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Fix bug in atom_types. 

The atom_types were not correctly set because the Potential
object instanciation was done after the cluster creation!
This is an issue.
This commit is contained in:
Sylvain Tricot 2021-02-22 20:22:58 +01:00
parent a62f78f2a7
commit 979947a013
1 changed files with 3 additions and 3 deletions
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6
tests/sprkkr/copper/Cu.py
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@ -12,6 +12,7 @@ from sprkkr.calculator import SPRKKR
from ase.build import bulk from ase.build import bulk
logging.basicConfig(level=logging.DEBUG) logging.basicConfig(level=logging.DEBUG)
logger = logging.getLogger(__name__) logger = logging.getLogger(__name__)
@ -57,6 +58,8 @@ if 'sprkkr' in sys.argv:
# ######### MsSpec part # ######### MsSpec part
if 'msspec' in sys.argv: if 'msspec' in sys.argv:
pot = SPRKKRPotential(Cu, "Cu/Cu.pot_new", *glob.glob("Cu/*PHAGEN.pot"))
nplanes = 3 nplanes = 3
cluster = hemispherical_cluster(Cu, planes=nplanes, cluster = hemispherical_cluster(Cu, planes=nplanes,
emitter_plane=nplanes-1) emitter_plane=nplanes-1)
@ -64,10 +67,7 @@ if 'msspec' in sys.argv:
calc = MSSPEC(folder="calc") calc = MSSPEC(folder="calc")
calc.set_atoms(cluster) calc.set_atoms(cluster)
pot = SPRKKRPotential(Cu, "Cu/Cu.pot", *glob.glob("Cu/*PHAGEN.pot"))
calc.tmatrix_parameters.potential = pot calc.tmatrix_parameters.potential = pot
calc.phagen_parameters.noproto = '.true.'
data = calc.get_theta_scan(level='2p3/2') data = calc.get_theta_scan(level='2p3/2')
data.view() data.view()