Commit f9f419f1 authored by kuismam's avatar kuismam

Add realistic spectrum calculation

parent 1bf70ce6
def agts(queue):
basis = queue.add('lcaotddft_basis.py', ncpus=1, walltime=1)
queue.add('lcaotddft_ag55.py', deps=[basis], ncpus=64, walltime=1)
ag55 = queue.add('lcaotddft_ag55.py', deps=[basis], ncpus=64, walltime=120)
queue.add('lcaotddft_fig1.py', deps=[ag55], creates='fig1.png')
......@@ -288,6 +288,11 @@ This code uses ScaLAPACK parallelization with 64 cores.
.. literalinclude:: lcaotddft_ag55.py
Code runs for approximately two wall hours. The resulting spectrum shows already emerging plasmonic excitation around 4 eV.
For more details, see [#Kuisma2015]_.
.. image:: fig1.png
Advanced tutorial - large organic molecule
==========================================
......
import numpy as np
import matplotlib.pyplot as plt
plt.figure(figsize=(6, 6 / 2**0.5))
data = np.loadtxt('ag55.spec')
plt.plot(data[:,0], data[:,1],'k')
plt.title(r'Absorption spectrum of $Ag_{55}$ with GLLB-SC potential')
plt.xlabel('eV')
plt.ylabel('Absorption (arbitary units)')
plt.savefig('fig1.png')
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