Exemple #1
0
def test_plot_dis():
    spp = kpath.SpecialPointsPath(ks=np.array([[0,0,0], [.5,0,0], [.7,0,0]]),
                                  ks_frac=np.array([[0,0,0], [.55,0,0], [.77,0,0]]),  
                                  symbols=['A','B', 'C'])
    path_norm = np.linspace(0,1,100)
    nfreq = 5
    freqs = np.random.rand(100, nfreq) 
    try:
        print os.environ['DISPLAY']
        fig1,ax1,axdos1 = kpath.plot_dis(path_norm, freqs, spp,
                                         show_coords='cart')
        assert axdos1 is None
        fig2,ax2 = mpl.fig_ax()
        kpath.plot_dis(path_norm, freqs, spp, ax=ax2, show_coords='frac')
        lines1 = ax1.get_lines()
        lines2 = ax2.get_lines()
        for idx in range(nfreq):
            x1 = lines1[idx].get_xdata()
            x2 = lines2[idx].get_xdata()
            y1 = lines1[idx].get_ydata()
            y2 = lines2[idx].get_ydata()
            assert (x1 == x2).all()
            assert (y1 == y2).all()
        faxis = np.linspace(freqs.min(), freqs.max(), 30)                
        dos = np.array([faxis, np.random.rand(len(faxis))]).T            
        fig3,ax3,ax3dos = kpath.plot_dis(path_norm, freqs, spp, dos=dos,
                                         show_coords=None)
        # plot 90 rotated -> x and y swapped
        assert (ax3dos.get_lines()[0].get_xdata() == dos[:,1]).all()
        assert (ax3dos.get_lines()[0].get_ydata() == dos[:,0]).all()
    except KeyError:
        tools.skip("no DISPLAY environment variable, skipping test")
Exemple #2
0
def test_plot_dis():
    spp = kpath.SpecialPointsPath(ks=np.array([[0, 0, 0], [.5, 0, 0],
                                               [.7, 0, 0]]),
                                  ks_frac=np.array([[0, 0, 0], [.55, 0, 0],
                                                    [.77, 0, 0]]),
                                  symbols=['A', 'B', 'C'])
    path_norm = np.linspace(0, 1, 100)
    nfreq = 5
    freqs = np.random.rand(100, nfreq)
    try:
        print(os.environ['DISPLAY'])
        fig1, ax1, axdos1 = kpath.plot_dis(path_norm,
                                           freqs,
                                           spp,
                                           show_coords='cart')
        assert axdos1 is None
        fig2, ax2 = mpl.fig_ax()
        kpath.plot_dis(path_norm, freqs, spp, ax=ax2, show_coords='frac')
        lines1 = ax1.get_lines()
        lines2 = ax2.get_lines()
        for idx in range(nfreq):
            x1 = lines1[idx].get_xdata()
            x2 = lines2[idx].get_xdata()
            y1 = lines1[idx].get_ydata()
            y2 = lines2[idx].get_ydata()
            assert (x1 == x2).all()
            assert (y1 == y2).all()
        faxis = np.linspace(freqs.min(), freqs.max(), 30)
        dos = np.array([faxis, np.random.rand(len(faxis))]).T
        fig3, ax3, ax3dos = kpath.plot_dis(path_norm,
                                           freqs,
                                           spp,
                                           dos=dos,
                                           show_coords=None)
        # plot 90 rotated -> x and y swapped
        assert (ax3dos.get_lines()[0].get_xdata() == dos[:, 1]).all()
        assert (ax3dos.get_lines()[0].get_ydata() == dos[:, 0]).all()
    except KeyError:
        tools.skip("no DISPLAY environment variable, skipping test")
                              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
# = something--Gamma and sp_points_2=Gamma--something_else. Do the whole
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
# -------------------
Exemple #5
0
                             ks_frac=sp_points_frac,
                             symbols=sp_symbols)

# QE 4.x, 5.x
# ks is the coordinates of kpoints and the freqs is the frequencies for each band
ks, freqs = pwscf.read_matdyn_freq(matdyn_freq_fn)
print(type(sp))
print(dir(sp))
print(sp.path_norm)
ylim = (-10, 1000)

#print(dir(sp_points))
fig, ax, t = kpath.plot_dis(kpath.get_path_norm(ks_path),
                            freqs,
                            sp,
                            marker='',
                            ls='-',
                            color='blue',
                            ylim=ylim)  #t after 'ax,' was added by ywfang
nrm = sp.path_norm
print('nrm is', nrm)
print(type(nrm))
ax.vlines(nrm, ylim[0], ylim[1], color='k', linestyle='--')
ax.hlines(y=0, xmin=nrm[0], xmax=nrm[-1], color='red')
ax.set_ylim(list(ylim))
# 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(...)