmsb'] = 1025
if 'Nspin' not in param : param['Nspin'] = 2
Solver_Base.__init__(self,GFstruct,param)
# construct Greens functions:
self.a_list = [a for a,al in self.GFStruct]
glist = lambda : [ GFBloc_ImFreq(Indices = al, Beta = self.Beta, NFreqMatsubara = self.Nmsb) for a,al in self.GFStruct]
self.G = GF(NameList = self.a_list, BlockList = glist(),Copy=False)
self.G_Old = self.G.copy()
self.G0 = self.G.copy()
self.Sigma = self.G.copy()
self.Sigma_Old = self.G.copy()
M = [x for x in self.G.mesh]
self.zmsb = numpy.array([x for x in M],numpy.complex_)
# for the tails:
self.tailtempl={}
for sig,g in self.G:
self.tailtempl[sig] = copy.deepcopy(g._tail)
for i in range(11): self.tailtempl[sig][i].array[:] *= 0.0
self.Name=''
# effective atomic levels:
if self.UseSpinOrbit: self.NSpin=2
self.ealmat = numpy.zeros([self.Nlm*self.Nspin,self.Nlm*self.Nspin],numpy.complex_)
def GF_realomega(self,ommin,ommax,N_om,broadening=0.01):
"""Calculates the GF and spectral function on the real axis."""
delta_om = (ommax-ommin)/(1.0*(N_om-1))
omega = numpy.zeros([N_om],numpy.complex_)
Mesh = numpy.zeros([N_om],numpy.float_)
for i in range(N_om):
omega[i] = ommin + delta_om * i + 1j * broadening
Mesh[i] = ommin + delta_om * i
temp = 1.0/self.Beta
gf,tail,self.atocc,self.atmag = gf_hi_fullu(e0f=self.ealmat, ur=self.ur, umn=self.umn, ujmn=self.ujmn,
zmsb=omega, nmom=self.Nmoments, ns=self.Nspin, temp=temp, verbosity = self.Verbosity)
for sig in self.a_list:
for i in range(11): self.tailtempl[sig][i].array[:] *= 0.0
# transfer the data to the GF class:
if (self.UseSpinOrbit):
nlmtot = self.Nlm*2 # only one block in this case!
else:
nlmtot = self.Nlm
M={}
isp=-1
for a,al in self.GFStruct:
isp+=1
#M[a] = gf[isp*self.Nlm:(isp+1)*self.Nlm,isp*self.Nlm:(isp+1)*self.Nlm,:]
M[a] = gf[isp*nlmtot:(isp+1)*nlmtot,isp*nlmtot:(isp+1)*nlmtot,:]
for i in range(min(self.Nmoments,10)):
self.tailtempl[a][i+1].array[:] = tail[i][isp*nlmtot:(isp+1)*nlmtot,isp*nlmtot:(isp+1)*nlmtot]
glist = lambda : [ GFBloc_ReFreq(Indices = al, Beta = self.Beta, MeshArray = Mesh, Data=M[a], Tail=self.tailtempl[a])
for a,al in self.GFStruct] # Indices for the upfolded G
self.G = GF(NameList = self.a_list, BlockList = glist(),Copy=False)
# Self energy:
self.G0 = self.G.copy()
self.Sigma = self.G.copy()
self.G0 <<= GF_Initializers.A_Omega_Plus_B(A=1,B=1j*broadening)
M = [ self.ealmat[isp*nlmtot:(isp+1)*nlmtot,isp*nlmtot:(isp+1)*nlmtot] for isp in range((2*self.Nlm)/nlmtot) ]
self.G0 -= M
self.Sigma <<= self.G0 - inverse(self.G)
self.Sigma.Note='ReFreq' # This is important for the put_Sigma routine!!!
def partial_charges(self):
"""Calculates the orbitally-resolved density matrix for all the orbitals considered in the input.
The theta-projectors are used, hence case.parproj data is necessary"""
#thingstoread = ['Dens_Mat_below','N_parproj','Proj_Mat_pc','rotmat_all']
#retval = self.read_input_from_HDF(SubGrp=self.ParProjdata,thingstoread=thingstoread)
retval = self.read_ParProj_input_from_HDF()
if not retval: return retval
if self.symm_op:
self.Symm_par = Symmetry(self.HDFfile, subgroup=self.Symmpardata)
# Density matrix in the window
bln = self.blocnames[self.SO]
ntoi = self.names_to_ind[self.SO]
self.Dens_Mat_window = [[
numpy.zeros([self.shells[ish][3], self.shells[ish][3]],
numpy.complex_) for ish in range(self.N_shells)
] for isp in range(len(bln))] # init the density matrix
mu = self.Chemical_Potential
GFStruct_proj = [[(al, range(self.shells[i][3])) for al in bln]
for i in xrange(self.N_shells)]
if hasattr(self, "Sigmaimp"):
Gproj = [
GF(Name_Block_Generator=[
(a, GFBloc_ImFreq(Indices=al, Mesh=self.Sigmaimp[0].mesh))
for a, al in GFStruct_proj[ish]
],
Copy=False) for ish in xrange(self.N_shells)
]
else:
Gproj = [
GF(Name_Block_Generator=[(a, GFBloc_ImFreq(Indices=al,
Beta=40))
for a, al in GFStruct_proj[ish]],
Copy=False) for ish in xrange(self.N_shells)
]
for ish in xrange(self.N_shells):
Gproj[ish].zero()
ikarray = numpy.array(range(self.Nk))
#print MPI.rank, MPI.slice_array(ikarray)
#print "K-Sum starts on node",MPI.rank," at ",datetime.now()
for ik in MPI.slice_array(ikarray):
#print MPI.rank, ik, datetime.now()
S = self.latticeGF_Matsubara(ik=ik, mu=mu)
S *= self.BZ_weights[ik]
for ish in xrange(self.N_shells):
tmp = Gproj[ish].copy()
for ir in xrange(self.N_parproj[ish]):
for sig, gf in tmp:
tmp[sig] <<= self.downfold_pc(ik, ir, ish, sig, S[sig],
gf)
Gproj[ish] += tmp
#print "K-Sum done on node",MPI.rank," at ",datetime.now()
#collect data from MPI:
for ish in xrange(self.N_shells):
Gproj[ish] <<= MPI.all_reduce(MPI.world, Gproj[ish],
lambda x, y: x + y)
MPI.barrier()
#print "Data collected on node",MPI.rank," at ",datetime.now()
# Symmetrisation:
if (self.symm_op != 0): Gproj = self.Symm_par.symmetrise(Gproj)
#print "Symmetrisation done on node",MPI.rank," at ",datetime.now()
for ish in xrange(self.N_shells):
# Rotation to local:
if (self.use_rotations):
for sig, gf in Gproj[ish]:
Gproj[ish][sig] <<= self.rotloc_all(ish,
gf,
direction='toLocal')
isp = 0
for sig, gf in Gproj[ish]: #dmg.append(Gproj[ish].density()[sig])
self.Dens_Mat_window[isp][ish] = Gproj[ish].density()[sig]
isp += 1
# add Density matrices to get the total:
Dens_Mat = [[
self.Dens_Mat_below[ntoi[bln[isp]]][ish] +
self.Dens_Mat_window[isp][ish] for ish in range(self.N_shells)
] for isp in range(len(bln))]
return Dens_Mat
def spaghettis(self,
broadening,
shift=0.0,
plotrange=None,
ishell=None,
invertAkw=False,
Fermisurface=False):
""" Calculates the correlated band structure with a real-frequency self energy.
ATTENTION: Many things from the original input file are are overwritten!!!"""
assert hasattr(self, "Sigmaimp"), "Set Sigma First!!"
thingstoread = [
'Nk', 'N_Orbitals', 'Proj_Mat', 'Hopping', 'N_parproj',
'Proj_Mat_pc'
]
retval = self.read_input_from_HDF(SubGrp=self.Bandsdata,
thingstoread=thingstoread)
if not retval: return retval
if Fermisurface: ishell = None
# print hamiltonian for checks:
if ((self.SP == 1) and (self.SO == 0)):
f1 = open('hamup.dat', 'w')
f2 = open('hamdn.dat', 'w')
for ik in xrange(self.Nk):
for i in xrange(self.N_Orbitals[ik][0]):
f1.write('%s %s\n' %
(ik, self.Hopping[ik][0][i, i].real))
for i in xrange(self.N_Orbitals[ik][1]):
f2.write('%s %s\n' %
(ik, self.Hopping[ik][1][i, i].real))
f1.write('\n')
f2.write('\n')
f1.close()
f2.close()
else:
f = open('ham.dat', 'w')
for ik in xrange(self.Nk):
for i in xrange(self.N_Orbitals[ik][0]):
f.write('%s %s\n' %
(ik, self.Hopping[ik][0][i, i].real))
f.write('\n')
f.close()
#=========================================
# calculate A(k,w):
mu = self.Chemical_Potential
bln = self.blocnames[self.SO]
# init DOS:
M = [x for x in self.Sigmaimp[0].mesh]
N_om = len(M)
if plotrange is None:
omminplot = M[0] - 0.001
ommaxplot = M[N_om - 1] + 0.001
else:
omminplot = plotrange[0]
ommaxplot = plotrange[1]
if (ishell is None):
Akw = {}
for ibn in bln:
Akw[ibn] = numpy.zeros([self.Nk, N_om], numpy.float_)
else:
Akw = {}
for ibn in bln:
Akw[ibn] = numpy.zeros([self.shells[ishell][3], self.Nk, N_om],
numpy.float_)
if Fermisurface:
omminplot = -2.0 * broadening
ommaxplot = 2.0 * broadening
Akw = {}
for ibn in bln:
Akw[ibn] = numpy.zeros([self.Nk, 1], numpy.float_)
if not (ishell is None):
GFStruct_proj = [(al, range(self.shells[ishell][3])) for al in bln]
Gproj = GF(Name_Block_Generator=[
(a, GFBloc_ReFreq(Indices=al, Mesh=self.Sigmaimp[0].mesh))
for a, al in GFStruct_proj
],
Copy=False)
Gproj.zero()
for ik in xrange(self.Nk):
S = self.latticeGF_realfreq(ik=ik, mu=mu, broadening=broadening)
if (ishell is None):
# non-projected A(k,w)
for iom in range(N_om):
if (M[iom] > omminplot) and (M[iom] < ommaxplot):
if Fermisurface:
for sig, gf in S:
Akw[sig][
ik,
0] += gf._data.array[:, :, iom].imag.trace(
) / (-3.1415926535) * (M[1] - M[0])
else:
for sig, gf in S:
Akw[sig][
ik,
iom] += gf._data.array[:, :,
iom].imag.trace(
) / (-3.1415926535)
Akw[sig][
ik,
iom] += ik * shift # shift Akw for plotting in xmgrace
else:
# projected A(k,w):
Gproj.zero()
tmp = Gproj.copy()
for ir in xrange(self.N_parproj[ishell]):
for sig, gf in tmp:
tmp[sig] <<= self.downfold_pc(ik, ir, ishell, sig,
S[sig], gf)
Gproj += tmp
# TO BE FIXED:
# rotate to local frame
#if (self.use_rotations):
# for sig,gf in Gproj: Gproj[sig] <<= self.rotloc(0,gf,direction='toLocal')
for iom in range(N_om):
if (M[iom] > omminplot) and (M[iom] < ommaxplot):
for ish in range(self.shells[ishell][3]):
for ibn in bln:
Akw[ibn][ish, ik,
iom] = Gproj[ibn]._data.array[
ish, ish,
iom].imag / (-3.1415926535)
# END k-LOOP
if (MPI.IS_MASTER_NODE()):
if (ishell is None):
for ibn in bln:
# loop over GF blocs:
if (invertAkw):
maxAkw = Akw[ibn].max()
minAkw = Akw[ibn].min()
# open file for storage:
if Fermisurface:
f = open('FS_' + ibn + '.dat', 'w')
else:
f = open('Akw_' + ibn + '.dat', 'w')
for ik in range(self.Nk):
if Fermisurface:
if (invertAkw):
Akw[ibn][ik, 0] = 1.0 / (minAkw - maxAkw) * (
Akw[ibn][ik, iom] - maxAkw)
f.write('%s %s\n' % (ik, Akw[ibn][ik, 0]))
else:
for iom in range(N_om):
if (M[iom] > omminplot) and (M[iom] <
ommaxplot):
if (invertAkw):
Akw[ibn][
ik,
iom] = 1.0 / (minAkw - maxAkw) * (
Akw[ibn][ik, iom] - maxAkw)
if (shift > 0.0001):
f.write('%s %s\n' %
(M[iom], Akw[ibn][ik, iom]))
else:
f.write(
'%s %s %s\n' %
(ik, M[iom], Akw[ibn][ik, iom]))
f.write('\n')
f.close()
else:
for ibn in bln:
for ish in range(self.shells[ishell][3]):
if (invertAkw):
maxAkw = Akw[ibn][ish, :, :].max()
minAkw = Akw[ibn][ish, :, :].min()
f = open('Akw_' + ibn + '_proj' + str(ish) + '.dat',
'w')
for ik in range(self.Nk):
for iom in range(N_om):
if (M[iom] > omminplot) and (M[iom] <
ommaxplot):
if (invertAkw):
Akw[ibn][ish, ik, iom] = 1.0 / (
minAkw - maxAkw
) * (Akw[ibn][ish, ik, iom] - maxAkw)
if (shift > 0.0001):
f.write(
'%s %s\n' %
(M[iom], Akw[ibn][ish, ik, iom]))
else:
f.write('%s %s %s\n' %
(ik, M[iom], Akw[ibn][ish, ik,
iom]))
f.write('\n')
f.close()
def DOSpartial(self, broadening=0.01):
"""calculates the orbitally-resolved DOS"""
assert hasattr(self, "Sigmaimp"), "Set Sigma First!!"
#thingstoread = ['Dens_Mat_below','N_parproj','Proj_Mat_pc','rotmat_all']
#retval = self.read_input_from_HDF(SubGrp=self.ParProjdata, thingstoread=thingstoread)
retval = self.read_ParProj_input_from_HDF()
if not retval: return retval
if self.symm_op:
self.Symm_par = Symmetry(self.HDFfile, subgroup=self.Symmpardata)
mu = self.Chemical_Potential
GFStruct_proj = [[(al, range(self.shells[i][3]))
for al in self.blocnames[self.SO]]
for i in xrange(self.N_shells)]
Gproj = [
GF(Name_Block_Generator=[
(a, GFBloc_ReFreq(Indices=al, Mesh=self.Sigmaimp[0].mesh))
for a, al in GFStruct_proj[ish]
],
Copy=False) for ish in xrange(self.N_shells)
]
for ish in range(self.N_shells):
Gproj[ish].zero()
Msh = [x for x in self.Sigmaimp[0].mesh]
N_om = len(Msh)
DOS = {}
for bn in self.blocnames[self.SO]:
DOS[bn] = numpy.zeros([N_om], numpy.float_)
DOSproj = [{} for ish in range(self.N_shells)]
DOSproj_orb = [{} for ish in range(self.N_shells)]
for ish in range(self.N_shells):
for bn in self.blocnames[self.SO]:
dl = self.shells[ish][3]
DOSproj[ish][bn] = numpy.zeros([N_om], numpy.float_)
DOSproj_orb[ish][bn] = numpy.zeros([dl, dl, N_om],
numpy.float_)
ikarray = numpy.array(range(self.Nk))
for ik in MPI.slice_array(ikarray):
S = self.latticeGF_realfreq(ik=ik, mu=mu, broadening=broadening)
S *= self.BZ_weights[ik]
# non-projected DOS
for iom in range(N_om):
for sig, gf in S:
DOS[sig][iom] += gf._data.array[:, :, iom].imag.trace() / (
-3.1415926535)
#projected DOS:
for ish in xrange(self.N_shells):
tmp = Gproj[ish].copy()
for ir in xrange(self.N_parproj[ish]):
for sig, gf in tmp:
tmp[sig] <<= self.downfold_pc(ik, ir, ish, sig, S[sig],
gf)
Gproj[ish] += tmp
# collect data from MPI:
for sig in DOS:
DOS[sig] = MPI.all_reduce(MPI.world, DOS[sig], lambda x, y: x + y)
for ish in xrange(self.N_shells):
Gproj[ish] <<= MPI.all_reduce(MPI.world, Gproj[ish],
lambda x, y: x + y)
MPI.barrier()
if (self.symm_op != 0): Gproj = self.Symm_par.symmetrise(Gproj)
# rotation to local coord. system:
if (self.use_rotations):
for ish in xrange(self.N_shells):
for sig, gf in Gproj[ish]:
Gproj[ish][sig] <<= self.rotloc_all(ish,
gf,
direction='toLocal')
for ish in range(self.N_shells):
for sig, gf in Gproj[ish]:
for iom in range(N_om):
DOSproj[ish][sig][
iom] += gf._data.array[:, :, iom].imag.trace() / (
-3.1415926535)
DOSproj_orb[ish][
sig][:, :, :] += gf._data.array[:, :, :].imag / (
-3.1415926535)
if (MPI.IS_MASTER_NODE()):
# output to files
for bn in self.blocnames[self.SO]:
f = open('./DOScorr%s.dat' % bn, 'w')
for i in range(N_om):
f.write("%s %s\n" % (Msh[i], DOS[bn][i]))
f.close()
# partial
for ish in range(self.N_shells):
f = open('DOScorr%s_proj%s.dat' % (bn, ish), 'w')
for i in range(N_om):
f.write("%s %s\n" % (Msh[i], DOSproj[ish][bn][i]))
f.close()
for i in range(self.shells[ish][3]):
for j in range(i, self.shells[ish][3]):
Fname = './DOScorr' + bn + '_proj' + str(
ish) + '_' + str(i) + '_' + str(j) + '.dat'
f = open(Fname, 'w')
for iom in range(N_om):
f.write("%s %s\n" %
(Msh[iom], DOSproj_orb[ish][bn][i, j,
iom]))
f.close()
def check_inputDOS(self, ommin, ommax, N_om, Beta=10, broadening=0.01):
delta_om = (ommax - ommin) / (N_om - 1)
Mesh = numpy.zeros([N_om], numpy.float_)
DOS = {}
for bn in self.blocnames[self.SO]:
DOS[bn] = numpy.zeros([N_om], numpy.float_)
DOSproj = [{} for icrsh in range(self.N_inequiv_corr_shells)]
DOSproj_orb = [{} for icrsh in range(self.N_inequiv_corr_shells)]
for icrsh in range(self.N_inequiv_corr_shells):
for bn in self.blocnames[self.corr_shells[self.invshellmap[icrsh]]
[4]]:
dl = self.corr_shells[self.invshellmap[icrsh]][3]
DOSproj[icrsh][bn] = numpy.zeros([N_om], numpy.float_)
DOSproj_orb[icrsh][bn] = numpy.zeros([dl, dl, N_om],
numpy.float_)
for i in range(N_om):
Mesh[i] = ommin + delta_om * i
# init:
Gloc = []
for icrsh in range(self.N_corr_shells):
b_list = [a for a, al in self.GFStruct_corr[icrsh]]
glist = lambda: [
GFBloc_ReFreq(Indices=al, Beta=Beta, MeshArray=Mesh)
for a, al in self.GFStruct_corr[icrsh]
]
Gloc.append(GF(NameList=b_list, BlockList=glist(), Copy=False))
for icrsh in xrange(self.N_corr_shells):
Gloc[icrsh].zero() # initialize to zero
for ik in xrange(self.Nk):
Gupf = self.latticeGF_realfreq(ik=ik,
mu=self.Chemical_Potential,
broadening=broadening,
Beta=Beta,
Mesh=Mesh,
withSigma=False)
Gupf *= self.BZ_weights[ik]
# non-projected DOS
for iom in range(N_om):
for sig, gf in Gupf:
asd = gf._data.array[:, :,
iom].imag.trace() / (-3.1415926535)
DOS[sig][iom] += asd
for icrsh in xrange(self.N_corr_shells):
tmp = Gloc[icrsh].copy()
for sig, gf in tmp:
tmp[sig] <<= self.downfold(ik, icrsh, sig, Gupf[sig],
gf) # downfolding G
Gloc[icrsh] += tmp
if (self.symm_op != 0): Gloc = self.Symm_corr.symmetrise(Gloc)
if (self.use_rotations):
for icrsh in xrange(self.N_corr_shells):
for sig, gf in Gloc[icrsh]:
Gloc[icrsh][sig] <<= self.rotloc(icrsh,
gf,
direction='toLocal')
# Gloc can now also be used to look at orbitally resolved quantities
for ish in range(self.N_inequiv_corr_shells):
for sig, gf in Gloc[self.invshellmap[ish]]: # loop over spins
for iom in range(N_om):
DOSproj[ish][sig][
iom] += gf._data.array[:, :, iom].imag.trace() / (
-3.1415926535)
DOSproj_orb[ish][
sig][:, :, :] += gf._data.array[:, :, :].imag / (
-3.1415926535)
# output:
if (MPI.IS_MASTER_NODE()):
for bn in self.blocnames[self.SO]:
f = open('DOS%s.dat' % bn, 'w')
for i in range(N_om):
f.write("%s %s\n" % (Mesh[i], DOS[bn][i]))
f.close()
for ish in range(self.N_inequiv_corr_shells):
f = open('DOS%s_proj%s.dat' % (bn, ish), 'w')
for i in range(N_om):
f.write("%s %s\n" % (Mesh[i], DOSproj[ish][bn][i]))
f.close()
for i in range(self.corr_shells[self.invshellmap[ish]][3]):
for j in range(
i, self.corr_shells[self.invshellmap[ish]][3]):
Fname = 'DOS' + bn + '_proj' + str(
ish) + '_' + str(i) + '_' + str(j) + '.dat'
f = open(Fname, 'w')
for iom in range(N_om):
f.write("%s %s\n" %
(Mesh[iom], DOSproj_orb[ish][bn][i, j,
iom]))
f.close()
def latticeGF_realfreq(self,
ik,
mu,
broadening,
Mesh=None,
Beta=40,
withSigma=True):
"""Calculates the lattice Green function on the real frequency axis. If self energy is
present and withSigma=True, the mesh is taken from Sigma. Otherwise, the mesh has to be given."""
ntoi = self.names_to_ind[self.SO]
bln = self.blocnames[self.SO]
if (not hasattr(self, "Sigmaimp")): withSigma = False
if (withSigma):
assert self.Sigmaimp[
0].Note == 'ReFreq', "Real frequency Sigma needed for latticeGF_realfreq!"
Beta = self.Sigmaimp[0].Beta
stmp = self.add_DC()
else:
assert (not (Mesh is None)
), "Without Sigma, give the mesh for latticeGF_realfreq!"
if (self.Gupf_refreq is None):
# first setting up of Gupf_refreq
BS = [range(self.N_Orbitals[ik][ntoi[ib]]) for ib in bln]
GFStruct = [(bln[ib], BS[ib])
for ib in range(self.NspinblocsGF[self.SO])]
a_list = [a for a, al in GFStruct]
if (withSigma):
glist = lambda: [
GFBloc_ReFreq(Indices=al, Mesh=self.Sigmaimp[0].mesh)
for a, al in GFStruct
]
else:
glist = lambda: [
GFBloc_ReFreq(Indices=al, Beta=Beta, MeshArray=Mesh)
for a, al in GFStruct
]
self.Gupf_refreq = GF(NameList=a_list,
BlockList=glist(),
Copy=False)
self.Gupf_refreq.zero()
GFsize = [gf.N1 for sig, gf in self.Gupf_refreq]
unchangedsize = all([
self.N_Orbitals[ik][ntoi[bln[ib]]] == GFsize[ib]
for ib in range(self.NspinblocsGF[self.SO])
])
if (not unchangedsize):
BS = [range(self.N_Orbitals[ik][ntoi[ib]]) for ib in bln]
GFStruct = [(bln[ib], BS[ib])
for ib in range(self.NspinblocsGF[self.SO])]
a_list = [a for a, al in GFStruct]
if (withSigma):
glist = lambda: [
GFBloc_ReFreq(Indices=al, Mesh=self.Sigmaimp[0].mesh)
for a, al in GFStruct
]
else:
glist = lambda: [
GFBloc_ReFreq(Indices=al, Beta=Beta, MeshArray=Mesh)
for a, al in GFStruct
]
self.Gupf_refreq = GF(NameList=a_list,
BlockList=glist(),
Copy=False)
self.Gupf_refreq.zero()
idmat = [
numpy.identity(self.N_Orbitals[ik][ntoi[bl]], numpy.complex_)
for bl in bln
]
self.Gupf_refreq <<= GF_Initializers.A_Omega_Plus_B(A=1,
B=1j * broadening)
M = copy.deepcopy(idmat)
for ibl in range(self.NspinblocsGF[self.SO]):
ind = ntoi[bln[ibl]]
M[ibl] = self.Hopping[ik][ind] - (idmat[ibl] *
mu) - (idmat[ibl] * self.hfield *
(1 - 2 * ibl))
self.Gupf_refreq -= M
if (withSigma):
tmp = self.Gupf_refreq.copy() # init temporary storage
for icrsh in xrange(self.N_corr_shells):
for sig, gf in tmp:
tmp[sig] <<= self.upfold(ik, icrsh, sig, stmp[icrsh][sig],
gf)
self.Gupf_refreq -= tmp # adding to the upfolded GF
self.Gupf_refreq.invert()
return self.Gupf_refreq
def Solve(self,Iteration_Number=1,Test_Convergence=0.0001):
"""Calculation of the impurity Greens function using Hubbard-I"""
# Test all a parameters before solutions
print Parameters.check(self.__dict__,self.Required,self.Optional)
#Solver_Base.Solve(self,is_last_iteration,Iteration_Number,Test_Convergence)
if self.Converged :
MPI.report("Solver %(Name)s has already converted: SKIPPING"%self.__dict__)
return
self.__save_eal('eal.dat',Iteration_Number)
MPI.report( "Starting Fortran solver %(Name)s"%self.__dict__)
self.Sigma_Old <<= self.Sigma
self.G_Old <<= self.G
# call the fortran solver:
temp = 1.0/self.Beta
gf,tail,self.atocc,self.atmag = gf_hi_fullu(e0f=self.ealmat, ur=self.ur, umn=self.umn, ujmn=self.ujmn,
zmsb=self.zmsb, nmom=self.Nmoments, ns=self.Nspin, temp=temp, verbosity = self.Verbosity)
#self.sig = sigma_atomic_fullu(gf=self.gf,e0f=self.eal,zmsb=self.zmsb,ns=self.Nspin,nlm=self.Nlm)
if (self.Verbosity==0):
# No fortran output, so give basic results here
MPI.report("Atomic occupancy in Hubbard I Solver : %s"%self.atocc)
MPI.report("Atomic magn. mom. in Hubbard I Solver : %s"%self.atmag)
# transfer the data to the GF class:
if (self.UseSpinOrbit):
nlmtot = self.Nlm*2 # only one block in this case!
else:
nlmtot = self.Nlm
M={}
isp=-1
for a,al in self.GFStruct:
isp+=1
#M[a] = gf[isp*self.Nlm:(isp+1)*self.Nlm,isp*self.Nlm:(isp+1)*self.Nlm,:]
M[a] = gf[isp*nlmtot:(isp+1)*nlmtot,isp*nlmtot:(isp+1)*nlmtot,:]
for i in range(min(self.Nmoments,10)):
self.tailtempl[a][i+1].array[:] = tail[i][isp*nlmtot:(isp+1)*nlmtot,isp*nlmtot:(isp+1)*nlmtot]
glist = lambda : [ GFBloc_ImFreq(Indices = al, Beta = self.Beta, NFreqMatsubara = self.Nmsb, Data=M[a], Tail=self.tailtempl[a])
for a,al in self.GFStruct]
self.G = GF(NameList = self.a_list, BlockList = glist(),Copy=False)
# Self energy:
self.G0 <<= GF_Initializers.A_Omega_Plus_B(A=1,B=0.0)
M = [ self.ealmat[isp*nlmtot:(isp+1)*nlmtot,isp*nlmtot:(isp+1)*nlmtot] for isp in range((2*self.Nlm)/nlmtot) ]
self.G0 -= M
self.Sigma <<= self.G0 - inverse(self.G)
# invert G0
self.G0.invert()
def test_distance(G1,G2, dist) :
def f(G1,G2) :
print abs(G1._data.array - G2._data.array)
dS = max(abs(G1._data.array - G2._data.array).flatten())
aS = max(abs(G1._data.array).flatten())
return dS <= aS*dist
return reduce(lambda x,y : x and y, [f(g1,g2) for (i1,g1),(i2,g2) in izip(G1,G2)])
MPI.report("\nChecking Sigma for convergence...\nUsing tolerance %s"%Test_Convergence)
self.Converged = test_distance(self.Sigma,self.Sigma_Old,Test_Convergence)
if self.Converged :
MPI.report("Solver HAS CONVERGED")
else :
MPI.report("Solver has not yet converged")