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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
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
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]
bln = self.blocnames[self.SO]
bln = self.block_names[self.SO]
if (not hasattr(self,"Sigma_imp")): with_Sigma=False
if (with_Sigma):
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()
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):
# first setting up of Gupf_refreq
@ -122,7 +122,7 @@ class SumkLDATools(SumkLDA):
if (with_Sigma):
glist = lambda : [ GfReFreq(indices = al, mesh =self.Sigma_imp[0].mesh) for a,al in gf_struct]
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.zero()
@ -137,7 +137,7 @@ class SumkLDATools(SumkLDA):
if (with_Sigma):
glist = lambda : [ GfReFreq(indices = al, mesh =self.Sigma_imp[0].mesh) for a,al in gf_struct]
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.zero()
@ -167,8 +167,9 @@ class SumkLDATools(SumkLDA):
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 = {}
for bn in self.block_names[self.SO]:
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]]:
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_)
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:
Gloc = []
for icrsh in range(self.n_corr_shells):
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))
for icrsh in xrange(self.n_corr_shells): Gloc[icrsh].zero() # initialize to zero
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]
# non-projected DOS
@ -227,19 +228,19 @@ class SumkLDATools(SumkLDA):
if (mpi.is_master_node()):
for bn in self.block_names[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]))
for i in range(n_om): f.write("%s %s\n"%(om_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]))
for i in range(n_om): f.write("%s %s\n"%(om_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]))
for iom in range(n_om): f.write("%s %s\n"%(om_mesh[iom],DOSproj_orb[ish][bn][iom,i,j]))
f.close()
@ -287,7 +288,7 @@ class SumkLDATools(SumkLDA):
for bn in self.block_names[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_)
DOSproj_orb[ish][bn] = numpy.zeros([n_om,dl,dl],numpy.float_)
ikarray=numpy.array(range(self.n_k))
@ -344,7 +345,7 @@ class SumkLDATools(SumkLDA):
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]))
for iom in range(n_om): f.write("%s %s\n"%(Msh[iom],DOSproj_orb[ish][bn][iom,i,j]))
f.close()
@ -539,7 +540,7 @@ class SumkLDATools(SumkLDA):
# now initialize the GF with the mesh
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.load(filename)