class SumK_LDA_tools(SumK_LDA):
"""Extends the SumK_LDA class with some tools for analysing the data."""
def __init__(self,
HDFfile,
mu=0.0,
hfield=0.0,
UseLDABlocs=False,
LDAdata='SumK_LDA',
Symmcorrdata='SymmCorr',
ParProjdata='SumK_LDA_ParProj',
Symmpardata='SymmPar',
Bandsdata='SumK_LDA_Bands'):
self.Gupf_refreq = None
SumK_LDA.__init__(self,
HDFfile=HDFfile,
mu=mu,
hfield=hfield,
UseLDABlocs=UseLDABlocs,
LDAdata=LDAdata,
Symmcorrdata=Symmcorrdata,
ParProjdata=ParProjdata,
Symmpardata=Symmpardata,
Bandsdata=Bandsdata)
def downfold_pc(self, ik, ir, ish, sig, gf_to_downfold, gf_inp):
"""Downfolding a block of the Greens function"""
gf_downfolded = gf_inp.copy()
isp = self.names_to_ind[self.SO][
sig] # get spin index for proj. matrices
gf_downfolded.from_L_G_R(self.Proj_Mat_pc[ik][isp][ish][ir],
gf_to_downfold, self.Proj_Mat_pc[ik][isp][ish]
[ir].conjugate().transpose()) # downfolding G
return gf_downfolded
def rotloc_all(self, ish, gf_to_rotate, direction):
"""Local <-> Global rotation of a GF block.
direction: 'toLocal' / 'toGlobal' """
assert ((direction == 'toLocal') or (direction == 'toGlobal')
), "Give direction 'toLocal' or 'toGlobal' in rotloc!"
#gf_rotated = gf_to_rotate.copy()
#if (direction=='toGlobal'):
# gf_rotated.from_L_G_R(self.rotmat_all[ish],gf_to_rotate,self.rotmat_all[ish].conjugate().transpose())
#elif (direction=='toLocal'):
# gf_rotated.from_L_G_R(self.rotmat_all[ish].conjugate().transpose(),gf_to_rotate,self.rotmat_all[ish])
gf_rotated = gf_to_rotate.copy()
if (direction == 'toGlobal'):
#if (self.rotmat_timeinv[ish]==1): gf_rotated <<= gf_rotated.transpose()
#gf_rotated.from_L_G_R(self.rotmat[ish].transpose(),gf_rotated,self.rotmat[ish].conjugate())
if ((self.rotmat_all_timeinv[ish] == 1) and (self.SO)):
gf_rotated <<= gf_rotated.transpose()
gf_rotated.from_L_G_R(self.rotmat_all[ish].conjugate(),
gf_rotated,
self.rotmat_all[ish].transpose())
else:
gf_rotated.from_L_G_R(
self.rotmat_all[ish], gf_rotated,
self.rotmat_all[ish].conjugate().transpose())
elif (direction == 'toLocal'):
if ((self.rotmat_all_timeinv[ish] == 1) and (self.SO)):
gf_rotated <<= gf_rotated.transpose()
gf_rotated.from_L_G_R(self.rotmat_all[ish].transpose(),
gf_rotated,
self.rotmat_all[ish].conjugate())
else:
gf_rotated.from_L_G_R(
self.rotmat_all[ish].conjugate().transpose(), gf_rotated,
self.rotmat_all[ish])
return gf_rotated
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 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 read_ParProj_input_from_HDF(self):
"""
Reads the data for the partial projectors from the HDF file
"""
thingstoread = [
'Dens_Mat_below', 'N_parproj', 'Proj_Mat_pc', 'rotmat_all',
'rotmat_all_timeinv'
]
retval = self.read_input_from_HDF(SubGrp=self.ParProjdata,
thingstoread=thingstoread)
return retval
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 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 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 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 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 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 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()
class SumK_LDA_tools(SumK_LDA):
"""Extends the SumK_LDA class with some tools for analysing the data."""
def __init__(self, HDFfile, mu = 0.0, hfield = 0.0, UseLDABlocs = False, LDAdata = 'SumK_LDA', Symmcorrdata = 'SymmCorr',
ParProjdata = 'SumK_LDA_ParProj', Symmpardata = 'SymmPar', Bandsdata = 'SumK_LDA_Bands'):
self.Gupf_refreq = None
SumK_LDA.__init__(self,HDFfile=HDFfile,mu=mu,hfield=hfield,UseLDABlocs=UseLDABlocs,LDAdata=LDAdata,
Symmcorrdata=Symmcorrdata,ParProjdata=ParProjdata,Symmpardata=Symmpardata,
Bandsdata=Bandsdata)
def downfold_pc(self,ik,ir,ish,sig,gf_to_downfold,gf_inp):
"""Downfolding a block of the Greens function"""
gf_downfolded = gf_inp.copy()
isp = self.names_to_ind[self.SO][sig] # get spin index for proj. matrices
gf_downfolded.from_L_G_R(self.Proj_Mat_pc[ik][isp][ish][ir],gf_to_downfold,self.Proj_Mat_pc[ik][isp][ish][ir].conjugate().transpose()) # downfolding G
return gf_downfolded
def rotloc_all(self,ish,gf_to_rotate,direction):
"""Local <-> Global rotation of a GF block.
direction: 'toLocal' / 'toGlobal' """
assert ((direction=='toLocal')or(direction=='toGlobal')),"Give direction 'toLocal' or 'toGlobal' in rotloc!"
#gf_rotated = gf_to_rotate.copy()
#if (direction=='toGlobal'):
# gf_rotated.from_L_G_R(self.rotmat_all[ish],gf_to_rotate,self.rotmat_all[ish].conjugate().transpose())
#elif (direction=='toLocal'):
# gf_rotated.from_L_G_R(self.rotmat_all[ish].conjugate().transpose(),gf_to_rotate,self.rotmat_all[ish])
gf_rotated = gf_to_rotate.copy()
if (direction=='toGlobal'):
#if (self.rotmat_timeinv[ish]==1): gf_rotated <<= gf_rotated.transpose()
#gf_rotated.from_L_G_R(self.rotmat[ish].transpose(),gf_rotated,self.rotmat[ish].conjugate())
if ((self.rotmat_all_timeinv[ish]==1) and (self.SO)):
gf_rotated <<= gf_rotated.transpose()
gf_rotated.from_L_G_R(self.rotmat_all[ish].conjugate(),gf_rotated,self.rotmat_all[ish].transpose())
else:
gf_rotated.from_L_G_R(self.rotmat_all[ish],gf_rotated,self.rotmat_all[ish].conjugate().transpose())
elif (direction=='toLocal'):
if ((self.rotmat_all_timeinv[ish]==1)and(self.SO)):
gf_rotated <<= gf_rotated.transpose()
gf_rotated.from_L_G_R(self.rotmat_all[ish].transpose(),gf_rotated,self.rotmat_all[ish].conjugate())
else:
gf_rotated.from_L_G_R(self.rotmat_all[ish].conjugate().transpose(),gf_rotated,self.rotmat_all[ish])
return gf_rotated
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 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 read_ParProj_input_from_HDF(self):
"""
Reads the data for the partial projectors from the HDF file
"""
thingstoread = ['Dens_Mat_below','N_parproj','Proj_Mat_pc','rotmat_all','rotmat_all_timeinv']
retval = self.read_input_from_HDF(SubGrp=self.ParProjdata,thingstoread = thingstoread)
return retval
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 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 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 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 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 __init__(
self,
HDFfile,
mu=0.0,
hfield=0.0,
UseLDABlocs=False,
LDAdata="SumK_LDA",
Symmcorrdata="SymmCorr",
ParProjdata="SumK_LDA_ParProj",
Symmpardata="SymmPar",
Bandsdata="SumK_LDA_Bands",
):
"""
Initialises the class from data previously stored into an HDF5
"""
if not (type(HDFfile) == StringType):
MPI.report("Give a string for the HDF5 filename to read the input!")
else:
self.HDFfile = HDFfile
self.LDAdata = LDAdata
self.ParProjdata = ParProjdata
self.Bandsdata = Bandsdata
self.Symmpardata = Symmpardata
self.Symmcorrdata = Symmcorrdata
self.blocnames = [["up", "down"], ["ud"]]
self.NspinblocsGF = [2, 1]
self.Gupf = None
self.hfield = hfield
# read input from HDF:
thingstoread = [
"EnergyUnit",
"Nk",
"k_dep_projection",
"SP",
"SO",
"charge_below",
"Density_Required",
"symm_op",
"N_shells",
"shells",
"N_corr_shells",
"corr_shells",
"use_rotations",
"rotmat",
"rotmat_timeinv",
"Nreps",
"dim_reps",
"T",
"N_Orbitals",
"Proj_Mat",
"BZ_weights",
"Hopping",
]
optionalthings = [
"GFStruct_Solver",
"mapinv",
"map",
"Chemical_Potential",
"dc_imp",
"DCenerg",
"deg_shells",
]
# ar=HDF_Archive(self.HDFfile,'a')
# del ar
self.retval = self.read_input_from_HDF(
SubGrp=self.LDAdata, thingstoread=thingstoread, optionalthings=optionalthings
)
# ar=HDF_Archive(self.HDFfile,'a')
# del ar
if (self.SO) and (abs(self.hfield) > 0.000001):
self.hfield = 0.0
MPI.report("For SO, the external magnetic field is not implemented, setting it to 0!!")
self.inequiv_shells(self.corr_shells) # determine the number of inequivalent correlated shells
# field to convert blocnames to indices
self.names_to_ind = [{}, {}]
for ibl in range(2):
for inm in range(self.NspinblocsGF[ibl]):
self.names_to_ind[ibl][self.blocnames[ibl][inm]] = inm * self.SP # (self.Nspinblocs-1)
# GF structure used for the local things in the k sums
self.GFStruct_corr = [
[(al, range(self.corr_shells[i][3])) for al in self.blocnames[self.corr_shells[i][4]]]
for i in xrange(self.N_corr_shells)
]
if not (self.retval["GFStruct_Solver"]):
# No GFStruct was stored in HDF, so first set a standard one:
self.GFStruct_Solver = [
[
(al, range(self.corr_shells[self.invshellmap[i]][3]))
for al in self.blocnames[self.corr_shells[self.invshellmap[i]][4]]
]
for i in xrange(self.N_inequiv_corr_shells)
]
self.map = [{} for i in xrange(self.N_inequiv_corr_shells)]
self.mapinv = [{} for i in xrange(self.N_inequiv_corr_shells)]
for i in xrange(self.N_inequiv_corr_shells):
for al in self.blocnames[self.corr_shells[self.invshellmap[i]][4]]:
self.map[i][al] = [al for j in range(self.corr_shells[self.invshellmap[i]][3])]
self.mapinv[i][al] = al
if not (self.retval["dc_imp"]):
# init the double counting:
self.__initDC()
if not (self.retval["Chemical_Potential"]):
self.Chemical_Potential = mu
if not (self.retval["deg_shells"]):
self.deg_shells = [[] for i in range(self.N_inequiv_corr_shells)]
if self.symm_op:
# MPI.report("Do the init for symm:")
self.Symm_corr = Symmetry(HDFfile, subgroup=self.Symmcorrdata)
# determine the smallest blocs, if wanted:
if UseLDABlocs:
dm = self.analyse_BS()
# now save things again to HDF5:
if MPI.IS_MASTER_NODE():
ar = HDF_Archive(self.HDFfile, "a")
ar[self.LDAdata]["hfield"] = self.hfield
del ar
self.save()
class SumK_LDA:
"""This class provides a general SumK method for combining ab-initio code and pytriqs."""
def __init__(
self,
HDFfile,
mu=0.0,
hfield=0.0,
UseLDABlocs=False,
LDAdata="SumK_LDA",
Symmcorrdata="SymmCorr",
ParProjdata="SumK_LDA_ParProj",
Symmpardata="SymmPar",
Bandsdata="SumK_LDA_Bands",
):
"""
Initialises the class from data previously stored into an HDF5
"""
if not (type(HDFfile) == StringType):
MPI.report("Give a string for the HDF5 filename to read the input!")
else:
self.HDFfile = HDFfile
self.LDAdata = LDAdata
self.ParProjdata = ParProjdata
self.Bandsdata = Bandsdata
self.Symmpardata = Symmpardata
self.Symmcorrdata = Symmcorrdata
self.blocnames = [["up", "down"], ["ud"]]
self.NspinblocsGF = [2, 1]
self.Gupf = None
self.hfield = hfield
# read input from HDF:
thingstoread = [
"EnergyUnit",
"Nk",
"k_dep_projection",
"SP",
"SO",
"charge_below",
"Density_Required",
"symm_op",
"N_shells",
"shells",
"N_corr_shells",
"corr_shells",
"use_rotations",
"rotmat",
"rotmat_timeinv",
"Nreps",
"dim_reps",
"T",
"N_Orbitals",
"Proj_Mat",
"BZ_weights",
"Hopping",
]
optionalthings = [
"GFStruct_Solver",
"mapinv",
"map",
"Chemical_Potential",
"dc_imp",
"DCenerg",
"deg_shells",
]
# ar=HDF_Archive(self.HDFfile,'a')
# del ar
self.retval = self.read_input_from_HDF(
SubGrp=self.LDAdata, thingstoread=thingstoread, optionalthings=optionalthings
)
# ar=HDF_Archive(self.HDFfile,'a')
# del ar
if (self.SO) and (abs(self.hfield) > 0.000001):
self.hfield = 0.0
MPI.report("For SO, the external magnetic field is not implemented, setting it to 0!!")
self.inequiv_shells(self.corr_shells) # determine the number of inequivalent correlated shells
# field to convert blocnames to indices
self.names_to_ind = [{}, {}]
for ibl in range(2):
for inm in range(self.NspinblocsGF[ibl]):
self.names_to_ind[ibl][self.blocnames[ibl][inm]] = inm * self.SP # (self.Nspinblocs-1)
# GF structure used for the local things in the k sums
self.GFStruct_corr = [
[(al, range(self.corr_shells[i][3])) for al in self.blocnames[self.corr_shells[i][4]]]
for i in xrange(self.N_corr_shells)
]
if not (self.retval["GFStruct_Solver"]):
# No GFStruct was stored in HDF, so first set a standard one:
self.GFStruct_Solver = [
[
(al, range(self.corr_shells[self.invshellmap[i]][3]))
for al in self.blocnames[self.corr_shells[self.invshellmap[i]][4]]
]
for i in xrange(self.N_inequiv_corr_shells)
]
self.map = [{} for i in xrange(self.N_inequiv_corr_shells)]
self.mapinv = [{} for i in xrange(self.N_inequiv_corr_shells)]
for i in xrange(self.N_inequiv_corr_shells):
for al in self.blocnames[self.corr_shells[self.invshellmap[i]][4]]:
self.map[i][al] = [al for j in range(self.corr_shells[self.invshellmap[i]][3])]
self.mapinv[i][al] = al
if not (self.retval["dc_imp"]):
# init the double counting:
self.__initDC()
if not (self.retval["Chemical_Potential"]):
self.Chemical_Potential = mu
if not (self.retval["deg_shells"]):
self.deg_shells = [[] for i in range(self.N_inequiv_corr_shells)]
if self.symm_op:
# MPI.report("Do the init for symm:")
self.Symm_corr = Symmetry(HDFfile, subgroup=self.Symmcorrdata)
# determine the smallest blocs, if wanted:
if UseLDABlocs:
dm = self.analyse_BS()
# now save things again to HDF5:
if MPI.IS_MASTER_NODE():
ar = HDF_Archive(self.HDFfile, "a")
ar[self.LDAdata]["hfield"] = self.hfield
del ar
self.save()
def read_input_from_HDF(self, SubGrp, thingstoread, optionalthings=[]):
"""
Reads data from the HDF file
"""
retval = True
# init variables on all nodes:
for it in thingstoread:
exec "self.%s = 0" % it
for it in optionalthings:
exec "self.%s = 0" % it
if MPI.IS_MASTER_NODE():
ar = HDF_Archive(self.HDFfile, "a")
if SubGrp in ar:
# first read the necessary things:
for it in thingstoread:
if it in ar[SubGrp]:
exec "self.%s = ar['%s']['%s']" % (it, SubGrp, it)
else:
MPI.report("Loading %s failed!" % it)
retval = False
if (retval) and (len(optionalthings) > 0):
# if necessary things worked, now read optional things:
retval = {}
for it in optionalthings:
if it in ar[SubGrp]:
exec "self.%s = ar['%s']['%s']" % (it, SubGrp, it)
retval["%s" % it] = True
else:
retval["%s" % it] = False
else:
MPI.report("Loading failed: No %s subgroup in HDF5!" % SubGrp)
retval = False
del ar
# now do the broadcasting:
for it in thingstoread:
exec "self.%s = MPI.bcast(self.%s)" % (it, it)
for it in optionalthings:
exec "self.%s = MPI.bcast(self.%s)" % (it, it)
retval = MPI.bcast(retval)
return retval
def save(self):
"""Saves some quantities into an HDF5 arxiv"""
if not (MPI.IS_MASTER_NODE()):
return # do nothing on nodes
ar = HDF_Archive(self.HDFfile, "a")
ar[self.LDAdata]["Chemical_Potential"] = self.Chemical_Potential
ar[self.LDAdata]["DCenerg"] = self.DCenerg
ar[self.LDAdata]["dc_imp"] = self.dc_imp
del ar
def load(self):
"""Loads some quantities from an HDF5 arxiv"""
thingstoread = ["Chemical_Potential", "dc_imp", "DCenerg"]
retval = self.read_input_from_HDF(SubGrp=self.LDAdata, thingstoread=thingstoread)
return retval
def downfold(self, ik, icrsh, sig, gf_to_downfold, gf_inp):
"""Downfolding a block of the Greens function"""
gf_downfolded = gf_inp.copy()
isp = self.names_to_ind[self.SO][sig] # get spin index for proj. matrices
gf_downfolded.from_L_G_R(
self.Proj_Mat[ik][isp][icrsh], gf_to_downfold, self.Proj_Mat[ik][isp][icrsh].conjugate().transpose()
) # downfolding G
return gf_downfolded
def upfold(self, ik, icrsh, sig, gf_to_upfold, gf_inp):
"""Upfolding a block of the Greens function"""
gf_upfolded = gf_inp.copy()
isp = self.names_to_ind[self.SO][sig] # get spin index for proj. matrices
gf_upfolded.from_L_G_R(
self.Proj_Mat[ik][isp][icrsh].conjugate().transpose(), gf_to_upfold, self.Proj_Mat[ik][isp][icrsh]
)
return gf_upfolded
def rotloc(self, icrsh, gf_to_rotate, direction):
"""Local <-> Global rotation of a GF block.
direction: 'toLocal' / 'toGlobal' """
assert (direction == "toLocal") or (
direction == "toGlobal"
), "Give direction 'toLocal' or 'toGlobal' in rotloc!"
gf_rotated = gf_to_rotate.copy()
if direction == "toGlobal":
# if (self.rotmat_timeinv[icrsh]==1): gf_rotated <<= gf_rotated.transpose()
# gf_rotated.from_L_G_R(self.rotmat[icrsh].transpose(),gf_rotated,self.rotmat[icrsh].conjugate())
if (self.rotmat_timeinv[icrsh] == 1) and (self.SO):
gf_rotated <<= gf_rotated.transpose()
gf_rotated.from_L_G_R(self.rotmat[icrsh].conjugate(), gf_rotated, self.rotmat[icrsh].transpose())
else:
gf_rotated.from_L_G_R(self.rotmat[icrsh], gf_rotated, self.rotmat[icrsh].conjugate().transpose())
elif direction == "toLocal":
if (self.rotmat_timeinv[icrsh] == 1) and (self.SO):
gf_rotated <<= gf_rotated.transpose()
gf_rotated.from_L_G_R(self.rotmat[icrsh].transpose(), gf_rotated, self.rotmat[icrsh].conjugate())
else:
gf_rotated.from_L_G_R(self.rotmat[icrsh].conjugate().transpose(), gf_rotated, self.rotmat[icrsh])
return gf_rotated
def latticeGF_Matsubara(self, ik, mu, Beta=40, withSigma=True):
"""Calculates the lattice Green function from the LDA hopping and the self energy at k-point number ik
and chemical potential mu."""
ntoi = self.names_to_ind[self.SO]
bln = self.blocnames[self.SO]
if not hasattr(self, "Sigmaimp"):
withSigma = False
if withSigma:
stmp = self.add_DC()
Beta = self.Sigmaimp[0].Beta # override Beta if Sigma is present
if self.Gupf is None:
# first setting up of Gupf
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]
glist = lambda: [GFBloc_ImFreq(Indices=al, Beta=Beta) for a, al in GFStruct]
self.Gupf = GF(NameList=a_list, BlockList=glist(), Copy=False)
self.Gupf.zero()
GFsize = [gf.N1 for sig, gf in self.Gupf]
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]
glist = lambda: [GFBloc_ImFreq(Indices=al, Beta=Beta) for a, al in GFStruct]
self.Gupf = GF(NameList=a_list, BlockList=glist(), Copy=False)
self.Gupf.zero()
idmat = [numpy.identity(self.N_Orbitals[ik][ntoi[bl]], numpy.complex_) for bl in bln]
# for ibl in range(self.NspinblocsGF[self.SO]): mupat[ibl] *= mu
self.Gupf <<= GF_Initializers.A_Omega_Plus_B(A=1, B=0)
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 -= M
if withSigma:
tmp = self.Gupf.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 -= tmp # adding to the upfolded GF
self.Gupf.invert()
return self.Gupf
def check_projectors(self):
densmat = [
numpy.zeros([self.corr_shells[ish][3], self.corr_shells[ish][3]], numpy.complex_)
for ish in range(self.N_corr_shells)
]
for ik in range(self.Nk):
for ish in range(self.N_corr_shells):
Norb = self.corr_shells[ish][3]
densmat[ish][:, :] += (
numpy.dot(self.Proj_Mat[ik][0][ish], self.Proj_Mat[ik][0][ish].transpose().conjugate())
* self.BZ_weights[ik]
)
if self.symm_op != 0:
densmat = self.Symm_corr.symmetrise(densmat)
# Rotate to local coordinate system:
if self.use_rotations:
for icrsh in xrange(self.N_corr_shells):
if self.rotmat_timeinv[icrsh] == 1:
densmat[icrsh] = densmat[icrsh].conjugate()
densmat[icrsh] = numpy.dot(
numpy.dot(self.rotmat[icrsh].conjugate().transpose(), densmat[icrsh]), self.rotmat[icrsh]
)
return densmat
def simplepointdensmat(self):
ntoi = self.names_to_ind[self.SO]
bln = self.blocnames[self.SO]
MMat = [numpy.zeros([self.N_Orbitals[0][ntoi[bl]], self.N_Orbitals[0][ntoi[bl]]], numpy.complex_) for bl in bln]
densmat = [{} for icrsh in xrange(self.N_corr_shells)]
for icrsh in xrange(self.N_corr_shells):
for bl in self.blocnames[self.corr_shells[icrsh][4]]:
densmat[icrsh][bl] = numpy.zeros(
[self.corr_shells[icrsh][3], self.corr_shells[icrsh][3]], numpy.complex_
)
ikarray = numpy.array(range(self.Nk))
for ik in MPI.slice_array(ikarray):
unchangedsize = all(
[self.N_Orbitals[ik][ntoi[bln[ib]]] == len(MMat[ib]) for ib in range(self.NspinblocsGF[self.SO])]
)
if not unchangedsize:
MMat = [
numpy.zeros([self.N_Orbitals[ik][ntoi[bl]], self.N_Orbitals[ik][ntoi[bl]]], numpy.complex_)
for bl in bln
]
for ibl, bl in enumerate(bln):
ind = ntoi[bl]
for inu in range(self.N_Orbitals[ik][ind]):
if (self.Hopping[ik][ind][inu, inu] - self.hfield * (1 - 2 * ibl)) < 0.0:
MMat[ibl][inu, inu] = 1.0
else:
MMat[ibl][inu, inu] = 0.0
for icrsh in range(self.N_corr_shells):
for ibn, bn in enumerate(self.blocnames[self.corr_shells[icrsh][4]]):
isp = self.names_to_ind[self.corr_shells[icrsh][4]][bn]
# print ik, bn, isp
densmat[icrsh][bn] += self.BZ_weights[ik] * numpy.dot(
numpy.dot(self.Proj_Mat[ik][isp][icrsh], MMat[ibn]),
self.Proj_Mat[ik][isp][icrsh].transpose().conjugate(),
)
# get data from nodes:
for icrsh in range(self.N_corr_shells):
for sig in densmat[icrsh]:
densmat[icrsh][sig] = MPI.all_reduce(MPI.world, densmat[icrsh][sig], lambda x, y: x + y)
MPI.barrier()
if self.symm_op != 0:
densmat = self.Symm_corr.symmetrise(densmat)
# Rotate to local coordinate system:
if self.use_rotations:
for icrsh in xrange(self.N_corr_shells):
for bn in densmat[icrsh]:
if self.rotmat_timeinv[icrsh] == 1:
densmat[icrsh][bn] = densmat[icrsh][bn].conjugate()
densmat[icrsh][bn] = numpy.dot(
numpy.dot(self.rotmat[icrsh].conjugate().transpose(), densmat[icrsh][bn]), self.rotmat[icrsh]
)
return densmat
def density_gf(self, Beta=40):
"""Calculates the density without setting up Gloc. It is useful for Hubbard I, and very fast."""
densmat = [{} for icrsh in xrange(self.N_corr_shells)]
for icrsh in xrange(self.N_corr_shells):
for bl in self.blocnames[self.corr_shells[icrsh][4]]:
densmat[icrsh][bl] = numpy.zeros(
[self.corr_shells[icrsh][3], self.corr_shells[icrsh][3]], numpy.complex_
)
ikarray = numpy.array(range(self.Nk))
for ik in MPI.slice_array(ikarray):
Gupf = self.latticeGF_Matsubara(ik=ik, mu=self.Chemical_Potential)
Gupf *= self.BZ_weights[ik]
dm = Gupf.density()
MMat = [dm[bl] for bl in self.blocnames[self.SO]]
for icrsh in range(self.N_corr_shells):
for ibn, bn in enumerate(self.blocnames[self.corr_shells[icrsh][4]]):
isp = self.names_to_ind[self.corr_shells[icrsh][4]][bn]
# print ik, bn, isp
densmat[icrsh][bn] += numpy.dot(
numpy.dot(self.Proj_Mat[ik][isp][icrsh], MMat[ibn]),
self.Proj_Mat[ik][isp][icrsh].transpose().conjugate(),
)
# get data from nodes:
for icrsh in range(self.N_corr_shells):
for sig in densmat[icrsh]:
densmat[icrsh][sig] = MPI.all_reduce(MPI.world, densmat[icrsh][sig], lambda x, y: x + y)
MPI.barrier()
if self.symm_op != 0:
densmat = self.Symm_corr.symmetrise(densmat)
# Rotate to local coordinate system:
if self.use_rotations:
for icrsh in xrange(self.N_corr_shells):
for bn in densmat[icrsh]:
if self.rotmat_timeinv[icrsh] == 1:
densmat[icrsh][bn] = densmat[icrsh][bn].conjugate()
densmat[icrsh][bn] = numpy.dot(
numpy.dot(self.rotmat[icrsh].conjugate().transpose(), densmat[icrsh][bn]), self.rotmat[icrsh]
)
return densmat
def analyse_BS(self, threshold=0.00001, includeshells=None):
""" Determines the Greens function block structure from the simple point integration"""
dm = self.simplepointdensmat()
densmat = [dm[self.invshellmap[ish]] for ish in xrange(self.N_inequiv_corr_shells)]
if includeshells is None:
includeshells = range(self.N_inequiv_corr_shells)
for ish in includeshells:
# self.GFStruct_Solver.append([])
self.GFStruct_Solver[ish] = []
a_list = [a for a, al in self.GFStruct_corr[self.invshellmap[ish]]]
for a in a_list:
dm = densmat[ish][a]
dmbool = abs(dm) > threshold # gives an index list of entries larger that threshold
offdiag = []
for i in xrange(len(dmbool)):
for j in xrange(i, len(dmbool)):
if (dmbool[i, j]) & (i != j):
offdiag.append([i, j])
NBlocs = len(dmbool)
blocs = [[i] for i in range(NBlocs)]
for i in range(len(offdiag)):
if offdiag[i][0] != offdiag[i][1]:
for j in range(len(blocs[offdiag[i][1]])):
blocs[offdiag[i][0]].append(blocs[offdiag[i][1]][j])
del blocs[offdiag[i][1]]
for j in range(i + 1, len(offdiag)):
if offdiag[j][0] == offdiag[i][1]:
offdiag[j][0] = offdiag[i][0]
if offdiag[j][1] == offdiag[i][1]:
offdiag[j][1] = offdiag[i][0]
if offdiag[j][0] > offdiag[i][1]:
offdiag[j][0] -= 1
if offdiag[j][1] > offdiag[i][1]:
offdiag[j][1] -= 1
offdiag[j].sort()
NBlocs -= 1
for i in range(NBlocs):
blocs[i].sort()
self.GFStruct_Solver[ish].append(("%s%s" % (a, i), blocs[i]))
# map is the mapping of the blocs from the SK blocs to the CTQMC blocs:
self.map[ish][a] = range(len(dmbool))
for ibl in range(NBlocs):
for j in range(len(blocs[ibl])):
self.map[ish][a][blocs[ibl][j]] = "%s%s" % (a, ibl)
self.mapinv[ish]["%s%s" % (a, ibl)] = a
# now calculate degeneracies of orbitals:
dm = {}
for bl in self.GFStruct_Solver[ish]:
bln = bl[0]
ind = bl[1]
# get dm for the blocks:
dm[bln] = numpy.zeros([len(ind), len(ind)], numpy.complex_)
for i in range(len(ind)):
for j in range(len(ind)):
dm[bln][i, j] = densmat[ish][self.mapinv[ish][bln]][ind[i], ind[j]]
for bl in self.GFStruct_Solver[ish]:
for bl2 in self.GFStruct_Solver[ish]:
if dm[bl[0]].shape == dm[bl2[0]].shape:
if ((abs(dm[bl[0]] - dm[bl2[0]]) < threshold).all()) and (bl[0] != bl2[0]):
# check if it was already there:
ind1 = -1
ind2 = -2
for n, ind in enumerate(self.deg_shells[ish]):
if bl[0] in ind:
ind1 = n
if bl2[0] in ind:
ind2 = n
if (ind1 < 0) and (ind2 >= 0):
self.deg_shells[ish][ind2].append(bl[0])
elif (ind1 >= 0) and (ind2 < 0):
self.deg_shells[ish][ind1].append(bl2[0])
elif (ind1 < 0) and (ind2 < 0):
self.deg_shells[ish].append([bl[0], bl2[0]])
if MPI.IS_MASTER_NODE():
ar = HDF_Archive(self.HDFfile, "a")
ar[self.LDAdata]["GFStruct_Solver"] = self.GFStruct_Solver
ar[self.LDAdata]["map"] = self.map
ar[self.LDAdata]["mapinv"] = self.mapinv
try:
ar[self.LDAdata]["deg_shells"] = self.deg_shells
except:
MPI.report("deg_shells not stored, degeneracies not found")
del ar
return densmat
def symm_deg_GF(self, gftosymm, orb):
"""Symmetrises a GF for the given degenerate shells self.deg_shells"""
for degsh in self.deg_shells[orb]:
# loop over degenerate shells:
ss = gftosymm[degsh[0]].copy()
ss.zero()
Ndeg = len(degsh)
for bl in degsh:
ss += gftosymm[bl] / (1.0 * Ndeg)
for bl in degsh:
gftosymm[bl] <<= ss
def eff_atomic_levels(self):
"""Calculates the effective atomic levels needed as input for the Hubbard I Solver."""
# define matrices for inequivalent shells:
eff_atlevels = [{} for ish in range(self.N_inequiv_corr_shells)]
for ish in range(self.N_inequiv_corr_shells):
for bn in self.blocnames[self.corr_shells[self.invshellmap[ish]][4]]:
eff_atlevels[ish][bn] = numpy.identity(self.corr_shells[self.invshellmap[ish]][3], numpy.complex_)
# Chemical Potential:
for ish in xrange(self.N_inequiv_corr_shells):
for ii in eff_atlevels[ish]:
eff_atlevels[ish][ii] *= -self.Chemical_Potential
# double counting term:
# if hasattr(self,"dc_imp"):
for ish in xrange(self.N_inequiv_corr_shells):
for ii in eff_atlevels[ish]:
eff_atlevels[ish][ii] -= self.dc_imp[self.invshellmap[ish]][ii]
# sum over k:
if not hasattr(self, "Hsumk"):
# calculate the sum over k. Does not depend on mu, so do it only once:
self.Hsumk = [{} for ish in range(self.N_corr_shells)]
for icrsh in range(self.N_corr_shells):
for bn in self.blocnames[self.corr_shells[icrsh][4]]:
dim = self.corr_shells[icrsh][3] # *(1+self.corr_shells[icrsh][4])
self.Hsumk[icrsh][bn] = numpy.zeros([dim, dim], numpy.complex_)
for icrsh in range(self.N_corr_shells):
for ibn, bn in enumerate(self.blocnames[self.corr_shells[icrsh][4]]):
isp = self.names_to_ind[self.corr_shells[icrsh][4]][bn]
for ik in xrange(self.Nk):
MMat = numpy.identity(self.N_Orbitals[ik][isp], numpy.complex_)
MMat = self.Hopping[ik][isp] - (1 - 2 * ibn) * self.hfield * MMat
self.Hsumk[icrsh][bn] += self.BZ_weights[ik] * numpy.dot(
numpy.dot(self.Proj_Mat[ik][isp][icrsh], MMat), # self.Hopping[ik][isp]) ,
self.Proj_Mat[ik][isp][icrsh].conjugate().transpose(),
)
# symmetrisation:
if self.symm_op != 0:
self.Hsumk = self.Symm_corr.symmetrise(self.Hsumk)
# Rotate to local coordinate system:
if self.use_rotations:
for icrsh in xrange(self.N_corr_shells):
for bn in self.Hsumk[icrsh]:
if self.rotmat_timeinv[icrsh] == 1:
self.Hsumk[icrsh][bn] = self.Hsumk[icrsh][bn].conjugate()
# if (self.corr_shells[icrsh][4]==0): self.Hsumk[icrsh][bn] = self.Hsumk[icrsh][bn].conjugate()
self.Hsumk[icrsh][bn] = numpy.dot(
numpy.dot(self.rotmat[icrsh].conjugate().transpose(), self.Hsumk[icrsh][bn]),
self.rotmat[icrsh],
)
# add to matrix:
for ish in xrange(self.N_inequiv_corr_shells):
for bn in eff_atlevels[ish]:
eff_atlevels[ish][bn] += self.Hsumk[self.invshellmap[ish]][bn]
return eff_atlevels
def __initDC(self):
# construct the density matrix dm_imp and double counting arrays
# self.dm_imp = [ {} for i in xrange(self.N_corr_shells)]
self.dc_imp = [{} for i in xrange(self.N_corr_shells)]
for i in xrange(self.N_corr_shells):
l = self.corr_shells[i][3]
for j in xrange(len(self.GFStruct_corr[i])):
self.dc_imp[i]["%s" % self.GFStruct_corr[i][j][0]] = numpy.zeros([l, l], numpy.float_)
self.DCenerg = [0.0 for i in xrange(self.N_corr_shells)]
def SetDC_Lichtenstein(self, sigimp):
"""Sets a double counting term according to Lichtenstein et al. PRL2001"""
assert isinstance(
sigimp, list
), "sigimp has to be a list of impurity self energies for the correlated shells, even if it is of length 1!"
assert len(sigimp) == self.N_inequiv_corr_shells, "give exactly one Sigma for each inequivalent corr. shell!"
for i in xrange(self.N_corr_shells):
l = (self.corr_shells[i][4] + 1) * self.corr_shells[i][3]
for j in xrange(len(self.GFStruct_corr[i])):
self.dc_imp[i]["%s" % self.GFStruct_corr[i][j][0]] = numpy.identity(l, numpy.float_)
# transform the CTQMC blocks to the full matrix:
for icrsh in xrange(self.N_corr_shells):
s = self.shellmap[icrsh] # s is the index of the inequivalent shell corresponding to icrsh
for ibl in range(len(self.GFStruct_Solver[s])):
for i in range(len(self.GFStruct_Solver[s][ibl][1])):
for j in range(len(self.GFStruct_Solver[s][ibl][1])):
bl = self.GFStruct_Solver[s][ibl][0]
ind1 = self.GFStruct_Solver[s][ibl][1][i]
ind2 = self.GFStruct_Solver[s][ibl][1][j]
self.dm_imp[icrsh][self.mapinv[s][bl]][ind1, ind2] = sigimp[s][bl]._data.array[i, j, 0].real
# self energy at smallest matsubara, could be done better
for icrsh in xrange(self.N_corr_shells):
# trace:
Sigtr = 0.0
a_list = [a for a, al in self.GFStruct_corr[icrsh]]
for bl in a_list:
Sigtr += self.dm_imp[icrsh][bl].trace()
for bl in a_list:
self.dc_imp[icrsh][bl] *= Sigtr / (self.corr_shells[icrsh][3] * 2.0)
# self.dc_imp[icrsh]['up'][:,:] += self.dc_imp[icrsh]['down'][:,:]
# self.dc_imp[icrsh]['up'][:,:] /= 2.0
# self.dc_imp[icrsh]['down'][:,:] = self.dc_imp[icrsh]['up'][:,:]
def SetDoubleCounting(self, densmat, U_interact, J_Hund, orb=0, useDCformula=0, useval=None):
"""Sets the double counting term for inequiv orbital orb
useDCformula=0: LDA+U FLL double counting, useDCformula=1: Held's formula.
useDCformula=2: AMF
Be sure that you use the correct interaction Hamiltonian!"""
# if (not hasattr(self,"dc_imp")): self.__initDC()
dm = [{} for i in xrange(self.N_corr_shells)]
for i in xrange(self.N_corr_shells):
l = self.corr_shells[i][3] # *(1+self.corr_shells[i][4])
for j in xrange(len(self.GFStruct_corr[i])):
dm[i]["%s" % self.GFStruct_corr[i][j][0]] = numpy.zeros([l, l], numpy.float_)
for icrsh in xrange(self.N_corr_shells):
iorb = self.shellmap[icrsh] # iorb is the index of the inequivalent shell corresponding to icrsh
if iorb == orb:
# do this orbital
l = self.corr_shells[icrsh][3] # *(1+self.corr_shells[icrsh][4])
for j in xrange(len(self.GFStruct_corr[icrsh])):
self.dc_imp[icrsh]["%s" % self.GFStruct_corr[icrsh][j][0]] = numpy.identity(l, numpy.float_)
# transform the CTQMC blocks to the full matrix:
for ibl in range(len(self.GFStruct_Solver[iorb])):
for i in range(len(self.GFStruct_Solver[iorb][ibl][1])):
for j in range(len(self.GFStruct_Solver[iorb][ibl][1])):
bl = self.GFStruct_Solver[iorb][ibl][0]
ind1 = self.GFStruct_Solver[iorb][ibl][1][i]
ind2 = self.GFStruct_Solver[iorb][ibl][1][j]
dm[icrsh][self.mapinv[iorb][bl]][ind1, ind2] = densmat[bl][
i, j
].real # only real part relevant for trace
M = self.corr_shells[icrsh][3]
Ncr = {}
Ncrtot = 0.0
a_list = [a for a, al in self.GFStruct_corr[icrsh]]
for bl in a_list:
Ncr[bl] = dm[icrsh][bl].trace()
Ncrtot += Ncr[bl]
# average the densities if there is no SP:
if self.SP == 0:
for bl in a_list:
Ncr[bl] = Ncrtot / len(a_list)
# correction for SO: we have only one block in this case, but in DC we need N/2
elif self.SP == 1 and self.SO == 1:
for bl in a_list:
Ncr[bl] = Ncrtot / 2.0
if useval is None:
if useDCformula == 0:
self.DCenerg[icrsh] = U_interact / 2.0 * Ncrtot * (Ncrtot - 1.0)
for bl in a_list:
Uav = U_interact * (Ncrtot - 0.5) - J_Hund * (Ncr[bl] - 0.5)
self.dc_imp[icrsh][bl] *= Uav
self.DCenerg[icrsh] -= J_Hund / 2.0 * (Ncr[bl]) * (Ncr[bl] - 1.0)
MPI.report("DC for shell %(icrsh)i and block %(bl)s = %(Uav)f" % locals())
elif useDCformula == 1:
self.DCenerg[icrsh] = (
(U_interact + J_Hund * (2.0 - (M - 1)) / (2 * M - 1)) / 2.0 * Ncrtot * (Ncrtot - 1.0)
)
for bl in a_list:
# Held's formula, with U_interact the interorbital onsite interaction
Uav = (U_interact + J_Hund * (2.0 - (M - 1)) / (2 * M - 1)) * (Ncrtot - 0.5)
self.dc_imp[icrsh][bl] *= Uav
MPI.report("DC for shell %(icrsh)i and block %(bl)s = %(Uav)f" % locals())
elif useDCformula == 2:
self.DCenerg[icrsh] = 0.5 * U_interact * Ncrtot * Ncrtot
for bl in a_list:
# AMF
Uav = U_interact * (Ncrtot - Ncr[bl] / M) - J_Hund * (Ncr[bl] - Ncr[bl] / M)
self.dc_imp[icrsh][bl] *= Uav
self.DCenerg[icrsh] -= (U_interact + (M - 1) * J_Hund) / M * 0.5 * Ncr[bl] * Ncr[bl]
MPI.report("DC for shell %(icrsh)i and block %(bl)s = %(Uav)f" % locals())
# output:
MPI.report("DC energy for shell %s = %s" % (icrsh, self.DCenerg[icrsh]))
else:
a_list = [a for a, al in self.GFStruct_corr[icrsh]]
for bl in a_list:
self.dc_imp[icrsh][bl] *= useval
self.DCenerg[icrsh] = useval * Ncrtot
# output:
MPI.report("DC for shell %(icrsh)i = %(useval)f" % locals())
MPI.report("DC energy = %s" % self.DCenerg[icrsh])
def find_DC(self, orb, guess, densmat, densreq=None, precision=0.01):
"""searches for DC in order to fulfill charge neutrality.
If densreq is given, then DC is set such that the LOCAL charge of orbital
orb coincides with densreq."""
mu = self.Chemical_Potential
def F(dc):
self.SetDoubleCounting(densmat=densmat, U_interact=0, J_Hund=0, orb=orb, useval=dc)
if densreq is None:
return self.total_density(mu=mu)
else:
return self.extract_Gloc()[orb].total_density()
if densreq is None:
Dens_rel = self.Density_Required - self.charge_below
else:
Dens_rel = densreq
dcnew = Dichotomy.Dichotomy(
Function=F,
xinit=guess,
yvalue=Dens_rel,
Precision_on_y=precision,
Delta_x=0.5,
MaxNbreLoop=100,
xname="Double-Counting",
yname="Total Density",
verbosity=3,
)[0]
return dcnew
def put_Sigma(self, Sigmaimp):
"""Puts the impurity self energies for inequivalent atoms into the class, respects the multiplicity of the atoms."""
assert isinstance(
Sigmaimp, list
), "Sigmaimp has to be a list of Sigmas for the correlated shells, even if it is of length 1!"
assert len(Sigmaimp) == self.N_inequiv_corr_shells, "give exactly one Sigma for each inequivalent corr. shell!"
# init self.Sigmaimp:
if Sigmaimp[0].Note == "ReFreq":
# Real frequency Sigma:
self.Sigmaimp = [
GF(
Name_Block_Generator=[
(a, GFBloc_ReFreq(Indices=al, Mesh=Sigmaimp[0].mesh)) for a, al in self.GFStruct_corr[i]
],
Copy=False,
)
for i in xrange(self.N_corr_shells)
]
self.Sigmaimp[0].Note = "ReFreq"
else:
# Imaginary frequency Sigma:
self.Sigmaimp = [
GF(
Name_Block_Generator=[
(a, GFBloc_ImFreq(Indices=al, Mesh=Sigmaimp[0].mesh)) for a, al in self.GFStruct_corr[i]
],
Copy=False,
)
for i in xrange(self.N_corr_shells)
]
# transform the CTQMC blocks to the full matrix:
for icrsh in xrange(self.N_corr_shells):
s = self.shellmap[icrsh] # s is the index of the inequivalent shell corresponding to icrsh
for ibl in range(len(self.GFStruct_Solver[s])):
for i in range(len(self.GFStruct_Solver[s][ibl][1])):
for j in range(len(self.GFStruct_Solver[s][ibl][1])):
bl = self.GFStruct_Solver[s][ibl][0]
ind1 = self.GFStruct_Solver[s][ibl][1][i]
ind2 = self.GFStruct_Solver[s][ibl][1][j]
self.Sigmaimp[icrsh][self.mapinv[s][bl]][ind1, ind2] <<= Sigmaimp[s][bl][ind1, ind2]
# rotation from local to global coordinate system:
if self.use_rotations:
for icrsh in xrange(self.N_corr_shells):
for sig, gf in self.Sigmaimp[icrsh]:
self.Sigmaimp[icrsh][sig] <<= self.rotloc(icrsh, gf, direction="toGlobal")
def add_DC(self):
"""Substracts the double counting term from the impurity self energy."""
# Be careful: Sigmaimp is already in the global coordinate system!!
sres = [s.copy() for s in self.Sigmaimp]
for icrsh in xrange(self.N_corr_shells):
for bl, gf in sres[icrsh]:
dccont = numpy.dot(
self.rotmat[icrsh], numpy.dot(self.dc_imp[icrsh][bl], self.rotmat[icrsh].conjugate().transpose())
)
sres[icrsh][bl] -= dccont
return sres
def set_mu(self, mu):
"""Sets a new chemical potential"""
self.Chemical_Potential = mu
# print "Chemical potential in SumK set to ",mu
def sorts_of_atoms(self, lst):
"""
This routine should determine the number of sorts in the double list lst
"""
sortlst = [lst[i][1] for i in xrange(len(lst))]
sortlst.sort()
sorts = 1
for i in xrange(len(sortlst) - 1):
if sortlst[i + 1] > sortlst[i]:
sorts += 1
return sorts
def number_of_atoms(self, lst):
"""
This routine should determine the number of atoms in the double list lst
"""
atomlst = [lst[i][0] for i in xrange(len(lst))]
atomlst.sort()
atoms = 1
for i in xrange(len(atomlst) - 1):
if atomlst[i + 1] > atomlst[i]:
atoms += 1
return atoms
def inequiv_shells(self, lst):
"""
The number of inequivalent shells is calculated from lst, and a mapping is given as
map(i_corr_shells) = i_inequiv_corr_shells
invmap(i_inequiv_corr_shells) = i_corr_shells
in order to put the Self energies to all equivalent shells, and for extracting Gloc
"""
tmp = []
self.shellmap = [0 for i in range(len(lst))]
self.invshellmap = [0]
self.N_inequiv_corr_shells = 1
tmp.append(lst[0][1:3])
if len(lst) > 1:
for i in range(len(lst) - 1):
fnd = False
for j in range(self.N_inequiv_corr_shells):
if tmp[j] == lst[i + 1][1:3]:
fnd = True
self.shellmap[i + 1] = j
if fnd == False:
self.shellmap[i + 1] = self.N_inequiv_corr_shells
self.N_inequiv_corr_shells += 1
tmp.append(lst[i + 1][1:3])
self.invshellmap.append(i + 1)
def total_density(self, mu):
"""
Calculates the total charge for the energy window for a given mu. Since in general N_Orbitals depends on k,
the calculation is done in the following order:
G_aa'(k,iw) -> n(k) = Tr G_aa'(k,iw) -> sum_k n_k
mu: chemical potential
The calculation is done in the global coordinate system, if distinction is made between local/global!
"""
dens = 0.0
ikarray = numpy.array(range(self.Nk))
for ik in MPI.slice_array(ikarray):
S = self.latticeGF_Matsubara(ik=ik, mu=mu)
dens += self.BZ_weights[ik] * S.total_density()
# collect data from MPI:
dens = MPI.all_reduce(MPI.world, dens, lambda x, y: x + y)
MPI.barrier()
return dens
def find_mu(self, precision=0.01):
"""Searches for mu in order to give the desired charge
A desired precision can be specified in precision."""
F = lambda mu: self.total_density(mu=mu)
Dens_rel = self.Density_Required - self.charge_below
self.Chemical_Potential = Dichotomy.Dichotomy(
Function=F,
xinit=self.Chemical_Potential,
yvalue=Dens_rel,
Precision_on_y=precision,
Delta_x=0.5,
MaxNbreLoop=100,
xname="Chemical_Potential",
yname="Total Density",
verbosity=3,
)[0]
return self.Chemical_Potential
def find_mu_nonint(self, densreq, orb=None, Beta=40, precision=0.01):
def F(mu):
# gnonint = self.nonint_G(Beta=Beta,mu=mu)
gnonint = self.extract_Gloc(mu=mu, withSigma=False)
if orb is None:
dens = 0.0
for ish in range(self.N_inequiv_corr_shells):
dens += gnonint[ish].total_density()
else:
dens = gnonint[orb].total_density()
return dens
self.Chemical_Potential = Dichotomy.Dichotomy(
Function=F,
xinit=self.Chemical_Potential,
yvalue=densreq,
Precision_on_y=precision,
Delta_x=0.5,
MaxNbreLoop=100,
xname="Chemical_Potential",
yname="Local Density",
verbosity=3,
)[0]
return self.Chemical_Potential
def extract_Gloc(self, mu=None, withSigma=True):
"""
extracts the local downfolded Green function at the chemical potential of the class.
At the end, the local G is rotated from the gloabl coordinate system to the local system.
if withSigma = False: Sigma is not included => non-interacting local GF
"""
if mu is None:
mu = self.Chemical_Potential
Gloc = [self.Sigmaimp[icrsh].copy() for icrsh in xrange(self.N_corr_shells)] # this list will be returned
for icrsh in xrange(self.N_corr_shells):
Gloc[icrsh].zero() # initialize to zero
ikarray = numpy.array(range(self.Nk))
for ik in MPI.slice_array(ikarray):
S = self.latticeGF_Matsubara(ik=ik, mu=mu, withSigma=withSigma)
S *= self.BZ_weights[ik]
for icrsh in xrange(self.N_corr_shells):
tmp = Gloc[icrsh].copy() # init temporary storage
for sig, gf in tmp:
tmp[sig] <<= self.downfold(ik, icrsh, sig, S[sig], gf)
Gloc[icrsh] += tmp
# collect data from MPI:
for icrsh in xrange(self.N_corr_shells):
Gloc[icrsh] <<= MPI.all_reduce(MPI.world, Gloc[icrsh], lambda x, y: x + y)
MPI.barrier()
# Gloc[:] is now the sum over k projected to the local orbitals.
# here comes the symmetrisation, if needed:
if self.symm_op != 0:
Gloc = self.Symm_corr.symmetrise(Gloc)
# Gloc is rotated to the local coordinate system:
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")
# transform to CTQMC blocks:
Glocret = [
GF(
Name_Block_Generator=[
(a, GFBloc_ImFreq(Indices=al, Mesh=Gloc[0].mesh)) for a, al in self.GFStruct_Solver[i]
],
Copy=False,
)
for i in xrange(self.N_inequiv_corr_shells)
]
for ish in xrange(self.N_inequiv_corr_shells):
for ibl in range(len(self.GFStruct_Solver[ish])):
for i in range(len(self.GFStruct_Solver[ish][ibl][1])):
for j in range(len(self.GFStruct_Solver[ish][ibl][1])):
bl = self.GFStruct_Solver[ish][ibl][0]
ind1 = self.GFStruct_Solver[ish][ibl][1][i]
ind2 = self.GFStruct_Solver[ish][ibl][1][j]
Glocret[ish][bl][ind1, ind2] <<= Gloc[self.invshellmap[ish]][self.mapinv[ish][bl]][ind1, ind2]
# return only the inequivalent shells:
return Glocret
def calc_DensityCorrection(self, Filename="densmat.dat"):
""" Calculates the density correction in order to feed it back to the DFT calculations."""
assert type(Filename) == StringType, "Filename has to be a string!"
ntoi = self.names_to_ind[self.SO]
bln = self.blocnames[self.SO]
# Set up deltaN:
deltaN = {}
for ib in bln:
deltaN[ib] = [
numpy.zeros([self.N_Orbitals[ik][ntoi[ib]], self.N_Orbitals[ik][ntoi[ib]]], numpy.complex_)
for ik in range(self.Nk)
]
ikarray = numpy.array(range(self.Nk))
dens = {}
for ib in bln:
dens[ib] = 0.0
for ik in MPI.slice_array(ikarray):
S = self.latticeGF_Matsubara(ik=ik, mu=self.Chemical_Potential)
for sig, g in S:
deltaN[sig][ik] = S[sig].density()
dens[sig] += self.BZ_weights[ik] * S[sig].total_density()
# put MPI Barrier:
for sig in deltaN:
for ik in range(self.Nk):
deltaN[sig][ik] = MPI.all_reduce(MPI.world, deltaN[sig][ik], lambda x, y: x + y)
dens[sig] = MPI.all_reduce(MPI.world, dens[sig], lambda x, y: x + y)
MPI.barrier()
# now save to file:
if MPI.IS_MASTER_NODE():
if self.SP == 0:
f = open(Filename, "w")
else:
f = open(Filename + "up", "w")
f1 = open(Filename + "dn", "w")
# write chemical potential (in Rydberg):
f.write("%.14f\n" % (self.Chemical_Potential / self.EnergyUnit))
if self.SP != 0:
f1.write("%.14f\n" % (self.Chemical_Potential / self.EnergyUnit))
# write beta in ryderg-1
f.write("%.14f\n" % (S.Beta * self.EnergyUnit))
if self.SP != 0:
f1.write("%.14f\n" % (S.Beta * self.EnergyUnit))
if self.SP == 0:
for ik in range(self.Nk):
f.write("%s\n" % self.N_Orbitals[ik][0])
for inu in range(self.N_Orbitals[ik][0]):
for imu in range(self.N_Orbitals[ik][0]):
valre = (deltaN["up"][ik][inu, imu].real + deltaN["down"][ik][inu, imu].real) / 2.0
valim = (deltaN["up"][ik][inu, imu].imag + deltaN["down"][ik][inu, imu].imag) / 2.0
f.write("%.14f %.14f " % (valre, valim))
f.write("\n")
f.write("\n")
f.close()
elif (self.SP == 1) and (self.SO == 0):
for ik in range(self.Nk):
f.write("%s\n" % self.N_Orbitals[ik][0])
for inu in range(self.N_Orbitals[ik][0]):
for imu in range(self.N_Orbitals[ik][0]):
f.write(
"%.14f %.14f " % (deltaN["up"][ik][inu, imu].real, deltaN["up"][ik][inu, imu].imag)
)
f.write("\n")
f.write("\n")
f.close()
for ik in range(self.Nk):
f1.write("%s\n" % self.N_Orbitals[ik][1])
for inu in range(self.N_Orbitals[ik][1]):
for imu in range(self.N_Orbitals[ik][1]):
f1.write(
"%.14f %.14f " % (deltaN["down"][ik][inu, imu].real, deltaN["down"][ik][inu, imu].imag)
)
f1.write("\n")
f1.write("\n")
f1.close()
else:
for ik in range(self.Nk):
f.write("%s\n" % self.N_Orbitals[ik][0])
for inu in range(self.N_Orbitals[ik][0]):
for imu in range(self.N_Orbitals[ik][0]):
f.write(
"%.14f %.14f " % (deltaN["ud"][ik][inu, imu].real, deltaN["ud"][ik][inu, imu].imag)
)
f.write("\n")
f.write("\n")
f.close()
for ik in range(self.Nk):
f1.write("%s\n" % self.N_Orbitals[ik][0])
for inu in range(self.N_Orbitals[ik][0]):
for imu in range(self.N_Orbitals[ik][0]):
f1.write(
"%.14f %.14f " % (deltaN["ud"][ik][inu, imu].real, deltaN["ud"][ik][inu, imu].imag)
)
f1.write("\n")
f1.write("\n")
f1.close()
return deltaN, dens
def __init__(self, HDFfile, mu = 0.0, hfield = 0.0, UseLDABlocs = False, LDAdata = 'SumK_LDA', Symmcorrdata = 'SymmCorr',
ParProjdata = 'SumK_LDA_ParProj', Symmpardata = 'SymmPar', Bandsdata = 'SumK_LDA_Bands'):
"""
Initialises the class from data previously stored into an HDF5
"""
if not (type(HDFfile)==StringType):
MPI.report("Give a string for the HDF5 filename to read the input!")
else:
self.HDFfile = HDFfile
self.LDAdata = LDAdata
self.ParProjdata = ParProjdata
self.Bandsdata = Bandsdata
self.Symmpardata = Symmpardata
self.Symmcorrdata = Symmcorrdata
self.blocnames= [ ['up','down'], ['ud'] ]
self.NspinblocsGF = [2,1]
self.Gupf = None
self.hfield = hfield
# read input from HDF:
thingstoread = ['EnergyUnit','Nk','k_dep_projection','SP','SO','charge_below','Density_Required',
'symm_op','N_shells','shells','N_corr_shells','corr_shells','use_rotations','rotmat','rotmat_timeinv','Nreps',
'dim_reps','T','N_Orbitals','Proj_Mat','BZ_weights','Hopping']
optionalthings = ['GFStruct_Solver','mapinv','map','Chemical_Potential','dc_imp','DCenerg','deg_shells']
#ar=HDF_Archive(self.HDFfile,'a')
#del ar
self.retval = self.read_input_from_HDF(SubGrp=self.LDAdata,thingstoread=thingstoread,optionalthings=optionalthings)
#ar=HDF_Archive(self.HDFfile,'a')
#del ar
if (self.SO) and (abs(self.hfield)>0.000001):
self.hfield=0.0
MPI.report("For SO, the external magnetic field is not implemented, setting it to 0!!")
self.inequiv_shells(self.corr_shells) # determine the number of inequivalent correlated shells
# field to convert blocnames to indices
self.names_to_ind = [{}, {}]
for ibl in range(2):
for inm in range(self.NspinblocsGF[ibl]):
self.names_to_ind[ibl][self.blocnames[ibl][inm]] = inm * self.SP #(self.Nspinblocs-1)
# GF structure used for the local things in the k sums
self.GFStruct_corr = [ [ (al, range( self.corr_shells[i][3])) for al in self.blocnames[self.corr_shells[i][4]] ]
for i in xrange(self.N_corr_shells) ]
if not (self.retval['GFStruct_Solver']):
# No GFStruct was stored in HDF, so first set a standard one:
self.GFStruct_Solver = [ [ (al, range( self.corr_shells[self.invshellmap[i]][3]) )
for al in self.blocnames[self.corr_shells[self.invshellmap[i]][4]] ]
for i in xrange(self.N_inequiv_corr_shells) ]
self.map = [ {} for i in xrange(self.N_inequiv_corr_shells) ]
self.mapinv = [ {} for i in xrange(self.N_inequiv_corr_shells) ]
for i in xrange(self.N_inequiv_corr_shells):
for al in self.blocnames[self.corr_shells[self.invshellmap[i]][4]]:
self.map[i][al] = [al for j in range( self.corr_shells[self.invshellmap[i]][3] ) ]
self.mapinv[i][al] = al
if not (self.retval['dc_imp']):
# init the double counting:
self.__initDC()
if not (self.retval['Chemical_Potential']):
self.Chemical_Potential = mu
if not (self.retval['deg_shells']):
self.deg_shells = [ [] for i in range(self.N_inequiv_corr_shells)]
if self.symm_op:
#MPI.report("Do the init for symm:")
self.Symm_corr = Symmetry(HDFfile,subgroup=self.Symmcorrdata)
# determine the smallest blocs, if wanted:
if (UseLDABlocs): dm=self.analyse_BS()
# now save things again to HDF5:
if (MPI.IS_MASTER_NODE()):
ar=HDF_Archive(self.HDFfile,'a')
ar[self.LDAdata]['hfield'] = self.hfield
del ar
self.save()
