Commit 76e582f8 authored by Tuomas Rossi's avatar Tuomas Rossi

Move Ag55 tutorial to its own directory

parent 3d1f1bbd
......@@ -3,7 +3,4 @@ from myqueue.task import task
def create_tasks():
return [
task('[email protected]:10m'),
task('[email protected]:2h', deps='lcaotddft_basis.py'),
task('lcaotddft_fig1.py', deps='lcaotddft_ag55.py'),
task('[email protected]:40m')]
......@@ -407,20 +407,20 @@ is **better** than the default double-zeta polarized one.
We will use the 11-electron Ag setup, since the semi-core p states included
in the default setup are not relevant here.
.. literalinclude:: lcaotddft_basis.py
.. literalinclude:: lcaotddft_Ag55/basis.py
We calculate the icosahedral Ag55 cluster: :download:`ag55.xyz`
We calculate :download:`an icosahedral Ag55 cluster <lcaotddft_Ag55/Ag55.xyz>`.
This code uses ScaLAPACK parallelization with 48 cores.
.. literalinclude:: lcaotddft_ag55.py
.. literalinclude:: lcaotddft_Ag55/ag55.py
Code runs for approximately two hours wall-clock time.
The resulting spectrum shows already emerging plasmonic excitation
around 4 eV.
For more details, see [#Kuisma2015]_.
.. image:: fig1.png
.. image:: lcaotddft_Ag55/fig1.png
.. TODO
......
from myqueue.task import task
def create_tasks():
return [
task('[email protected]:10m'),
task('[email protected]:2h', deps='basis.py'),
task('fig1.py', deps='ag55.py'),
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