def test_read_matdyn_freq_disp():
# Parse matdyn frequency file. In QE 5.x the path_norm and band structure
# is also directly written to a file with suffix ".gp", i.e.
# "matdyn.freq.disp.gp"
fn = unpack_compressed('files/qe_matdyn_disp/matdyn.freq.disp.gz')
kk, ff = pwscf.read_matdyn_freq(fn)
d = np.loadtxt('files/qe_matdyn_disp/matdyn.freq.disp.gp.gz')
assert np.allclose(kpath.get_path_norm(kk), d[:,0])
assert np.allclose(ff, d[:,1:])
def test_read_matdyn():
# matdyn.freq
kpoints, freqs = pwscf.read_matdyn_freq('files/matdyn.freq')
aae(kpoints, kpoints_ref)
aae(freqs, freqs_ref)
# matdyn modes: read_matdyn_modes()
qpoints, freqs, vecs = pwscf.read_matdyn_modes('files/matdyn.modes',
natoms=2)
aae(qpoints, qpoints_ref)
aae(freqs, freqs_modes_ref)
aae(vecs.real, vecs_real_ref)
aaae(vecs.imag, vecs_imag_ref)
txt = common.template_replace(templ_txt,
rules,
conv=True,
mode='txt')
common.file_write(matdyn_in_fn, txt)
common.system("gunzip q2r.fc.gz; matdyn.x < %s; gzip q2r.fc" %matdyn_in_fn)
# parse matdyn output and plot
# define special points path, used in plot_dis() to plot lines at special
# points and make x-labels
sp = kpath.SpecialPointsPath(ks=sp_points, ks_frac=sp_points_frac,
symbols=sp_symbols)
# QE 4.x, 5.x
ks, freqs = pwscf.read_matdyn_freq(matdyn_freq_fn)
fig,ax = kpath.plot_dis(kpath.get_path_norm(ks_path), freqs, sp, marker='', ls='-', color='k')
# QE 5.x
##d = np.loadtxt(matdyn_freq_fn + '.gp')
##fig,ax = kpath.plot_dis(d[:,0], d[:,1:], sp, marker='', ls='-', color='k')
# if needed
#ax.set_ylim(...)
#mpl.plt.show()
mpl.plt.savefig('1.pdf')
# Band jumps at Gamma
# -------------------
# Either use many points in kpath() or split sp_points in two sets: sp_points_1
'XXXFNFREQ': matdyn_freq_fn,
}
txt = common.template_replace(templ_txt, rules, conv=True, mode='txt')
common.file_write(matdyn_in_fn, txt)
common.system("gunzip q2r.fc.gz; matdyn.x < %s; gzip q2r.fc" % matdyn_in_fn)
# parse matdyn output and plot
# define special points path, used in plot_dis() to plot lines at special
# points and make x-labels
sp = kpath.SpecialPointsPath(ks=sp_points,
ks_frac=sp_points_frac,
symbols=sp_symbols)
# QE 4.x, 5.x
ks, freqs = pwscf.read_matdyn_freq(matdyn_freq_fn)
fig, ax = kpath.plot_dis(kpath.get_path_norm(ks_path),
freqs,
sp,
marker='',
ls='-',
color='k')
# QE 5.x
##d = np.loadtxt(matdyn_freq_fn + '.gp')
##fig,ax = kpath.plot_dis(d[:,0], d[:,1:], sp, marker='', ls='-', color='k')
# if needed
#ax.set_ylim(...)
#mpl.plt.show()
# &plot nbnd= 6, nks= 101 /
# 0.000000 0.000000 0.000000
# 0.0000 0.0000 0.0000 456.2385 456.2385 871.5931
# 0.037500 0.037500 0.000000
# 23.8811 37.3033 54.3776 455.7569 457.2338 869.8832
# ....
if __name__ == '__main__':
import warnings
## warnings.simplefilter('always')
import matplotlib.pyplot as plt
import sys
from pwtools.pwscf import read_matdyn_freq
from pwtools.kpath import plot_dis, get_path_norm
if len(sys.argv) > 2:
warnings.warn('kpath definition file no longer supported')
# QE 5.x: plot matdyn.freq.gp
#
##import numpy as np
##data = np.loadtxt(sys.argv[1])
##path_norm = data[:,0]
##freqs = data[:,1:]
ks, freqs = read_matdyn_freq(sys.argv[1])
path_norm = get_path_norm(ks)
plt.plot(path_norm, freqs, 'k')
plt.show()
# 0.0000 0.0000 0.0000 456.2385 456.2385 871.5931
# 0.037500 0.037500 0.000000
# 23.8811 37.3033 54.3776 455.7569 457.2338 869.8832
# ....
if __name__ == '__main__':
import warnings
warnings.simplefilter('always')
import matplotlib.pyplot as plt
import sys
from pwtools.pwscf import read_matdyn_freq
from pwtools.kpath import plot_dis, get_path_norm
if len(sys.argv) > 2:
warnings.warn('kpath definition file no longer supported')
# QE 5.x: plot matdyn.freq.gp
#
##import numpy as np
##data = np.loadtxt(sys.argv[1])
##path_norm = data[:,0]
##freqs = data[:,1:]
ks, freqs = read_matdyn_freq(sys.argv[1])
path_norm = get_path_norm(ks)
plt.plot(path_norm, freqs, 'k')
plt.show()
