53 lines
1.5 KiB
Python
53 lines
1.5 KiB
Python
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# coding: utf-8
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from ase import Atoms
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from ase.io import write,read
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from ase.visualize import view
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from scipy.spatial import ConvexHull
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from es_mod import empty_spheres as esph
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"""=============Generate empty spheres in copper cluster
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Structure = read('cluster_examples/copper.xyz')
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struct = np.ndarray.tolist(Structure.positions)
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set = esph.Delaunay_Intersphere(struct)
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Set=Atoms(positions=set)
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view(Structure+Set)
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view(Set)
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#"""#====================================================
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from msspec.calculator import MSSPEC
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from msspec.utils import *
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#"""=============Use Python MsSpec
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cluster = read('cluster_examples/GeCl4.xyz')
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# Set the absorber (the deepest atom centered in the xy-plane)
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cluster.absorber = 0
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# Create a calculator for the PhotoElectron Diffration
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calc = MSSPEC(spectroscopy='PED')
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# Set the cluster to use for the calculation
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calc.set_atoms(cluster)
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# Run the calculation
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data = calc.get_theta_scan(level='2p3/2', kinetic_energy=[320,325,5])
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# Show the results
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data.view()
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#"""#===============================
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#"""===================MsSpec on ClusterC Test :
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cluster = read('ClusterFinal.xyz')
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# Set the absorber (the deepest atom centered in the xy-plane)
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cluster.absorber = 0
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# Create a calculator for the PhotoElectron Diffration
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calc = MSSPEC(spectroscopy='PED')
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# Set the cluster to use for the calculation
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calc.set_atoms(cluster)
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# Run the calculation
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data = calc.get_theta_scan(level='2p3/2', kinetic_energy=[320,325,5])
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# Show the results
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data.view()
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#"""#===============================
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