LCPQ/dft_tools
3
0
Fork 0
mirror of https://github.com/triqs/dft_tools synced 2024-12-21 11:53:41 +01:00
Code Issues Releases Wiki Activity

Fix bugs in sumk_lda_tools.py

Browse Source 
This is again a merge of Leonid's and Markus' changes.
It must be checked! I had to make some choices!

  modified:   python/sumk_lda_tools.py
This commit is contained in:
Michel Ferrero 2014-01-21 16:47:45 +01:00
parent 2d5cf0abc7
commit 8db8a52eaa
1 changed files with 102 additions and 50 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

152
python/sumk_lda_tools.py
View File

@ -42,8 +42,8 @@ def read_fortran_file (filename):
import os.path
if not(os.path.exists(filename)) : raise IOError, "File %s does not exists"%filename
for line in open(filename,'r') :
for x in line.replace('D','E').split() :
yield string.atof(x)
for x in line.replace('D','E').split() :
yield string.atof(x)
class SumkLDATools(SumkLDA):
@ -99,22 +99,21 @@ 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
assert self.Sigma_imp[0].note == 'ReFreq', "Real frequency Sigma needed for lattice_gf_realfreq!"
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):
if (self.Gupf_refreq is None):
# first setting up of Gupf_refreq
BS = [ range(self.n_orbitals[ik,ntoi[ib]]) for ib in bln ]
gf_struct = [ (bln[ib], BS[ib]) for ib in range(self.n_spin_blocks_gf[self.SO]) ]
@ -122,7 +121,7 @@ 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 +136,7 @@ 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()
@ -165,9 +164,10 @@ class SumkLDATools(SumkLDA):
def check_input_dos(self, om_min, om_max, n_om, beta=10, broadening=0.01):
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]:
@ -179,22 +179,20 @@ 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_)
for i in range(n_om): mesh[i] = om_min + delta_om * i
DOSproj_orb[icrsh][bn] = numpy.zeros([n_om,dl,dl],numpy.float_)
# 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 +225,19 @@ 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()
@ -274,7 +272,7 @@ class SumkLDATools(SumkLDA):
for ish in xrange(self.n_shells)]
for ish in range(self.n_shells): Gproj[ish].zero()
Msh = [x for x in self.Sigma_imp[0].mesh]
Msh = [x.real for x in self.Sigma_imp[0].mesh]
n_om = len(Msh)
DOS = {}
@ -287,7 +285,7 @@ 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))
@ -325,7 +323,7 @@ class SumkLDATools(SumkLDA):
for sig,gf in Gproj[ish]:
for iom in range(n_om): DOSproj[ish][sig][iom] += gf.data[iom,:,:].imag.trace()/(-3.1415926535)
DOSproj_orb[ish][sig][:,:,:] += gf.data[:,:,:].imag / (-3.1415926535)
if (mpi.is_master_node()):
# output to files
@ -344,7 +342,7 @@ 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()
@ -514,38 +512,93 @@ class SumkLDATools(SumkLDA):
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."""
def constr_Sigma_real_axis(self, filename, hdf=True, hdf_dataset='SigmaReFreq',n_om=0,orb=0, tol_mesh=1e-6):
"""Uses Data from files to construct Sigma (or GF) on the real axis."""
if not hdf:
# read sigma from text files
#first get the mesh out of one of the files:
if (len(self.gf_struct_solver[orb][0][1])==1):
Fname = filename+'_'+self.gf_struct_solver[orb][0][0]+'.dat'
else:
Fname = filename+'_'+self.gf_struct_solver[orb][0][0]+'/'+str(self.gf_struct_solver[orb][0][1][0])+'_'+str(self.gf_struct_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 "SumkLDA.read_Sigma_ME : reading mesh failed!"
R.close()
# check whether the mesh is uniform
bin = (mesh[n_om-1]-mesh[0])/(n_om-1)
for i in xrange(n_om):
assert abs(i*bin+mesh[0]-mesh[i]) < tol_mesh, 'constr_Sigma_ME: real-axis mesh is non-uniform!'
# construct Sigma
a_list = [a 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)
#read Sigma
#first get the mesh out of one of the files:
if (len(self.gf_struct_solver[orb][0][1])==1):
Fname = filename+'_'+self.gf_struct_solver[orb][0][0]+'.dat'
for i,g in SigmaME:
mesh=[w for w in g.mesh]
for iL in g.indices:
for iR in g.indices:
if (len(g.indices) == 1):
Fname = filename+'_%s'%(i)+'.dat'
else:
Fname = 'SigmaME_'+'%s'%(i)+'_%s'%(iL)+'_%s'%(iR)+'.dat'
R = read_fortran_file(Fname)
try:
for iom in xrange(n_om):
sk = R.next()
rsig = R.next()
isig = R.next()
g.data[iom,iL,iR]=rsig+1j*isig
except StopIteration : # a more explicit error if the file is corrupted.
raise "SumkLDA.read_Sigma_ME : reading Sigma from file failed!"
R.close()
else:
Fname = filename+'_'+self.gf_struct_solver[orb][0][0]+'/'+str(self.gf_struct_solver[orb][0][1][0])+'_'+str(self.gf_struct_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 "SumkLDA.read_Sigma_ME : reading file failed!"
R.close()
# read sigma from hdf
omega_min=0.0
omega_max=0.0
n_om=0
if (mpi.is_master_node()):
ar = HDFArchive(filename)
SigmaME = ar[hdf_dataset]
del ar
# we need some parameters to construct Sigma on other nodes
omega_min=SigmaME.mesh.omega_min
omega_max=SigmaME.mesh.omega_max
n_om=len(SigmaME.mesh)
omega_min=mpi.bcast(omega_min)
omega_max=mpi.bcast(omega_max)
n_om=mpi.bcast(n_om)
mpi.barrier()
# construct Sigma on other nodes
if (not mpi.is_master_node()):
a_list = [a for a,al in self.gf_struct_solver[orb]]
glist = lambda : [ GfReFreq(indices = al, window=(omega_min,omega_max),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)
# pass SigmaME to other nodes
SigmaME = mpi.bcast(SigmaME)
mpi.barrier()
# 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] ]
SigmaME = BlockGf(name_list = a_list, block_list = glist(),make_copies=False)
SigmaME.load(filename)
SigmaME.note='ReFreq'
return SigmaME
def partial_charges(self,beta=40):
@ -622,4 +675,3 @@ class SumkLDATools(SumkLDA):
return dens_mat