def get_Y(lim_low, lim_high):
X = np.linspace(-5., 5., 600*2)
Y = np.zeros(600*2)
YU = np.zeros(600*2)
YD = np.zeros(600*2)
Yp = np.zeros(600*2)
YpU = np.zeros(600*2)
YpD = np.zeros(600*2)
no_eprimes = 0
for c in cells_to_check:
print c
zero = offsets[c]['VBM']
zeros_before = int(np.fabs(zero/dE))
zeros_after = 600 - zeros_before
#plt.plot([offsets[c]['Ef']-offsets[c]['VBM'],]*2, [-30,30], 'r--')
for eprime in eprime_dict[c]:
s = get_spin_mom(eprime, c)
if lim_low <= np.fabs(s) <= lim_high:
print s, eprime
x, y_u, y_d = get_at_pdos(c, eprime)
Y_u = np.concatenate((np.zeros(zeros_before),
y_u,
np.zeros(zeros_after)), axis=0)
Y_d = np.concatenate((np.zeros(zeros_before),
y_d,
np.zeros(zeros_after)), axis=0)
Y = Y + Y_u - Y_d
if to_switch[c][eprime]:
print c, eprime, 'switch'
YU -= Y_d
YD -= Y_u
else:
YU += Y_u
YD += Y_d
if 'ox' not in c:
at_e = ReadStruct('../../crystal_files/INPUT_'+c,
'crystal').atoms[eprime-1]
p_str= ReadStruct('../../crystal_files/INPUT_'+c+'p', 'crystal')
i_x, at_p = get_similar(at_e, p_str)
x, yy_u, yy_d = get_at_pdos(c+'p', i_x)
Yp_u = np.concatenate((np.zeros(zeros_before),
yy_u,
np.zeros(zeros_after)), axis=0)
Yp_d = np.concatenate((np.zeros(zeros_before),
yy_d,
np.zeros(zeros_after)), axis=0)
Yp = Yp + Yp_u - Yp_d
if to_switch[c][eprime]:
print c, eprime, 'switch'
YpU -= Yp_d
YpD -= Yp_u
else:
YpU += Yp_u
YpD += Yp_d
no_eprimes = no_eprimes + 1
return X, YU, YD, no_eprimes
YD = np.zeros(600*2)
Yp = np.zeros(600*2)
YpU = np.zeros(600*2)
YpD = np.zeros(600*2)
no_eprimes = 0
for c in cells_to_check:
print c
zero = offsets[c]['VBM']
zeros_before = int(np.fabs(zero/dE))
zeros_after = 600 - zeros_before
#plt.plot([offsets[c]['Ef']-offsets[c]['VBM'],]*2, [-30,30], 'r--')
for eprime in eprime_dict[c]:
s = get_spin_mom(eprime, c)
#lims = (0.0, 1.0)
#lims = (0.0, 0.2)
#lims = (0.2, 0.4)
#lims = (0.4, 0.6)
#lims = (0.6, 0.8)
lims = (0.6, 1.0)
if lims[0] <= np.fabs(s) <= lims[1]:
print s, eprime
x, y_u, y_d = get_at_pdos(c, eprime)
Y_u = np.concatenate((np.zeros(zeros_before),
y_u,
np.zeros(zeros_after)), axis=0)
Y_d = np.concatenate((np.zeros(zeros_before),
y_d,
np.zeros(zeros_after)), axis=0)
YD = np.zeros(600*2)
Yp = np.zeros(600*2)
YpU = np.zeros(600*2)
YpD = np.zeros(600*2)
no_bdimers = 0
for c in cells_to_check:
print c
zero = offsets[c]['VBM']
zeros_before = int(np.fabs(zero/dE))
zeros_after = 600 - zeros_before
#plt.plot([offsets[c]['Ef']-offsets[c]['VBM'],]*2, [-30,30], 'r--')
for bdimer in bdimer_dict[c]:
s = get_spin_mom(bdimer, c)
lims = (0.0, 1.0)
lims = (0.0, 0.4)
#lims = (0.2, 0.4)
#lims = (0.4, 0.6)
#lims = (0.6, 0.8)
#lims = (0.6, 1.0)
if lims[0] <= np.fabs(s) <= lims[1]:
print s, bdimer
x, y_u, y_d = get_at_pdos(c, bdimer)
Y_u = np.concatenate((np.zeros(zeros_before),
y_u,
np.zeros(zeros_after)), axis=0)
Y_d = np.concatenate((np.zeros(zeros_before),
y_d,
np.zeros(zeros_after)), axis=0)
Yp = np.zeros(600*2)
YpU = np.zeros(600*2)
YpD = np.zeros(600*2)
no_dimers = 0
for c in cells_to_check:
print '\n', c
zero = offsets[c]['VBM']
zeros_before = int(np.fabs(zero/dE))
zeros_after = 600 - zeros_before
#plt.plot([offsets[c]['Ef']-offsets[c]['VBM'],]*2, [-30,30], 'r--')
for dimer in dimer_dict[c]:
print dimer,
s = get_spin_mom(dimer, c)
lims = (0.0, 1.0)
print s,
#lims = (0.0, 0.4)
#lims = (0.2, 0.4)
#lims = (0.4, 0.6)
#lims = (0.6, 0.8)
lims = (0.6, 1.0)
if lims[0] <= np.fabs(s) <= lims[1]:
print s, dimer
x, y_u, y_d = get_at_pdos(c, dimer)
Y_u = np.concatenate((np.zeros(zeros_before),
y_u,
np.zeros(zeros_after)), axis=0)
Y_d = np.concatenate((np.zeros(zeros_before),
y_d,
'c2': [82],
'c3': [58, 66],
'c4': [65, 119],
'c5': [82, 102],
'c6': [66, 101, 119],
'c2ox': [72],
'c3ox': [65],
'c5ox': [65],
}
print 'Eprimes'
for c, eprimes in eprime_dict.items():
print c
for eprime in eprimes:
print '\t', eprime,
s_m = get_spin_mom(eprime, c)
#print '(s = ', s_m,
A0 = get_A0(eprime, c)
#print 'A ', A0, ')'
epr ,= plt.plot(s_m, 0.5, 'g.', label="$E'$")
print 'Dimers'
for c, dimers in dimer_dict.items():
print c
for dimer in dimers:
print '\t', dimer,
s_m = get_spin_mom(dimer, c)
#print '(s = ', s_m,
A0 = get_A0(dimer, c)
#print 'A ', A0, ')'
import math
import matplotlib.pyplot as plt
c1 = ReadStruct('../crystal_files/INPUT_hfo2si_c1')
c1ox = ReadStruct('../crystal_files/INPUT_hfo2si_c1ox')
c2ox = ReadStruct('../crystal_files/INPUT_hfo2si_c2ox')
c3ox = ReadStruct('../crystal_files/INPUT_hfo2si_c3ox')
pos_graph = {'Hf':0.5, 'Si':-0.5, 'O':0.}
x, y = [], []
print 'cell 1'
for no, at in enumerate(c1.atoms):
spin_mom = get_spin_mom(no+1, 'hfo2si_c1')
if math.fabs(spin_mom) > 0.5:
print no+1, at
y.append(pos_graph[at.species])
x.append(spin_mom)
print 'cell 1 ox'
for no, at in enumerate(c1ox.atoms):
spin_mom = get_spin_mom(no+1, 'hfo2si_c1ox')
if math.fabs(spin_mom) > 0.5:
print no+1, at
y.append(pos_graph[at.species])
x.append(spin_mom)
print 'cell 2 ox'
for no, at in enumerate(c2ox.atoms):
