mirror of
https://github.com/triqs/dft_tools
synced 2024-06-02 11:25:29 +02:00
Moved out text file reading of Sigma from sumk_lda_tools
This commit is contained in:
Priyanka Seth
parent
9793daf86b
commit
4ae17571a9
92
python/build_sigma_from_txt.py
Normal file
92
python/build_sigma_from_txt.py
Normal file
|
|
@ -0,0 +1,92 @@
|
|||
# FIXME MOVE OUT OF HERE! THIS IS TEXT FILE READING!
|
||||
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: # then read sigma from text files
|
||||
|
||||
# first get the mesh out of any one of the files:
|
||||
bl = self.gf_struct_solver[orb].items()[0][0] # block name
|
||||
ol = self.gf_struct_solver[orb].items()[0][1] # list of orbital indices
|
||||
if (len(ol)==1): # if blocks are of size one
|
||||
Fname = filename+'_'+bl+'.dat'
|
||||
else:
|
||||
Fname = filename+'_'+bl+'/'+str(ol[0])+'_'+str(ol[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].iteritems()]
|
||||
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].iteritems()]
|
||||
SigmaME = BlockGf(name_list = a_list, block_list = glist(),make_copies=False)
|
||||
|
||||
#read Sigma
|
||||
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: # 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
|
||||
|
||||
#OTHER SOLUTION FIXME
|
||||
#else:
|
||||
# SigmaME=0
|
||||
#SigmaME = mpi.broadcast..
|
||||
|
||||
# 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].iteritems()]
|
||||
glist = lambda : [ GfReFreq(indices = al, window=(omega_min,omega_max),n_points=n_om) for a,al in self.gf_struct_solver[orb].iteritems()]
|
||||
SigmaME = BlockGf(name_list = a_list, block_list = glist(),make_copies=False)
|
||||
# pass SigmaME to other nodes
|
||||
SigmaME = mpi.bcast(SigmaME)
|
||||
mpi.barrier()
|
||||
|
||||
SigmaME.note='ReFreq'
|
||||
|
||||
return SigmaME
|
||||
|
|
@ -508,100 +508,6 @@ class SumkLDATools(SumkLDA):
|
|||
|
||||
f.close()
|
||||
|
||||
# FIXME MOVE OUT OF HERE! THIS IS TEXT FILE READING!
|
||||
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: # then read sigma from text files
|
||||
|
||||
# first get the mesh out of any one of the files:
|
||||
bl = self.gf_struct_solver[orb].items()[0][0] # block name
|
||||
ol = self.gf_struct_solver[orb].items()[0][1] # list of orbital indices
|
||||
if (len(ol)==1): # if blocks are of size one
|
||||
Fname = filename+'_'+bl+'.dat'
|
||||
else:
|
||||
Fname = filename+'_'+bl+'/'+str(ol[0])+'_'+str(ol[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].iteritems()]
|
||||
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].iteritems()]
|
||||
SigmaME = BlockGf(name_list = a_list, block_list = glist(),make_copies=False)
|
||||
|
||||
#read Sigma
|
||||
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: # 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
|
||||
|
||||
#OTHER SOLUTION FIXME
|
||||
#else:
|
||||
# SigmaME=0
|
||||
#SigmaME = mpi.broadcast..
|
||||
|
||||
# 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].iteritems()]
|
||||
glist = lambda : [ GfReFreq(indices = al, window=(omega_min,omega_max),n_points=n_om) for a,al in self.gf_struct_solver[orb].iteritems()]
|
||||
SigmaME = BlockGf(name_list = a_list, block_list = glist(),make_copies=False)
|
||||
# pass SigmaME to other nodes
|
||||
SigmaME = mpi.bcast(SigmaME)
|
||||
mpi.barrier()
|
||||
|
||||
SigmaME.note='ReFreq'
|
||||
|
||||
return SigmaME
|
||||
|
||||
|
||||
|
||||
def partial_charges(self,beta=40):
|
||||
"""Calculates the orbitally-resolved density matrix for all the orbitals considered in the input.
|
||||
|
|
|
|||
Loading…
Reference in New Issue
Block a user