mirror of
https://github.com/triqs/dft_tools
synced 2024-06-22 21:22:23 +02:00
100 lines
4.3 KiB
Python
100 lines
4.3 KiB
Python
def read_fortran_file (filename):
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""" Returns a generator that yields all numbers in the Fortran file as float, one by one"""
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import os.path
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if not(os.path.exists(filename)) : raise IOError, "File %s does not exist."%filename
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for line in open(filename,'r') :
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for x in line.replace('D','E').split() :
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yield string.atof(x)
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def constr_Sigma_real_axis(self, filename, hdf=True, hdf_dataset='SigmaReFreq',n_om=0,orb=0, tol_mesh=1e-6):
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"""Uses Data from files to construct Sigma (or GF) on the real axis."""
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if not hdf: # then read sigma from text files
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# first get the mesh out of any one of the files:
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bl = self.gf_struct_solver[orb].items()[0][0] # block name
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ol = self.gf_struct_solver[orb].items()[0][1] # list of orbital indices
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if (len(ol)==1): # if blocks are of size one
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Fname = filename+'_'+bl+'.dat'
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else:
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Fname = filename+'_'+bl+'/'+str(ol[0])+'_'+str(ol[0])+'.dat'
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R = read_fortran_file(Fname)
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mesh = numpy.zeros([n_om],numpy.float_)
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try:
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for i in xrange(n_om):
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mesh[i] = R.next()
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sk = R.next()
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sk = R.next()
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except StopIteration : # a more explicit error if the file is corrupted.
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raise "SumkDFT.read_Sigma_ME : reading mesh failed!"
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R.close()
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# check whether the mesh is uniform
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bin = (mesh[n_om-1]-mesh[0])/(n_om-1)
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for i in xrange(n_om):
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assert abs(i*bin+mesh[0]-mesh[i]) < tol_mesh, 'constr_Sigma_ME: real-axis mesh is non-uniform!'
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# construct Sigma
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a_list = [a for a,al in self.gf_struct_solver[orb].iteritems()]
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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()]
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SigmaME = BlockGf(name_list = a_list, block_list = glist(),make_copies=False)
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#read Sigma
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for i,g in SigmaME:
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mesh=[w for w in g.mesh]
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for iL in g.indices:
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for iR in g.indices:
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if (len(g.indices) == 1):
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Fname = filename+'_%s'%(i)+'.dat'
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else:
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Fname = 'SigmaME_'+'%s'%(i)+'_%s'%(iL)+'_%s'%(iR)+'.dat'
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R = read_fortran_file(Fname)
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try:
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for iom in xrange(n_om):
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sk = R.next()
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rsig = R.next()
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isig = R.next()
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g.data[iom,iL,iR]=rsig+1j*isig
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except StopIteration : # a more explicit error if the file is corrupted.
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raise "SumkDFT.read_Sigma_ME : reading Sigma from file failed!"
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R.close()
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else: # read sigma from hdf
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omega_min=0.0
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omega_max=0.0
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n_om=0
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if (mpi.is_master_node()):
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ar = HDFArchive(filename)
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SigmaME = ar[hdf_dataset]
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del ar
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#OTHER SOLUTION FIXME
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#else:
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# SigmaME=0
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#SigmaME = mpi.broadcast..
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# we need some parameters to construct Sigma on other nodes
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omega_min=SigmaME.mesh.omega_min
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omega_max=SigmaME.mesh.omega_max
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n_om=len(SigmaME.mesh)
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omega_min=mpi.bcast(omega_min)
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omega_max=mpi.bcast(omega_max)
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n_om=mpi.bcast(n_om)
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mpi.barrier()
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# construct Sigma on other nodes
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if (not mpi.is_master_node()):
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a_list = [a for a,al in self.gf_struct_solver[orb].iteritems()]
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glist = lambda : [ GfReFreq(indices = al, window=(omega_min,omega_max),n_points=n_om) for a,al in self.gf_struct_solver[orb].iteritems()]
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SigmaME = BlockGf(name_list = a_list, block_list = glist(),make_copies=False)
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# pass SigmaME to other nodes
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SigmaME = mpi.bcast(SigmaME)
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mpi.barrier()
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SigmaME.note='ReFreq'
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return SigmaME
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