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https://github.com/triqs/dft_tools
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[transport] Preliminary tidiying up of transport converter
This commit is contained in:
Priyanka Seth
parent
cf1099a8ce
commit
6f1ffdfb86
@ -21,7 +21,7 @@
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################################################################################
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from types import *
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import numpy, os.path
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import numpy
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from pytriqs.archive import *
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from converter_tools import *
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import os.path
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@ -388,48 +388,43 @@ class Wien2kConverter(ConverterTools):
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# Read relevant data from .pmat file
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############################################
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vk = []
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kp = []
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vk = [[] for sp in spinbl]
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kp = [[] for sp in spinbl]
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bandwin_opt = []
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for ispinbl in spinbl:
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vks = []
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kps = []
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bandwins_opt = []
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if not (os.path.exists(self.vel_file + ispinbl)) : raise IOError, "File %s does not exist" %self.vel_file+ispinbl
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print "Reading input from %s..."%self.vel_file+ispinbl
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for isp, sp in enumerate(spinbl):
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bandwin_opt_isp = []
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if not (os.path.exists(self.vel_file + sp)) : raise IOError, "File %s does not exist" %self.vel_file+sp
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print "Reading input from %s..."%self.vel_file+sp
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with open(self.vel_file + ispinbl) as f:
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while 1:
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try:
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s = f.readline()
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if (s == ''):
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break
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except:
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with open(self.vel_file + sp) as f:
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while 1:
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try:
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s = f.readline()
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if (s == ''):
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break
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try:
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[k, nu1, nu2] = [int(x) for x in s.strip().split()]
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bandwins_opt.append((nu1,nu2))
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dim = nu2 - nu1 +1
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v_xyz = numpy.zeros((dim,dim,3), dtype = complex)
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# kp.append(f.readline().strip().split())
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temp = f.readline().strip().split()
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kps.append(numpy.array([float(t) for t in temp[0:3]]))
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for nu_i in xrange(dim):
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for nu_j in xrange(nu_i, dim):
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for i in xrange(3):
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s = f.readline().strip("\n ()").split(',')
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v_xyz[nu_i][nu_j][i] = float(s[0]) + float(s[1])*1j
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if (nu_i != nu_j):
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v_xyz[nu_j][nu_i][i] = v_xyz[nu_i][nu_j][i].conjugate()
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except:
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break
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try:
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[k, nu1, nu2] = [int(x) for x in s.strip().split()]
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bandwin_opt_isp.append((nu1,nu2))
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dim = nu2 - nu1 +1
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v_xyz = numpy.zeros((dim,dim,3), dtype = complex)
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temp = f.readline().strip().split()
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kp[isp].append(numpy.array([float(t) for t in temp[0:3]]))
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for nu_i in xrange(dim):
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for nu_j in xrange(nu_i, dim):
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for i in xrange(3):
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s = f.readline().strip("\n ()").split(',')
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v_xyz[nu_i][nu_j][i] = float(s[0]) + float(s[1])*1j
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if (nu_i != nu_j):
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v_xyz[nu_j][nu_i][i] = v_xyz[nu_i][nu_j][i].conjugate()
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vks.append(v_xyz)
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vk[isp].append(v_xyz)
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except IOError:
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raise "Wien2k_converter : reading file %s failed" %self.vel_file
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vk.append(vks)
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kp.append(kps)
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bandwin_opt.append(numpy.array(bandwins_opt))
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except IOError:
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raise "Wien2k_converter : reading file %s failed" %self.vel_file
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bandwin_opt.append(numpy.array(bandwin_opt_isp))
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print "Read in %s file done!" %self.vel_file
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@ -440,24 +435,22 @@ class Wien2kConverter(ConverterTools):
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print "Reading input from %s..."%self.struct_file
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with open(self.struct_file) as f:
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try:
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f.readline() #title
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temp = f.readline() #lattice
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#latticetype = temp[0:10].split()[0]
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latticetype = temp.split()[0]
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try:
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f.readline() #title
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temp = f.readline() #lattice
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#latticetype = temp[0:10].split()[0]
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latticetype = temp.split()[0]
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f.readline()
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temp = f.readline().strip().split() # lattice constants
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latticeconstants = numpy.array([float(t) for t in temp[0:3]])
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latticeangles = numpy.array([float(t) for t in temp[3:6]])
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latticeangles *= numpy.pi/180.0
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print 'Lattice: ', latticetype
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print 'Lattice constants: ', latticeconstants
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print 'Lattice angles: ', latticeangles
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print 'Lattice: ', latticetype
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f.readline()
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temp = f.readline().strip().split() # lattice constants
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latticeconstants = numpy.array([float(t) for t in temp[0:3]])
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latticeangles = numpy.array([float(t) for t in temp[3:6]])
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latticeangles *= numpy.pi/180.0
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print 'Lattice constants: ', latticeconstants
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print 'Lattice angles: ', latticeangles
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except IOError:
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raise "Wien2k_converter : reading file %s failed" %self.struct_file
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except IOError:
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raise "Wien2k_converter : reading file %s failed" %self.struct_file
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print "Read in %s file done!" %self.struct_file
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@ -471,33 +464,33 @@ class Wien2kConverter(ConverterTools):
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taucartesian = []
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with open(self.outputs_file) as f:
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try:
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try:
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while 1:
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temp = f.readline().strip(' ').split()
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if (temp[0] =='PGBSYM:'):
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nsymm = int(temp[-1])
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break
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for i in range(nsymm):
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while 1:
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temp = f.readline().strip(' ').split()
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if (temp[0] =='PGBSYM:'):
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nsymm = int(temp[-1])
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break
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for i in range(nsymm):
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while 1:
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temp = f.readline().strip().split()
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if (temp[0] == 'Symmetry'):
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break
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# read cartesian symmetries
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symmt = numpy.zeros((3, 3), dtype = float)
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taut = numpy.zeros(3, dtype = float)
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for ir in range(3):
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temp = f.readline().strip().split()
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for ic in range(3):
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symmt[ir, ic] = float(temp[ic])
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temp = f.readline().strip().split()
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for ir in range(3):
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taut[ir] = float(temp[ir])
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if (temp[0] == 'Symmetry'):
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break
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symmcartesian.append(symmt)
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taucartesian.append(taut)
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except IOError:
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raise "Wien2k_converter : reading file %s failed" %self.outputs_file
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# read cartesian symmetries
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symmt = numpy.zeros((3, 3), dtype = float)
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taut = numpy.zeros(3, dtype = float)
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for ir in range(3):
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temp = f.readline().strip().split()
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for ic in range(3):
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symmt[ir, ic] = float(temp[ic])
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temp = f.readline().strip().split()
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for ir in range(3):
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taut[ir] = float(temp[ir])
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symmcartesian.append(symmt)
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taucartesian.append(taut)
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except IOError:
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raise "Wien2k_converter: reading file %s failed" %self.outputs_file
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print "Read in %s file done!" %self.outputs_file
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@ -505,33 +498,26 @@ class Wien2kConverter(ConverterTools):
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# Read relevant data from .oubwin/up/down files
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############################################
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# convert_dmft_inputar = HDFArchive(self.hdf_file, 'a')
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if (SP == 0 or SO == 1):
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files = [self.oubwin_file]
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elif SP == 1:
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files = [self.oubwin_file+'up', self.oubwin_file+'dn']
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else: # SO and SP can't both be 1
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assert 0, "Reding oubwin error! Check SP and SO!"
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bandwin = [numpy.zeros((n_k, 2), dtype=int) for isp in range(SP + 1 - SO)]
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for isp in range(SP + 1 - SO):
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if(SP == 0 or SO == 1):
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if not (os.path.exists(self.oubwin_file)) : raise IOError, "File %s does not exist" %self.oubwin_file
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print "Reading input from %s..."%self.oubwin_file
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f = ConverterTools.read_fortran_file(self, self.oubwin_file, self.fortran_to_replace)
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elif (SP == 1 and isp == 0):
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if not (os.path.exists(self.oubwin_file+'up')) : raise IOError, "File %s does not exist" %self.oubwin_file+'up'
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print "Reading input from %s..."%self.oubwin_file+'up'
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f = ConverterTools.read_fortran_file(self, self.oubwin_file+'up', self.fortran_to_replace)
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elif (SP == 1 and isp ==1):
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if not (os.path.exists(self.oubwin_file+'dn')) : raise IOError, "File %s does not exist" %self.oubwin_file+'dn'
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print "Reading input from %s..."%self.oubwin_file+'dn'
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f = ConverterTools.read_fortran_file(self, self.oubwin_file+'dn', self.fortran_to_replace)
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else:
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assert 0, "Reding oubwin error! Check SP and SO!"
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assert int(f.next()) == n_k, "Number of k-points is unconsistent in oubwin file!"
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assert int(f.next()) == SO, "SO is unconsistent in oubwin file!"
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for isp, f in enumerate(files):
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if not os.path.exists(f): raise IOError, "File %s does not exist" %f
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print "Reading input from %s..."%f
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R = ConverterTools.read_fortran_file(self, f, self.fortran_to_replace)
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assert int(R.next()) == n_k, "Wien2k_converter: Number of k-points is inconsistent in oubwin file!"
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assert int(R.next()) == SO, "Wien2k_converter: SO is inconsistent in oubwin file!"
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for i in xrange(n_k):
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f.next()
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bandwin[isp][i, 0] = f.next()
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bandwin[isp][i, 1] = f.next()
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f.next()
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for ik in xrange(n_k):
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R.next()
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bandwin[isp][ik,0] = R.next()
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bandwin[isp][ik,1] = R.next()
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R.next()
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print "Read in %s files done!" %self.oubwin_file
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