Commit a0af5909 authored by Tuomas Rossi's avatar Tuomas Rossi Committed by Jens Jørgen Mortensen

Set setup path only for user-generated basis sets


(cherry picked from commit 6b0a9ef6)
parent 01d7ef6b
Pipeline #104472927 passed with stage
in 3 minutes and 43 seconds
......@@ -448,12 +448,18 @@ Similar basis sets can be generated based on atomic GLLB-SC orbitals:
.. literalinclude:: lcaotddft_Ag55/mybasis/basis.py
The Ag55 cluster can be calculated as in the above tutorial, once
the ground-state calculation has been modified to use
the generated setup and basis set:
the input scripts have been modified to use
the generated setup and basis set.
Changes to the ground-state script:
.. literalinclude:: lcaotddft_Ag55/mybasis/gs.py
:diff: lcaotddft_Ag55/gs.py
Changes to the time-propagation script:
.. literalinclude:: lcaotddft_Ag55/mybasis/td.py
:diff: lcaotddft_Ag55/td.py
The calculation with this generated "my" p-valence basis set results only in
small differences in the spectrum in comparison to
the distributed :ref:`pvalence basis sets`:
......
from gpaw.lcaotddft import LCAOTDDFT
from gpaw.lcaotddft.dipolemomentwriter import DipoleMomentWriter
from gpaw import setup_paths
# Insert the path to the created basis set
setup_paths.insert(0, '.')
# Parallelzation settings
parallel = {'sl_auto': True, 'domain': 2, 'augment_grids': True}
# Time propagation
td_calc = LCAOTDDFT('gs.gpw', parallel=parallel, txt='td.out')
DipoleMomentWriter(td_calc, 'dm.dat')
td_calc.absorption_kick([1e-5, 0.0, 0.0])
td_calc.propagate(10, 3000)
from gpaw.lcaotddft import LCAOTDDFT
from gpaw.lcaotddft.dipolemomentwriter import DipoleMomentWriter
from gpaw import setup_paths
setup_paths.insert(0, '.')
# Parallelzation settings
parallel = {'sl_auto': True, 'domain': 2, 'augment_grids': True}
......
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