77 lines
2.1 KiB
Python
77 lines
2.1 KiB
Python
#!/usr/bin/env python
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import glob
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import logging
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import os
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import sys
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from msspec.calculator import MSSPEC
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from msspec.utils import get_atom_index
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from msspec.utils import hemispherical_cluster
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from msspec.utils import SPRKKRPotential
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from sprkkr.calculator import SPRKKR
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from ase.build import bulk
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logging.basicConfig(level=logging.DEBUG)
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logger = logging.getLogger(__name__)
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# Create a copper cell
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Cu = bulk('Cu')
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# ########## SPRKKR part
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if 'sprkkr' in sys.argv:
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# create a SPRKKR calculator
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calc = SPRKKR(label="Cu/Cu")
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# attach the atoms to the calculator object
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calc.set_atoms(Cu)
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# Here is how to modify input file
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# calc.input.control_section.set(DATASET="Fe", ADSI="SCF", POTFIL="Fe.pot")
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# calc.input.tau_section.set(nktab=250)
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# launch kkrscf
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calc.get_potential_energy()
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# calc2 = SPRKKR(label="Fe/Fe", task="phagen")
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# calc2.set_atoms(Fe)
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# calc2.input.control_section.set(POTFIL="Fe.pot_new")
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# calc2.phagen()
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#
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# EXPORT POTENTIAL FOR PHAGEN
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#
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#change task and command
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calc.set_command('PHAGEN')
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# Change output file
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calc.set_outfile('Cu_phagen.out')
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#to change task we need to replace input file tempate
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calc.set_inpfile("Cu_phagen.inp")
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calc.input.control_section.set(DATASET="PHAGEN", ADSI="PHAGEN")
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#set potetential file to converged potential
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conv_potfile=os.path.join(calc.potfile+'_new')
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calc.set_potfile(conv_potfile)
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#run given task
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calc.phagen()
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# ######### MsSpec part
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if 'msspec' in sys.argv:
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nplanes = 3
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cluster = hemispherical_cluster(Cu, planes=nplanes,
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emitter_plane=nplanes-1)
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cluster.absorber = get_atom_index(cluster, 0, 0, 0)
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calc = MSSPEC(folder="calc")
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calc.set_atoms(cluster)
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pot = SPRKKRPotential(Cu, "Cu/Cu.pot", *glob.glob("Cu/*PHAGEN.pot"))
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calc.tmatrix_parameters.potential = pot
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data = calc.get_theta_scan(level='2p3/2')
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data.view()
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if len(sys.argv) <= 1:
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print("Please specify either 'sprkkr', 'msspec' keywords or both "
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"of them on the command line")
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