mirror of
https://github.com/triqs/dft_tools
synced 2024-08-29 23:33:43 +02:00
Move oubwin, struct and outputs info into dft_misc_input
This commit is contained in:
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3b3353e986
commit
54de186ebb
@ -34,7 +34,8 @@ class Wien2kConverter(ConverterTools):
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def __init__(self, filename, hdf_filename = None,
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def __init__(self, filename, hdf_filename = None,
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dft_subgrp = 'dft_input', symmcorr_subgrp = 'dft_symmcorr_input',
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dft_subgrp = 'dft_input', symmcorr_subgrp = 'dft_symmcorr_input',
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parproj_subgrp='dft_parproj_input', symmpar_subgrp='dft_symmpar_input',
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parproj_subgrp='dft_parproj_input', symmpar_subgrp='dft_symmpar_input',
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bands_subgrp = 'dft_bands_input', transp_subgrp = 'dft_transp_input', repacking = False):
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bands_subgrp = 'dft_bands_input', misc_subgrp = 'dft_misc_input',
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transp_subgrp = 'dft_transp_input', repacking = False):
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"""
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"""
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Init of the class. Variable filename gives the root of all filenames, e.g. case.ctqmcout, case.h5, and so on.
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Init of the class. Variable filename gives the root of all filenames, e.g. case.ctqmcout, case.h5, and so on.
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"""
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"""
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@ -47,17 +48,18 @@ class Wien2kConverter(ConverterTools):
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self.parproj_file = filename+'.parproj'
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self.parproj_file = filename+'.parproj'
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self.symmpar_file = filename+'.sympar'
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self.symmpar_file = filename+'.sympar'
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self.band_file = filename+'.outband'
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self.band_file = filename+'.outband'
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self.bandwin_file = filename+'.oubwin'
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self.struct_file = filename+'.struct'
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self.outputs_file = filename+'.outputs'
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self.pmat_file = filename+'.pmat'
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self.dft_subgrp = dft_subgrp
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self.dft_subgrp = dft_subgrp
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self.symmcorr_subgrp = symmcorr_subgrp
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self.symmcorr_subgrp = symmcorr_subgrp
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self.parproj_subgrp = parproj_subgrp
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self.parproj_subgrp = parproj_subgrp
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self.symmpar_subgrp = symmpar_subgrp
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self.symmpar_subgrp = symmpar_subgrp
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self.bands_subgrp = bands_subgrp
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self.bands_subgrp = bands_subgrp
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self.misc_subgrp = misc_subgrp
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self.transp_subgrp = transp_subgrp
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self.transp_subgrp = transp_subgrp
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self.fortran_to_replace = {'D':'E'}
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self.fortran_to_replace = {'D':'E'}
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self.pmat_file = filename+'.pmat'
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self.outputs_file = filename+'.outputs'
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self.struct_file = filename+'.struct'
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self.oubwin_file = filename+'.oubwin'
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# Checks if h5 file is there and repacks it if wanted:
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# Checks if h5 file is there and repacks it if wanted:
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if (os.path.exists(self.hdf_file) and repacking):
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if (os.path.exists(self.hdf_file) and repacking):
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@ -208,6 +210,8 @@ class Wien2kConverter(ConverterTools):
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# Symmetries are used, so now convert symmetry information for *correlated* orbitals:
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# Symmetries are used, so now convert symmetry information for *correlated* orbitals:
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self.convert_symmetry_input(orbits=self.corr_shells,symm_file=self.symmcorr_file,symm_subgrp=self.symmcorr_subgrp,SO=self.SO,SP=self.SP)
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self.convert_symmetry_input(orbits=self.corr_shells,symm_file=self.symmcorr_file,symm_subgrp=self.symmcorr_subgrp,SO=self.SO,SP=self.SP)
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self.convert_misc_input(bandwin_file=self.bandwin_file,struct_file=self.struct_file,outputs_file=self.outputs_file,
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misc_subgrp=self.misc_subgrp,SO=self.SO,SP=self.SP,n_k=self.n_k)
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def convert_parproj_input(self):
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def convert_parproj_input(self):
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@ -368,6 +372,100 @@ class Wien2kConverter(ConverterTools):
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del ar
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del ar
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def convert_misc_input(self, bandwin_file, struct_file, outputs_file, misc_subgrp, SO, SP, n_k):
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"""
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Reads input for the band window from bandwin_file, which is case.oubwin,
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structure from struct_file, which is case.struct,
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symmetries from outputs_file, which is case.outputs.
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"""
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if not (mpi.is_master_node()): return
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# Read relevant data from .oubwin/up/dn files
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#############################################
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# band_window: Contains the index of the lowest and highest band within the
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# projected subspace (used by dmftproj) for each k-point.
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if (SP == 0 or SO == 1):
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files = [self.bandwin_file]
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elif SP == 1:
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files = [self.bandwin_file+'up', self.bandwin_file+'dn']
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else: # SO and SP can't both be 1
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assert 0, "convert_transport_input: Reding oubwin error! Check SP and SO!"
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band_window = [numpy.zeros((n_k, 2), dtype=int) for isp in range(SP + 1 - SO)]
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for isp, f in enumerate(files):
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if not os.path.exists(f): raise IOError, "convert_misc_input: 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, "convert_misc_input: Number of k-points is inconsistent in oubwin file!"
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assert int(R.next()) == SO, "convert_misc_input: SO is inconsistent in oubwin file!"
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for ik in xrange(n_k):
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R.next()
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band_window[isp][ik,0] = R.next() # lowest band
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band_window[isp][ik,1] = R.next() # highest band
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R.next()
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R.close() # Reading done!
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# Read relevant data from .struct file
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######################################
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# lattice_type: bravais lattice type as defined by Wien2k
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# lattice_constants: unit cell parameters in a. u.
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# lattice_angles: unit cell angles in rad
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if not (os.path.exists(self.struct_file)) : raise IOError, "convert_misc_input: File %s does not exist" %self.struct_file
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print "Reading input from %s..."%self.struct_file,
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with open(self.struct_file) as R:
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try:
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R.readline()
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lattice_type = R.readline().split()[0]
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R.readline()
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temp = R.readline().strip().split()
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lattice_constants = numpy.array([float(t) for t in temp[0:3]])
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lattice_angles = numpy.array([float(t) for t in temp[3:6]]) * numpy.pi / 180.0
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except IOError:
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raise "convert_misc_input: reading file %s failed" %self.struct_file
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# Read relevant data from .outputs file
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#######################################
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# rot_symmetries: matrix representation of all (space group) symmetry operations
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if not (os.path.exists(self.outputs_file)) : raise IOError, "convert_misc_input: File %s does not exist" %self.outputs_file
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print "Reading input from %s..."%self.outputs_file,
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rot_symmetries = []
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with open(self.outputs_file) as R:
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try:
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while 1:
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temp = R.readline().strip(' ').split()
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if (temp[0] =='PGBSYM:'):
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n_symmetries = int(temp[-1])
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break
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for i in range(n_symmetries):
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while 1:
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if (R.readline().strip().split()[0] == 'Symmetry'): break
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sym_i = numpy.zeros((3, 3), dtype = float)
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for ir in range(3):
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temp = R.readline().strip().split()
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for ic in range(3):
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sym_i[ir, ic] = float(temp[ic])
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R.readline()
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rot_symmetries.append(sym_i)
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except IOError:
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raise "convert_misc_input: reading file %s failed" %self.outputs_file
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# Save it to the HDF:
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ar=HDFArchive(self.hdf_file,'a')
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if not (misc_subgrp in ar): ar.create_group(misc_subgrp)
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things_to_save = ['band_window', 'lattice_type', 'lattice_constants', 'lattice_angles', 'n_symmetries', 'rot_symmetries']
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for it in things_to_save: ar[misc_subgrp][it] = locals()[it]
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del ar
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def convert_transport_input(self):
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def convert_transport_input(self):
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"""
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"""
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Reads the input files necessary for transport calculations
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Reads the input files necessary for transport calculations
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@ -425,88 +523,11 @@ class Wien2kConverter(ConverterTools):
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band_window_optics.append(numpy.array(band_window_optics_isp))
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band_window_optics.append(numpy.array(band_window_optics_isp))
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print "DONE!"
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print "DONE!"
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# Read relevant data from .struct file
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######################################
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# lattice_type: bravais lattice type as defined by Wien2k
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# lattice_constants: unit cell parameters in a. u.
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# lattice_angles: unit cell angles in rad
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if not (os.path.exists(self.struct_file)) : raise IOError, "convert_transport_input: File %s does not exist" %self.struct_file
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print "Reading input from %s..."%self.struct_file,
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with open(self.struct_file) as R:
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try:
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R.readline()
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lattice_type = R.readline().split()[0]
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R.readline()
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temp = R.readline().strip().split()
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lattice_constants = numpy.array([float(t) for t in temp[0:3]])
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lattice_angles = numpy.array([float(t) for t in temp[3:6]]) * numpy.pi / 180.0
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except IOError:
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raise "convert_transport_input: reading file %s failed" %self.struct_file
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print "DONE!"
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# Read relevant data from .outputs file
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#######################################
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# rot_symmetries: matrix representation of all (space group) symmetry operations
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if not (os.path.exists(self.outputs_file)) : raise IOError, "convert_transport_input: File %s does not exist" %self.outputs_file
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print "Reading input from %s..."%self.outputs_file,
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rot_symmetries = []
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with open(self.outputs_file) as R:
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try:
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while 1:
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temp = R.readline().strip(' ').split()
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if (temp[0] =='PGBSYM:'):
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n_symmetries = int(temp[-1])
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break
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for i in range(n_symmetries):
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while 1:
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if (R.readline().strip().split()[0] == 'Symmetry'): break
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sym_i = numpy.zeros((3, 3), dtype = float)
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for ir in range(3):
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temp = R.readline().strip().split()
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for ic in range(3):
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sym_i[ir, ic] = float(temp[ic])
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R.readline()
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rot_symmetries.append(sym_i)
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except IOError:
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raise "convert_transport_input: reading file %s failed" %self.outputs_file
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print "DONE!"
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# Read relevant data from .oubwin/up/dn files
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###############################################
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# band_window: Contains the index of the lowest and highest band within the
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# projected subspace (used by dmftproj) for each k-point.
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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, "convert_transport_input: Reding oubwin error! Check SP and SO!"
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band_window = [numpy.zeros((n_k, 2), dtype=int) for isp in range(SP + 1 - SO)]
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for isp, f in enumerate(files):
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if not os.path.exists(f): raise IOError, "convert_transport_input: 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, "convert_transport_input: Number of k-points is inconsistent in oubwin file!"
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assert int(R.next()) == SO, "convert_transport_input: SO is inconsistent in oubwin file!"
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for ik in xrange(n_k):
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R.next()
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band_window[isp][ik,0] = R.next()
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band_window[isp][ik,1] = R.next()
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R.next()
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print "DONE!"
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# Put data to HDF5 file
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# Put data to HDF5 file
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ar = HDFArchive(self.hdf_file, 'a')
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ar = HDFArchive(self.hdf_file, 'a')
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if not (self.transp_subgrp in ar): ar.create_group(self.transp_subgrp)
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if not (self.transp_subgrp in ar): ar.create_group(self.transp_subgrp)
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# The subgroup containing the data. If it does not exist, it is created. If it exists, the data is overwritten!!!
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# The subgroup containing the data. If it does not exist, it is created. If it exists, the data is overwritten!!!
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things_to_save = ['band_window', 'band_window_optics', 'velocities_k', 'lattice_type', 'lattice_constants', 'lattice_angles', 'n_symmetries', 'rot_symmetries']
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things_to_save = ['band_window_optics', 'velocities_k']
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for it in things_to_save: ar[self.transp_subgrp][it] = locals()[it]
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for it in things_to_save: ar[self.transp_subgrp][it] = locals()[it]
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del ar
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del ar
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@ -34,7 +34,8 @@ class SumkDFT:
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def __init__(self, hdf_file, h_field = 0.0, use_dft_blocks = False,
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def __init__(self, hdf_file, h_field = 0.0, use_dft_blocks = False,
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dft_data = 'dft_input', symmcorr_data = 'dft_symmcorr_input', parproj_data = 'dft_parproj_input',
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dft_data = 'dft_input', symmcorr_data = 'dft_symmcorr_input', parproj_data = 'dft_parproj_input',
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symmpar_data = 'dft_symmpar_input', bands_data = 'dft_bands_input', transp_data = 'dft_transp_input'):
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symmpar_data = 'dft_symmpar_input', bands_data = 'dft_bands_input', transp_data = 'dft_transp_input',
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misc_data = 'dft_misc_input'):
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"""
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"""
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Initialises the class from data previously stored into an HDF5
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Initialises the class from data previously stored into an HDF5
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"""
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"""
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@ -49,7 +50,7 @@ class SumkDFT:
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self.symmpar_data = symmpar_data
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self.symmpar_data = symmpar_data
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self.bands_data = bands_data
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self.bands_data = bands_data
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self.transp_data = transp_data
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self.transp_data = transp_data
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#self.G_latt_iw = None # DEBUG -- remove later
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self.misc_data = misc_data
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self.h_field = h_field
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self.h_field = h_field
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# Read input from HDF:
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# Read input from HDF:
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@ -32,11 +32,12 @@ class SumkDFTTools(SumkDFT):
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def __init__(self, hdf_file, h_field = 0.0, use_dft_blocks = False, dft_data = 'dft_input', symmcorr_data = 'dft_symmcorr_input',
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def __init__(self, hdf_file, h_field = 0.0, use_dft_blocks = False, dft_data = 'dft_input', symmcorr_data = 'dft_symmcorr_input',
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parproj_data = 'dft_parproj_input', symmpar_data = 'dft_symmpar_input', bands_data = 'dft_bands_input',
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parproj_data = 'dft_parproj_input', symmpar_data = 'dft_symmpar_input', bands_data = 'dft_bands_input',
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transp_data = 'dft_transp_input'):
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transp_data = 'dft_transp_input', misc_data = 'dft_misc_input'):
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SumkDFT.__init__(self, hdf_file=hdf_file, h_field=h_field, use_dft_blocks=use_dft_blocks,
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SumkDFT.__init__(self, hdf_file=hdf_file, h_field=h_field, use_dft_blocks=use_dft_blocks,
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dft_data=dft_data, symmcorr_data=symmcorr_data, parproj_data=parproj_data,
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dft_data=dft_data, symmcorr_data=symmcorr_data, parproj_data=parproj_data,
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symmpar_data=symmpar_data, bands_data=bands_data, transp_data=transp_data)
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symmpar_data=symmpar_data, bands_data=bands_data, transp_data=transp_data,
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misc_data=misc_data)
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def check_input_dos(self, om_min, om_max, n_om, beta=10, broadening=0.01):
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def check_input_dos(self, om_min, om_max, n_om, beta=10, broadening=0.01):
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@ -456,9 +457,10 @@ class SumkDFTTools(SumkDFT):
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"""
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"""
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Reads the data for transport calculations from the HDF file
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Reads the data for transport calculations from the HDF file
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"""
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"""
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thingstoread = ['band_window','band_window_optics','velocities_k','lattice_angles','lattice_constants','lattice_type','n_symmetries','rot_symmetries']
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thingstoread = ['band_window_optics','velocities_k']
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retval = self.read_input_from_hdf(subgrp=self.transp_data,things_to_read = thingstoread)
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self.read_input_from_hdf(subgrp=self.transp_data,things_to_read = thingstoread)
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||||||
return retval
|
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):
|
def cellvolume(self, lattice_type, lattice_constants, latticeangle):
|
||||||
|
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Reference in New Issue
Block a user