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# Creates: na2_casida_Ffe.png, na2_casida_Frho.png, na2_casida_Fphi.png
# -*- coding: utf-8 -*-
from gpaw.mpi import world
import numpy as np
import matplotlib.pyplot as plt
from gpaw.inducedfield.inducedfield_base import BaseInducedField
from gpaw.tddft.units import aufrequency_to_eV
assert world.size == 1, 'Script should be run in serial mode (one process).'
# Helper function
def do_plot(d_g, ng, box, atoms):
# Take slice of data array
d_yx = d_g[:, ng[1] // 2, :]
y = np.linspace(0, box[0], ng[0])
ylabel = u'x / Å'
x = np.linspace(0, box[2], ng[2])
xlabel = u'z / Å'
# Plot
plt.figure()
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(f'Field enhancement @ {freq:.2f} eV')
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
ng = d_g.shape
do_plot(d_g, ng, box, atoms)
plt.title(f'Imaginary part of induced charge density @ {freq:.2f} eV')
plt.savefig('na2_casida_Frho.png', bbox_inches='tight')
# Imaginary part of potential
d_g = ind.Fphi_wg[w].imag * 1e-3 # Multiply by kick strength
ng = d_g.shape
do_plot(d_g, ng, box, atoms)
plt.title(f'Imaginary part of induced potential @ {freq:.2f} eV')
plt.savefig('na2_casida_Fphi.png', bbox_inches='tight')
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