diff --git a/python/converters/wien2k_converter.py b/python/converters/wien2k_converter.py index f327dc84..a3357b51 100644 --- a/python/converters/wien2k_converter.py +++ b/python/converters/wien2k_converter.py @@ -34,7 +34,8 @@ class Wien2kConverter(ConverterTools): def __init__(self, filename, hdf_filename = None, dft_subgrp = 'dft_input', symmcorr_subgrp = 'dft_symmcorr_input', parproj_subgrp='dft_parproj_input', symmpar_subgrp='dft_symmpar_input', - bands_subgrp = 'dft_bands_input', transp_subgrp = 'dft_transp_input', repacking = False): + bands_subgrp = 'dft_bands_input', misc_subgrp = 'dft_misc_input', + transp_subgrp = 'dft_transp_input', repacking = False): """ Init of the class. Variable filename gives the root of all filenames, e.g. case.ctqmcout, case.h5, and so on. """ @@ -47,17 +48,18 @@ class Wien2kConverter(ConverterTools): self.parproj_file = filename+'.parproj' self.symmpar_file = filename+'.sympar' self.band_file = filename+'.outband' + self.bandwin_file = filename+'.oubwin' + self.struct_file = filename+'.struct' + self.outputs_file = filename+'.outputs' + self.pmat_file = filename+'.pmat' self.dft_subgrp = dft_subgrp self.symmcorr_subgrp = symmcorr_subgrp self.parproj_subgrp = parproj_subgrp self.symmpar_subgrp = symmpar_subgrp self.bands_subgrp = bands_subgrp + self.misc_subgrp = misc_subgrp self.transp_subgrp = transp_subgrp self.fortran_to_replace = {'D':'E'} - self.pmat_file = filename+'.pmat' - self.outputs_file = filename+'.outputs' - self.struct_file = filename+'.struct' - self.oubwin_file = filename+'.oubwin' # Checks if h5 file is there and repacks it if wanted: if (os.path.exists(self.hdf_file) and repacking): @@ -208,6 +210,8 @@ class Wien2kConverter(ConverterTools): # Symmetries are used, so now convert symmetry information for *correlated* orbitals: self.convert_symmetry_input(orbits=self.corr_shells,symm_file=self.symmcorr_file,symm_subgrp=self.symmcorr_subgrp,SO=self.SO,SP=self.SP) + self.convert_misc_input(bandwin_file=self.bandwin_file,struct_file=self.struct_file,outputs_file=self.outputs_file, + misc_subgrp=self.misc_subgrp,SO=self.SO,SP=self.SP,n_k=self.n_k) def convert_parproj_input(self): @@ -368,6 +372,100 @@ class Wien2kConverter(ConverterTools): del ar + def convert_misc_input(self, bandwin_file, struct_file, outputs_file, misc_subgrp, SO, SP, n_k): + """ + Reads input for the band window from bandwin_file, which is case.oubwin, + structure from struct_file, which is case.struct, + symmetries from outputs_file, which is case.outputs. + """ + + if not (mpi.is_master_node()): return + + # Read relevant data from .oubwin/up/dn files + ############################################# + # band_window: Contains the index of the lowest and highest band within the + # projected subspace (used by dmftproj) for each k-point. + + if (SP == 0 or SO == 1): + files = [self.bandwin_file] + elif SP == 1: + files = [self.bandwin_file+'up', self.bandwin_file+'dn'] + else: # SO and SP can't both be 1 + assert 0, "convert_transport_input: Reding oubwin error! Check SP and SO!" + + band_window = [numpy.zeros((n_k, 2), dtype=int) for isp in range(SP + 1 - SO)] + for isp, f in enumerate(files): + if not os.path.exists(f): raise IOError, "convert_misc_input: File %s does not exist" %f + print "Reading input from %s..."%f, + + R = ConverterTools.read_fortran_file(self, f, self.fortran_to_replace) + assert int(R.next()) == n_k, "convert_misc_input: Number of k-points is inconsistent in oubwin file!" + assert int(R.next()) == SO, "convert_misc_input: SO is inconsistent in oubwin file!" + for ik in xrange(n_k): + R.next() + band_window[isp][ik,0] = R.next() # lowest band + band_window[isp][ik,1] = R.next() # highest band + R.next() + + R.close() # Reading done! + + # Read relevant data from .struct file + ###################################### + # lattice_type: bravais lattice type as defined by Wien2k + # lattice_constants: unit cell parameters in a. u. + # lattice_angles: unit cell angles in rad + + if not (os.path.exists(self.struct_file)) : raise IOError, "convert_misc_input: File %s does not exist" %self.struct_file + print "Reading input from %s..."%self.struct_file, + + with open(self.struct_file) as R: + try: + R.readline() + lattice_type = R.readline().split()[0] + R.readline() + temp = R.readline().strip().split() + lattice_constants = numpy.array([float(t) for t in temp[0:3]]) + lattice_angles = numpy.array([float(t) for t in temp[3:6]]) * numpy.pi / 180.0 + except IOError: + raise "convert_misc_input: reading file %s failed" %self.struct_file + + # Read relevant data from .outputs file + ####################################### + # rot_symmetries: matrix representation of all (space group) symmetry operations + + if not (os.path.exists(self.outputs_file)) : raise IOError, "convert_misc_input: File %s does not exist" %self.outputs_file + print "Reading input from %s..."%self.outputs_file, + + rot_symmetries = [] + with open(self.outputs_file) as R: + try: + while 1: + temp = R.readline().strip(' ').split() + if (temp[0] =='PGBSYM:'): + n_symmetries = int(temp[-1]) + break + for i in range(n_symmetries): + while 1: + if (R.readline().strip().split()[0] == 'Symmetry'): break + sym_i = numpy.zeros((3, 3), dtype = float) + for ir in range(3): + temp = R.readline().strip().split() + for ic in range(3): + sym_i[ir, ic] = float(temp[ic]) + R.readline() + rot_symmetries.append(sym_i) + except IOError: + raise "convert_misc_input: reading file %s failed" %self.outputs_file + + + # Save it to the HDF: + ar=HDFArchive(self.hdf_file,'a') + if not (misc_subgrp in ar): ar.create_group(misc_subgrp) + things_to_save = ['band_window', 'lattice_type', 'lattice_constants', 'lattice_angles', 'n_symmetries', 'rot_symmetries'] + for it in things_to_save: ar[misc_subgrp][it] = locals()[it] + del ar + + def convert_transport_input(self): """ Reads the input files necessary for transport calculations @@ -425,88 +523,11 @@ class Wien2kConverter(ConverterTools): band_window_optics.append(numpy.array(band_window_optics_isp)) print "DONE!" - # Read relevant data from .struct file - ###################################### - # lattice_type: bravais lattice type as defined by Wien2k - # lattice_constants: unit cell parameters in a. u. - # lattice_angles: unit cell angles in rad - - if not (os.path.exists(self.struct_file)) : raise IOError, "convert_transport_input: File %s does not exist" %self.struct_file - print "Reading input from %s..."%self.struct_file, - - with open(self.struct_file) as R: - try: - R.readline() - lattice_type = R.readline().split()[0] - R.readline() - temp = R.readline().strip().split() - lattice_constants = numpy.array([float(t) for t in temp[0:3]]) - lattice_angles = numpy.array([float(t) for t in temp[3:6]]) * numpy.pi / 180.0 - except IOError: - raise "convert_transport_input: reading file %s failed" %self.struct_file - print "DONE!" - - # Read relevant data from .outputs file - ####################################### - # rot_symmetries: matrix representation of all (space group) symmetry operations - - if not (os.path.exists(self.outputs_file)) : raise IOError, "convert_transport_input: File %s does not exist" %self.outputs_file - print "Reading input from %s..."%self.outputs_file, - - rot_symmetries = [] - with open(self.outputs_file) as R: - try: - while 1: - temp = R.readline().strip(' ').split() - if (temp[0] =='PGBSYM:'): - n_symmetries = int(temp[-1]) - break - for i in range(n_symmetries): - while 1: - if (R.readline().strip().split()[0] == 'Symmetry'): break - sym_i = numpy.zeros((3, 3), dtype = float) - for ir in range(3): - temp = R.readline().strip().split() - for ic in range(3): - sym_i[ir, ic] = float(temp[ic]) - R.readline() - rot_symmetries.append(sym_i) - except IOError: - raise "convert_transport_input: reading file %s failed" %self.outputs_file - print "DONE!" - - # Read relevant data from .oubwin/up/dn files - ############################################### - # band_window: Contains the index of the lowest and highest band within the - # projected subspace (used by dmftproj) for each k-point. - - if (SP == 0 or SO == 1): - files = [self.oubwin_file] - elif SP == 1: - files = [self.oubwin_file+'up', self.oubwin_file+'dn'] - else: # SO and SP can't both be 1 - assert 0, "convert_transport_input: Reding oubwin error! Check SP and SO!" - - band_window = [numpy.zeros((n_k, 2), dtype=int) for isp in range(SP + 1 - SO)] - for isp, f in enumerate(files): - if not os.path.exists(f): raise IOError, "convert_transport_input: File %s does not exist" %f - print "Reading input from %s..."%f, - - R = ConverterTools.read_fortran_file(self, f, self.fortran_to_replace) - assert int(R.next()) == n_k, "convert_transport_input: Number of k-points is inconsistent in oubwin file!" - assert int(R.next()) == SO, "convert_transport_input: SO is inconsistent in oubwin file!" - for ik in xrange(n_k): - R.next() - band_window[isp][ik,0] = R.next() - band_window[isp][ik,1] = R.next() - R.next() - print "DONE!" - # Put data to HDF5 file ar = HDFArchive(self.hdf_file, 'a') if not (self.transp_subgrp in ar): ar.create_group(self.transp_subgrp) # The subgroup containing the data. If it does not exist, it is created. If it exists, the data is overwritten!!! - things_to_save = ['band_window', 'band_window_optics', 'velocities_k', 'lattice_type', 'lattice_constants', 'lattice_angles', 'n_symmetries', 'rot_symmetries'] + things_to_save = ['band_window_optics', 'velocities_k'] for it in things_to_save: ar[self.transp_subgrp][it] = locals()[it] del ar diff --git a/python/sumk_dft.py b/python/sumk_dft.py index 44201442..a0c4de50 100644 --- a/python/sumk_dft.py +++ b/python/sumk_dft.py @@ -34,7 +34,8 @@ class SumkDFT: def __init__(self, hdf_file, h_field = 0.0, use_dft_blocks = False, dft_data = 'dft_input', symmcorr_data = 'dft_symmcorr_input', parproj_data = 'dft_parproj_input', - symmpar_data = 'dft_symmpar_input', bands_data = 'dft_bands_input', transp_data = 'dft_transp_input'): + symmpar_data = 'dft_symmpar_input', bands_data = 'dft_bands_input', transp_data = 'dft_transp_input', + misc_data = 'dft_misc_input'): """ Initialises the class from data previously stored into an HDF5 """ @@ -49,7 +50,7 @@ class SumkDFT: self.symmpar_data = symmpar_data self.bands_data = bands_data self.transp_data = transp_data - #self.G_latt_iw = None # DEBUG -- remove later + self.misc_data = misc_data self.h_field = h_field # Read input from HDF: diff --git a/python/sumk_dft_tools.py b/python/sumk_dft_tools.py index 2020f123..ddbb060a 100644 --- a/python/sumk_dft_tools.py +++ b/python/sumk_dft_tools.py @@ -32,11 +32,12 @@ class SumkDFTTools(SumkDFT): def __init__(self, hdf_file, h_field = 0.0, use_dft_blocks = False, dft_data = 'dft_input', symmcorr_data = 'dft_symmcorr_input', parproj_data = 'dft_parproj_input', symmpar_data = 'dft_symmpar_input', bands_data = 'dft_bands_input', - transp_data = 'dft_transp_input'): + transp_data = 'dft_transp_input', misc_data = 'dft_misc_input'): SumkDFT.__init__(self, hdf_file=hdf_file, h_field=h_field, use_dft_blocks=use_dft_blocks, dft_data=dft_data, symmcorr_data=symmcorr_data, parproj_data=parproj_data, - symmpar_data=symmpar_data, bands_data=bands_data, transp_data=transp_data) + symmpar_data=symmpar_data, bands_data=bands_data, transp_data=transp_data, + misc_data=misc_data) def check_input_dos(self, om_min, om_max, n_om, beta=10, broadening=0.01): @@ -456,9 +457,10 @@ class SumkDFTTools(SumkDFT): """ Reads the data for transport calculations from the HDF file """ - thingstoread = ['band_window','band_window_optics','velocities_k','lattice_angles','lattice_constants','lattice_type','n_symmetries','rot_symmetries'] - retval = self.read_input_from_hdf(subgrp=self.transp_data,things_to_read = thingstoread) - return retval + thingstoread = ['band_window_optics','velocities_k'] + self.read_input_from_hdf(subgrp=self.transp_data,things_to_read = thingstoread) + thingstoread = ['band_window','lattice_angles','lattice_constants','lattice_type','n_symmetries','rot_symmetries'] + self.read_input_from_hdf(subgrp=self.misc_data,things_to_read = thingstoread) def cellvolume(self, lattice_type, lattice_constants, latticeangle): diff --git a/test/wien2k_convert.output.h5 b/test/wien2k_convert.output.h5 index 3a0c10cb..1af6958f 100644 Binary files a/test/wien2k_convert.output.h5 and b/test/wien2k_convert.output.h5 differ