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bugfix for real frequency Greens functions

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modified:   python/sumk_lda_tools.py
This commit is contained in:
aichhorn 2013-12-30 12:19:34 +01:00
parent 3d82fafda8
commit b7dca200ec
1 changed files with 20 additions and 19 deletions
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39
python/sumk_lda_tools.py
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@ -99,20 +99,20 @@ class SumkLDATools(SumkLDA):
return gf_rotated return gf_rotated
def lattice_gf_realfreq(self, ik, mu, broadening, mesh=None, beta=40, with_Sigma=True): def lattice_gf_realfreq(self, ik, mu, broadening, mesh=None, with_Sigma=True):
"""Calculates the lattice Green function on the real frequency axis. If self energy is """Calculates the lattice Green function on the real frequency axis. If self energy is
present and with_Sigma=True, the mesh is taken from Sigma. Otherwise, the mesh has to be given.""" present and with_Sigma=True, the mesh is taken from Sigma. Otherwise, the mesh has to be given."""
ntoi = self.names_to_ind[self.SO] ntoi = self.names_to_ind[self.SO]
bln = self.blocnames[self.SO] bln = self.block_names[self.SO]
if (not hasattr(self,"Sigma_imp")): with_Sigma=False if (not hasattr(self,"Sigma_imp")): with_Sigma=False
if (with_Sigma): if (with_Sigma):
assert type(self.Sigma_imp[0]) == GfReFreq, "Real frequency Sigma needed for lattice_gf_realfreq!" assert type(self.Sigma_imp[0]) == GfReFreq, "Real frequency Sigma needed for lattice_gf_realfreq!"
beta = self.Sigma_imp[0].mesh.beta #beta = self.Sigma_imp[0].mesh.beta
stmp = self.add_dc() stmp = self.add_dc()
else: else:
assert (not (mesh is None)),"Without Sigma, give the mesh for lattice_gf_realfreq!" assert (not (mesh is None)),"Without Sigma, give the mesh=(om_min,om_max,n_points) for lattice_gf_realfreq!"
if (self.Gupf_refreq is None): if (self.Gupf_refreq is None):
# first setting up of Gupf_refreq # first setting up of Gupf_refreq
@ -122,7 +122,7 @@ class SumkLDATools(SumkLDA):
if (with_Sigma): if (with_Sigma):
glist = lambda : [ GfReFreq(indices = al, mesh =self.Sigma_imp[0].mesh) for a,al in gf_struct] glist = lambda : [ GfReFreq(indices = al, mesh =self.Sigma_imp[0].mesh) for a,al in gf_struct]
else: else:
glist = lambda : [ GfReFreq(indices = al, beta = beta, mesh_array = mesh) for a,al in gf_struct] glist = lambda : [ GfReFreq(indices = al, window=(mesh[0],mesh[1]),n_points=mesh[2]) for a,al in gf_struct]
self.Gupf_refreq = BlockGf(name_list = a_list, block_list = glist(),make_copies=False) self.Gupf_refreq = BlockGf(name_list = a_list, block_list = glist(),make_copies=False)
self.Gupf_refreq.zero() self.Gupf_refreq.zero()
@ -137,7 +137,7 @@ class SumkLDATools(SumkLDA):
if (with_Sigma): if (with_Sigma):
glist = lambda : [ GfReFreq(indices = al, mesh =self.Sigma_imp[0].mesh) for a,al in gf_struct] glist = lambda : [ GfReFreq(indices = al, mesh =self.Sigma_imp[0].mesh) for a,al in gf_struct]
else: else:
glist = lambda : [ GfReFreq(indices = al, beta = beta, mesh_array = mesh) for a,al in gf_struct] glist = lambda : [ GfReFreq(indices = al, window=(mesh[0],mesh[1]),n_points=mesh[2]) for a,al in gf_struct]
self.Gupf_refreq = BlockGf(name_list = a_list, block_list = glist(),make_copies=False) self.Gupf_refreq = BlockGf(name_list = a_list, block_list = glist(),make_copies=False)
self.Gupf_refreq.zero() self.Gupf_refreq.zero()
@ -167,8 +167,9 @@ class SumkLDATools(SumkLDA):
delta_om = (om_max-om_min)/(n_om-1) delta_om = (om_max-om_min)/(n_om-1)
mesh = numpy.zeros([n_om],numpy.float_) om_mesh = numpy.zeros([n_om],numpy.float_)
for i in range(n_om): om_mesh[i] = om_min + delta_om * i
DOS = {} DOS = {}
for bn in self.block_names[self.SO]: for bn in self.block_names[self.SO]:
DOS[bn] = numpy.zeros([n_om],numpy.float_) DOS[bn] = numpy.zeros([n_om],numpy.float_)
@ -179,22 +180,22 @@ class SumkLDATools(SumkLDA):
for bn in self.block_names[self.corr_shells[self.invshellmap[icrsh]][4]]: for bn in self.block_names[self.corr_shells[self.invshellmap[icrsh]][4]]:
dl = self.corr_shells[self.invshellmap[icrsh]][3] dl = self.corr_shells[self.invshellmap[icrsh]][3]
DOSproj[icrsh][bn] = numpy.zeros([n_om],numpy.float_) DOSproj[icrsh][bn] = numpy.zeros([n_om],numpy.float_)
DOSproj_orb[icrsh][bn] = numpy.zeros([dl,dl,n_om],numpy.float_) DOSproj_orb[icrsh][bn] = numpy.zeros([n_om,dl,dl],numpy.float_)
for i in range(n_om): mesh[i] = om_min + delta_om * i
# init: # init:
Gloc = [] Gloc = []
for icrsh in range(self.n_corr_shells): for icrsh in range(self.n_corr_shells):
b_list = [a for a,al in self.gf_struct_corr[icrsh]] b_list = [a for a,al in self.gf_struct_corr[icrsh]]
glist = lambda : [ GfReFreq(indices = al, beta = beta, mesh_array = mesh) for a,al in self.gf_struct_corr[icrsh]] #glist = lambda : [ GfReFreq(indices = al, beta = beta, mesh_array = mesh) for a,al in self.gf_struct_corr[icrsh]]
glist = lambda : [ GfReFreq(indices = al, window = (om_min,om_max), n_points = n_om) for a,al in self.gf_struct_corr[icrsh]]
Gloc.append(BlockGf(name_list = b_list, block_list = glist(),make_copies=False)) Gloc.append(BlockGf(name_list = b_list, block_list = glist(),make_copies=False))
for icrsh in xrange(self.n_corr_shells): Gloc[icrsh].zero() # initialize to zero for icrsh in xrange(self.n_corr_shells): Gloc[icrsh].zero() # initialize to zero
for ik in xrange(self.n_k): for ik in xrange(self.n_k):
Gupf=self.lattice_gf_realfreq(ik=ik,mu=self.chemical_potential,broadening=broadening,beta=beta,mesh=mesh,with_Sigma=False) Gupf=self.lattice_gf_realfreq(ik=ik,mu=self.chemical_potential,broadening=broadening,mesh=(om_min,om_max,n_om),with_Sigma=False)
Gupf *= self.bz_weights[ik] Gupf *= self.bz_weights[ik]
# non-projected DOS # non-projected DOS
@ -227,19 +228,19 @@ class SumkLDATools(SumkLDA):
if (mpi.is_master_node()): if (mpi.is_master_node()):
for bn in self.block_names[self.SO]: for bn in self.block_names[self.SO]:
f=open('DOS%s.dat'%bn, 'w') f=open('DOS%s.dat'%bn, 'w')
for i in range(n_om): f.write("%s %s\n"%(mesh[i],DOS[bn][i])) for i in range(n_om): f.write("%s %s\n"%(om_mesh[i],DOS[bn][i]))
f.close() f.close()
for ish in range(self.n_inequiv_corr_shells): for ish in range(self.n_inequiv_corr_shells):
f=open('DOS%s_proj%s.dat'%(bn,ish),'w') 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])) for i in range(n_om): f.write("%s %s\n"%(om_mesh[i],DOSproj[ish][bn][i]))
f.close() f.close()
for i in range(self.corr_shells[self.invshellmap[ish]][3]): for i in range(self.corr_shells[self.invshellmap[ish]][3]):
for j in range(i,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' Fname = 'DOS'+bn+'_proj'+str(ish)+'_'+str(i)+'_'+str(j)+'.dat'
f=open(Fname,'w') f=open(Fname,'w')
for iom in range(n_om): f.write("%s %s\n"%(mesh[iom],DOSproj_orb[ish][bn][i,j,iom])) for iom in range(n_om): f.write("%s %s\n"%(om_mesh[iom],DOSproj_orb[ish][bn][iom,i,j]))
f.close() f.close()
@ -287,7 +288,7 @@ class SumkLDATools(SumkLDA):
for bn in self.block_names[self.SO]: for bn in self.block_names[self.SO]:
dl = self.shells[ish][3] dl = self.shells[ish][3]
DOSproj[ish][bn] = numpy.zeros([n_om],numpy.float_) DOSproj[ish][bn] = numpy.zeros([n_om],numpy.float_)
DOSproj_orb[ish][bn] = numpy.zeros([dl,dl,n_om],numpy.float_) DOSproj_orb[ish][bn] = numpy.zeros([n_om,dl,dl],numpy.float_)
ikarray=numpy.array(range(self.n_k)) ikarray=numpy.array(range(self.n_k))
@ -344,7 +345,7 @@ class SumkLDATools(SumkLDA):
for j in range(i,self.shells[ish][3]): for j in range(i,self.shells[ish][3]):
Fname = './DOScorr'+bn+'_proj'+str(ish)+'_'+str(i)+'_'+str(j)+'.dat' Fname = './DOScorr'+bn+'_proj'+str(ish)+'_'+str(i)+'_'+str(j)+'.dat'
f=open(Fname,'w') f=open(Fname,'w')
for iom in range(n_om): f.write("%s %s\n"%(Msh[iom],DOSproj_orb[ish][bn][i,j,iom])) for iom in range(n_om): f.write("%s %s\n"%(Msh[iom],DOSproj_orb[ish][bn][iom,i,j]))
f.close() f.close()
@ -539,7 +540,7 @@ class SumkLDATools(SumkLDA):
# now initialize the GF with the mesh # now initialize the GF with the mesh
a_list = [a for a,al in self.gf_struct_solver[orb]] a_list = [a for a,al in self.gf_struct_solver[orb]]
glist = lambda : [ GfReFreq(indices = al, beta = beta, mesh_array = mesh) for a,al in self.gf_struct_solver[orb] ] glist = lambda : [ GfReFreq(indices = al, window=(mesh[0],mesh[n_om-1]),n_points=n_om) for a,al in self.gf_struct_solver[orb] ]
SigmaME = BlockGf(name_list = a_list, block_list = glist(),make_copies=False) SigmaME = BlockGf(name_list = a_list, block_list = glist(),make_copies=False)
SigmaME.load(filename) SigmaME.load(filename)