from qecalc.qetask.matdyntask import MatdynTask
from qecalc.qetask.pwtask import PWTask
from qeutils import kmesh
from qeutils.bandstobxsf import bandstobxsf
matdyn = MatdynTask('config.ini')
pw = PWTask('config.ini')
pw.input.parse()
matdyn.input.parse()
qmesh = [17,17,17]
qpoints = kmesh.kMeshCart(qmesh,pw.input.structure.lattice.reciprocalBase())
matdyn.input.qpoints.set(qpoints)
matdyn.input.save()
matdyn.launch()
#matdyn.output.parse()
modes, freqs, qpts = matdyn.output.property('multi phonon')
bands = kmesh.packBands(qmesh, freqs)
phononEnergy = 720.0
bandstobxsf(phononEnergy, pw.input.structure.lattice.reciprocalBase(), bands,\
'phonons.bxsf')
s = s + " END_BANDGRID_3D\n END_BLOCK_BANDGRID_3D"
file.write(s)
file.close()
if __name__ == "__main__":
from qecalc.qetask.pwtask import PWTask
from qeutils import kmesh
pw = PWTask("config.ini")
pw.input.parse()
pw.output.parse()
# print pw.output.property('fermi energy')
kpoints = [17, 17, 17]
bands = kmesh.packBands(kpoints, pw.output.property("bands")[1])
# numpy.zeros((pw.output.property('bands')[1].shape[1], kpoints[0], kpoints[1], kpoints[2]))
# print bands
# for iband in range(pw.output.property('bands')[1].shape[1]):
# for kz in range(kpoints[2]):
# for ky in range(kpoints[1]):
# for kx in range(kpoints[0]):
# bands[iband,kx,ky,kz] = \
# pw.output.property('bands')[1][\
# kpoints[2]*kpoints[1]*kz + kpoints[1]*ky + kx,iband]
# bands = pw.output.property('bands')[1].transpose().reshape(\
# -1, kpoints[0],kpoints[1],kpoints[2])
print bands
print bands.shape
# pw.output.property('fermi energy')[0]
bandstobxsf(7.8071, pw.input.structure.lattice.reciprocalBase(), bands, "test.bxsf")
# (C) 2009 All Rights Reserved
#
# File coded by: Nikolay Markovskiy
#
# See AUTHORS.txt for a list of people who contributed.
# See LICENSE.txt for license information.
#
# ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
from qecalc.qetask.pwtask import PWTask
from qeutils import kmesh
from qeutils import bandstobxsf
if __name__ == "__main__":
pw = PWTask('config.ini')
pw.input.parse()
pw.output.parse()
print pw.output.property('fermi energy')
kpoints = [17, 17, 17]
bands = kmesh.packBands(kpoints, pw.output.property('bands')[1])
bandstobxsf(7.8071, \
pw.input.structure.lattice.reciprocalBase(), \
bands, 'test.bxsf')
__author__ = "Nikolay Markovskiy"
__date__ = "$Dec 4, 2009 7:52:03 PM$"