def readDispersion(
datapath, Omega2 = 'Omega2', Polarizations = 'Polarizations',
Qgridinfo = 'Qgridinfo', DOS = 'DOS'):
"read dispersion in idf format"
Qgridinfo = os.path.join( datapath, Qgridinfo )
Omega2 = os.path.join( datapath, Omega2 )
Polarizations = os.path.join( datapath, Polarizations )
DOS = os.path.join( datapath, DOS )
from DOS import read
dummy, v, Z = read( DOS )
# v is in terahertz, and it is not angular frequency
from math import pi
E = v * 2*pi * 1e12 * hertz2mev
dos = E,Z
from Qgridinfo import read
reciprocalcell, ngridpnts = read( Qgridinfo )
from Omega2 import read as readOmega2
omega2 = readOmega2( Omega2 )[1]
#!!!
# sometime omega2 has negative values. have to make sure all values are
# positive
omega2[ omega2<0 ] = 0
import numpy as N
energies = N.sqrt(omega2) * hertz2mev
from Polarizations import read as readP
polarizations = readP( Polarizations )[1]
N_q, N_b_times_D, N_b, D, temp = polarizations.shape
assert temp == 2
assert N_b_times_D == N_b*D
assert D == len( ngridpnts )
assert D == len( reciprocalcell )
import operator
assert N_q == reduce( operator.mul, ngridpnts )
polarizations.shape = ngridpnts + (N_b_times_D, N_b, D, 2)
energies.shape = ngridpnts + (N_b_times_D, )
nAtoms = N_b
dimension = D
#Qaxes = [
# (0, length(reciprocalcell[i]) / (ngridpnts[i] - 1), ngridpnts[i])
# for i in range( D )
# ]
Qaxes = zip(reciprocalcell, ngridpnts)
return nAtoms, dimension, Qaxes, polarizations, energies, dos
def readDOS(datapath):
from DOS import read
dummy, v, Z = read( datapath )
# v is in terahertz, and it is not angular frequency
from math import pi
E = v * 2*pi * 1e12 * hertz2mev
dos = E,Z
return dos
