# Calculate induced electric field
ind.calculate_induced_field(gridrefinement=2,
from_density='comp',
poissonsolver=poissonsolver,
extend_N_cd=3 * np.ones((3, 2), int),
deextend=True)
# Save
ind.write('na2_td_field.ind', 'all')
ind.paw = None
td_calc = None
ind = None
# Read data (test also field data I/O)
ind = BaseInducedField(filename='na2_td_field.ind',
readmode='field')
# Estimate tolerance (worst case error accumulation)
tol = (iterations * ind.fieldgd.integrate(ind.fieldgd.zeros() + 1.0) *
max(density_eps, np.sqrt(poisson_eps)))
# tol = 0.038905993684
if do_print_values:
print('tol = %.12f' % tol)
# Test
val1 = ind.fieldgd.integrate(ind.Ffe_wg[0])
val2 = ind.fieldgd.integrate(np.abs(ind.Fef_wvg[0][0]))
val3 = ind.fieldgd.integrate(np.abs(ind.Fef_wvg[0][1]))
val4 = ind.fieldgd.integrate(np.abs(ind.Fef_wvg[0][2]))
val5 = ind.fieldgd.integrate(ind.Ffe_wg[1])
val6 = ind.fieldgd.integrate(np.abs(ind.Fef_wvg[1][0]))
ax = plt.subplot(1, 1, 1)
X, Y = np.meshgrid(x, y)
plt.contourf(X, Y, d_yx, 40)
plt.colorbar()
for atom in atoms:
pos = atom.position
plt.scatter(pos[2], pos[0], s=50, c='k', marker='o')
plt.xlabel(xlabel)
plt.ylabel(ylabel)
plt.xlim([x[0], x[-1]])
plt.ylim([y[0], y[-1]])
ax.set_aspect('equal')
# Read InducedField object
ind = BaseInducedField('na2_td_field.ind', readmode='all')
# Choose array
w = 1 # Frequency index
freq = ind.omega_w[w] * aufrequency_to_eV # Frequency
box = np.diag(ind.atoms.get_cell()) # Calculation box
d_g = ind.Ffe_wg[w] # Data array
ng = d_g.shape # Size of grid
atoms = ind.atoms # Atoms
do_plot(d_g, ng, box, atoms)
plt.title('Field enhancement @ %.2f eV' % freq)
plt.savefig('na2_td_Ffe.png', bbox_inches='tight')
# Imaginary part of density
d_g = ind.Frho_wg[w].imag
plt.colorbar()
for atom in atoms:
pos = atom.position
plt.scatter(pos[1], pos[0], s=50, c='k', marker='o')
plt.xlabel(xlabel)
plt.ylabel(ylabel)
plt.xlim([x[0], x[-1]])
plt.ylim([y[0], y[-1]])
ax.set_aspect('equal')
for fname, name in zip(
['cl_field.ind', 'qm_field.ind', 'tot_field.ind'],
['Classical subsystem', 'Quantum subsystem', 'Total hybrid system']):
# Read InducedField object
ind = BaseInducedField(fname, readmode='all')
# Choose array
w = 0 # Frequency index
freq = ind.omega_w[w] * aufrequency_to_eV # Frequency
box = np.diag(ind.atoms.get_cell()) # Calculation box
d_g = ind.Ffe_wg[w] # Data array
ng = d_g.shape # Size of grid
atoms = ind.atoms # Atoms
do_plot(d_g, ng, box, atoms)
plt.title('%s\nField enhancement @ %.2f eV' % (name, freq))
plt.savefig(fname + '_Ffe.png', bbox_inches='tight')
# Imaginary part of density
d_g = ind.Frho_wg[w].imag
ax = plt.subplot(1, 1, 1)
X, Y = np.meshgrid(x, y)
plt.contourf(X, Y, d_yx, 40)
plt.colorbar()
for atom in atoms:
pos = atom.position
plt.scatter(pos[2], pos[0], s=50, c='k', marker='o')
plt.xlabel(xlabel)
plt.ylabel(ylabel)
plt.xlim([x[0], x[-1]])
plt.ylim([y[0], y[-1]])
ax.set_aspect('equal')
# Read InducedField object
ind = BaseInducedField('na2_casida_field.ind', readmode='all')
# Choose array
w = 1 # Frequency index
freq = ind.omega_w[w] * aufrequency_to_eV # Frequency
box = np.diag(ind.atoms.get_cell()) # Calculation box
d_g = ind.Ffe_wg[w] # Data array
ng = d_g.shape # Size of grid
atoms = ind.atoms # Atoms
do_plot(d_g, ng, box, atoms)
plt.title('Field enhancement @ %.2f eV' % freq)
plt.savefig('na2_casida_Ffe.png', bbox_inches='tight')
# Imaginary part of density
d_g = ind.Frho_wg[w].imag * 1e-3 # Multiply by kick strength
def equal(x, y, tol):
new_ref_values.append(x)
ref_values = [
72404.467117024149, 0.520770766296, 0.520770766299, 0.830247064075,
72416.234345610734, 0.517294132489, 0.517294132492, 0.824704513888,
2451.767847927681, 0.088037476748, 0.088037476316, 0.123334033914,
2454.462292798476, 0.087537484422, 0.087537483971, 0.122592730690,
76582.089818637178, 0.589941751987, 0.589941751804, 0.869526245360,
76592.175846021099, 0.586223386358, 0.586223386102, 0.864478308364
]
for fname in ['cl_field.ind', 'qm_field.ind', 'tot_field.ind']:
ind = BaseInducedField(filename=fname, readmode='field')
# Estimate tolerance (worst case error accumulation)
tol = (iterations * ind.fieldgd.integrate(ind.fieldgd.zeros() + 1.0) *
max(density_eps, np.sqrt(poisson_eps)))
if do_print_values:
print('tol = %.12f' % tol)
for w in range(len(frequencies)):
val = ind.fieldgd.integrate(ind.Ffe_wg[w])
equal(val, ref_values.pop(0), tol)
for v in range(3):
val = ind.fieldgd.integrate(np.abs(ind.Fef_wvg[w][v]))
equal(val, ref_values.pop(0), tol)
if do_print_values:
print('ref_values = [')
for val in new_ref_values:
