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[transport] Divide transport into appropriate files

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Put functions of the initial transport files to the appropriate places in
wien2k_converter and sumk_dft_tools
This commit is contained in:
Manuel Zingl 2014-11-03 11:16:32 +01:00 committed by Priyanka Seth
parent be562aa9ac
commit 2ee744854e
3 changed files with 200 additions and 43 deletions
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41
python/SumK_LDA_Transport.py
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@ -30,55 +30,16 @@
from types import *
import numpy
# NEW
import pytriqs.utility.dichotomy as Dichotomy
# OLD
#import pytriqs.Base.Utility.Dichotomy as Dichotomy
# NEW
#from pytriqs.gf.local.descriptors import A_Omega_Plus_B
from pytriqs.gf.local import *
# OLD
#from pytrigs.Base.GF_Local.GF import GF
#from pytriqs.Base.GF_local.GFBloc_ImFreq import GFBloc_ImFreq
#from pytriqs.Base.GF_Local.GFBloc_ReFreq import GFBloc_ReFreq
#from pytriqs.Base.GF_Local.GFBloc_ImTime import GFBloc_ImTime
#from pytriqs.Base.GF_Local import GF_Initializers
# NEW
#from pytriqs.operators.operators2 import *
# OLD
#from pytriqs.Solvers.Operators import *
# NEW
# NOT FOUND
# OLD
#from pytriqs.Base.Utility.myUtils import Sum
# NEW
import pytriqs.utility.mpi as myMPI
# OLD
#import pytriqs.Base.Utility.MPI as myMPI
from datetime import datetime
#from pytriqs.Wien2k.Symmetry import *
# NEW
from pytriqs.applications.dft.sumk_lda import *
from pytriqs.applications.dft.sumk_lda_tools import *
#k in xrange(self OLD
#from pytriqs.Wien2k.SumK_LDA import SumK_LDA
#from pytriqs.Wien2k.SumK_LDA_tools import SumK_LDA_tools
import string
import copy
import SumK_LDA_Transport_Wien2k_input as Wien
def Read_Fortran_File (filename):
""" Returns a generator that yields all numbers in the Fortran file as float, one by one"""
import os.path
@ -918,7 +879,7 @@ class TransportEtOptic(SumkLDATools):
def bandwinfromwiencase(self, wiencase):
""" read in the band window from wiencase.outbwin file.
"""
bandwin = [numpy.zeros(self.n_k * 2, dtype=int).reshape(self.n_k, 2) for isp in range(self.SP + 1 - self.SO)]
bandwin = [numpy.zeros((self.n_k, 2), dtype=int) for isp in range(self.SP + 1 - self.SO)]
for isp in range(self.SP + 1 - self.SO):
if(self.SP == 0 or self.SO == 1):
winfile = Read_Fortran_File2(wiencase + ".oubwin")

2
python/SumK_LDA_Transport_Wien2k_input.py
View File

@ -97,7 +97,7 @@ class Velocities:
if(nu_prime != nu):
vxyz[nu_prime][nu][i] = vxyz[nu][nu_prime][i].conjugate()
vec.vel = vxyz
vec.vel = vxyz
self.vks.append(vec)
except IOError:

200
python/converters/wien2k_converter.py
View File

@ -21,7 +21,7 @@
################################################################################
from types import *
import numpy
import numpy, os.path
from pytriqs.archive import *
from converter_tools import *
@ -33,7 +33,7 @@ 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', repacking = False):
bands_subgrp = 'dft_bands_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.
"""
@ -51,7 +51,12 @@ class Wien2kConverter(ConverterTools):
self.parproj_subgrp = parproj_subgrp
self.symmpar_subgrp = symmpar_subgrp
self.bands_subgrp = bands_subgrp
self.transp_subgrp = transp_subgrp
self.fortran_to_replace = {'D':'E'}
self.vel_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:
import os.path
@ -363,6 +368,197 @@ class Wien2kConverter(ConverterTools):
del ar
def convert_transport_input(self, spinbl=['']):
"""
Reads the input files necessary for transport calculations
and stores the data in the HDFfile
"""
#Read and write files only on the master node
if not (mpi.is_master_node()): return
# Check if SP, SO and n_k are already in h5
ar = HDFArchive(self.hdf_file, 'a')
if not (self.lda_subgrp in ar): raise IOError, "No SumK_LDA subgroup in hdf file found! Call convert_dmft_input first."
SP = ar[self.lda_subgrp]['SP']
SO = ar[self.lda_subgrp]['SO']
n_k = ar[self.lda_subgrp]['n_k']
del ar
# Read relevant data from .pmat file
############################################
vk = []
kp = []
bandwin_opt = []
for ispinbl in spinbl:
vks = []
kps = []
bandwins_opt = []
if not (os.path.exists(self.vel_file + ispinbl)) : raise IOError, "File %s does not exist" %self.vel_file+ispinbl
print "Reading input from %s..."%self.vel_file+ispinbl
with open(self.vel_file + ispinbl) as f:
while 1:
try:
s = f.readline()
if (s == ''):
break
except:
break
try:
[k, nu1, nu2] = [int(x) for x in s.strip().split()]
bandwins_opt.append((nu1,nu2))
dim = nu2 - nu1 +1
v_xyz = numpy.zeros((dim,dim,3), dtype = complex)
# kp.append(f.readline().strip().split())
temp = f.readline().strip().split()
kps.append(numpy.array([float(t) for t in temp[0:3]]))
for nu_i in xrange(dim):
for nu_j in xrange(nu_i, dim):
for i in xrange(3):
s = f.readline().strip("\n ()").split(',')
v_xyz[nu_i][nu_j][i] = float(s[0]) + float(s[1])*1j
if (nu_i != nu_j):
v_xyz[nu_j][nu_i][i] = v_xyz[nu_i][nu_j][i].conjugate()
vks.append(v_xyz)
except IOError:
raise "Wien2k_converter : reading file %s failed" %self.vel_file
vk.append(vks)
kp.append(kps)
bandwin_opt.append(numpy.array(bandwins_opt))
print "Read in %s file done!" %self.vel_file
# Read relevant data from .struct file
############################################
if not (os.path.exists(self.struct_file)) : raise IOError, "File %s does not exist" %self.struct_file
print "Reading input from %s..."%self.struct_file
with open(self.struct_file) as f:
try:
f.readline() #title
temp = f.readline() #lattice
#latticetype = temp[0:10].split()[0]
latticetype = temp.split()[0]
print 'Lattice: ', latticetype
f.readline()
temp = f.readline().strip().split() # lattice constants
latticeconstants = numpy.array([float(t) for t in temp[0:3]])
latticeangles = numpy.array([float(t) for t in temp[3:6]])
latticeangles *= numpy.pi/180.0
print 'Lattice constants: ', latticeconstants
print 'Lattice angles: ', latticeangles
except IOError:
raise "Wien2k_converter : reading file %s failed" %self.struct_file
print "Read in %s file done!" %self.struct_file
# Read relevant data from .outputs file
############################################
if not (os.path.exists(self.outputs_file)) : raise IOError, "File %s does not exist" %self.outputs_file
print "Reading input from %s..."%self.outputs_file
symmcartesian = []
taucartesian = []
with open(self.outputs_file) as f:
try:
while 1:
temp = f.readline().strip(' ').split()
if (temp[0] =='PGBSYM:'):
nsymm = int(temp[-1])
break
for i in range(nsymm):
while 1:
temp = f.readline().strip().split()
if (temp[0] == 'Symmetry'):
break
# read cartesian symmetries
symmt = numpy.zeros((3, 3), dtype = float)
taut = numpy.zeros(3, dtype = float)
for ir in range(3):
temp = f.readline().strip().split()
for ic in range(3):
symmt[ir, ic] = float(temp[ic])
temp = f.readline().strip().split()
for ir in range(3):
taut[ir] = float(temp[ir])
symmcartesian.append(symmt)
taucartesian.append(taut)
except IOError:
raise "Wien2k_converter : reading file %s failed" %self.outputs_file
print "Read in %s file done!" %self.outputs_file
# Read relevant data from .oubwin/up/down files
############################################
# convert_dmft_inputar = HDFArchive(self.hdf_file, 'a')
bandwin = [numpy.zeros((n_k, 2), dtype=int) for isp in range(SP + 1 - SO)]
for isp in range(SP + 1 - SO):
if(SP == 0 or SO == 1):
if not (os.path.exists(self.oubwin_file)) : raise IOError, "File %s does not exist" %self.oubwin_file
print "Reading input from %s..."%self.oubwin_file
f = read_fortran_file(self.oubwin_file)
elif (SP == 1 and isp == 0):
if not (os.path.exists(self.oubwin_file+'up')) : raise IOError, "File %s does not exist" %self.oubwin_file+'up'
print "Reading input from %s..."%self.oubwin_file+'up'
f = read_fortran_file(self.oubwin_file+'up')
elif (SP == 1 and isp ==1):
if not (os.path.exists(self.oubwin_file+'dn')) : raise IOError, "File %s does not exist" %self.oubwin_file+'dn'
print "Reading input from %s..."%self.oubwin_file+'dn'
f = read_fortran_file(self.oubwin_file+'dn')
else:
assert 0, "Reding oubwin error! Check SP and SO!"
assert int(f.next()) == n_k, "Number of k-points is unconsistent in oubwin file!"
assert int(f.next()) == SO, "SO is unconsistent in oubwin file!"
for i in xrange(n_k):
f.next()
bandwin[isp][i, 0] = f.next()
bandwin[isp][i, 1] = f.next()
f.next()
print "Read in %s files done!" %self.oubwin_file
# 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!!!
# Data from .pmat file
ar[self.transp_subgrp]['bandwin_opt'] = bandwin_opt
ar[self.transp_subgrp]['kp'] = kp
ar[self.transp_subgrp]['vk'] = vk
# Data from .struct file
ar[self.transp_subgrp]['latticetype'] = latticetype
ar[self.transp_subgrp]['latticeconstants'] = latticeconstants
ar[self.transp_subgrp]['latticeangles'] = latticeangles
# Data from .outputs file
ar[self.transp_subgrp]['nsymm'] = nsymm
ar[self.transp_subgrp]['symmcartesian'] = symmcartesian
ar[self.transp_subgrp]['taucartesian'] = taucartesian
# Data from .oubwin files
ar[self.transp_subgrp]['bandwin'] = bandwin
del ar
def convert_symmetry_input(self, orbits, symm_file, symm_subgrp, SO, SP):
"""
Reads input for the symmetrisations from symm_file, which is case.sympar or case.symqmc.