def test_kpath():
# only API
vecs = np.random.rand(10,3)
kpath.kpath(vecs, N=15)
[0,0,.5],
[0.5,0,.5],
[0.5,0.5,.5],
[0.0,0.5,.5],
[0,0,.5],
])
# recip. cell in 2*pi/alat units, need this to make QE happy, q-points in
# matdyn.in and matdyn.freq output file are cartesian in 2*pi/alat
st = io.read_pw_scf('pw.out')
rcell_reduced = crys.recip_cell(st.cell) / 2.0 / np.pi * st.cryst_const[0]
sp_points = np.dot(sp_points_frac, rcell_reduced)
# fine path: use N=500 for nice LO-TO split jumps [see below for more comments
# on that]
ks_path = kpath.kpath(sp_points, N=50)
# call matdyn.x
templ_txt = """
&input
asr='crystal',
XXXMASS
flfrc='q2r.fc',
flfrq='XXXFNFREQ'
/
XXXNKS
XXXKS
"""
matdyn_in_fn = 'matdyn.disp.in'
matdyn_freq_fn = 'matdyn.freq.disp'
mass_str = '\n'.join("amass(%i)=%e" %(ii+1,m) for ii,m in \
def test_kpath():
# only API
vecs = np.random.rand(10, 3)
kpath.kpath(vecs, N=15)
[0,0,.5],
[0.5,0,.5],
[0.5,0.5,.5],
[0.0,0.5,.5],
[0,0,.5],
])
# recip. cell in 2*pi/alat units, need this to make QE happy, q-points in
# matdyn.in and matdyn.freq output file are cartesian in 2*pi/alat
st = io.read_pw_scf('pw.out')
rcell_reduced = crys.recip_cell(st.cell) / 2.0 / np.pi * st.cryst_const[0]
sp_points = np.dot(sp_points_frac, rcell_reduced)
# fine path: use N=500 for nice LO-TO split jumps [see below for more comments
# on that]
ks_path = kpath.kpath(sp_points, N=50)
# call matdyn.x
templ_txt = """
&input
asr='crystal',
XXXMASS
flfrc='q2r.fc',
flfrq='XXXFNFREQ'
/
XXXNKS
XXXKS
"""
matdyn_in_fn = 'matdyn.disp.in'
matdyn_freq_fn = 'matdyn.freq.disp'
mass_str = '\n'.join("amass(%i)=%e" %(ii+1,m) for ii,m in \
[0.63040557, 0.36959443, 0. ],
[0.76081114, 0.5, 0.23918886],
[0.63040557, 0.63040557, 0.23918886],
[0.5, 0.5, 0.5],
[0.76081114, 0.36959443, 0.36959443],
])
# recip. cell in 2*pi/alat units, need this to make QE happy, q-points in
# matdyn.in and matdyn.freq output file are cartesian in 2*pi/alat
st = io.read_pw_scf('pw.out')
rcell_reduced = crys.recip_cell(st.cell) / 2.0 / np.pi * st.cryst_const[0]
sp_points = np.dot(sp_points_frac, rcell_reduced)
# fine path: use N=500 for nice LO-TO split jumps [see below for more comments
# on that]
ks_path = kpath.kpath(sp_points, N=100)
# call matdyn.x
templ_txt = """
&input
asr='crystal',
XXXMASS
flfrc='q2r.fc',
flfrq='XXXFNFREQ'
/
XXXNKS
XXXKS
"""
matdyn_in_fn = 'matdyn.disp.in'
matdyn_freq_fn = 'matdyn.freq.disp'
mass_str = '\n'.join("amass(%i)=%e" %(ii+1,m) for ii,m in \