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Commit b8221e50 authored by stah32's avatar stah32

test

parents
#AlAl
import math
from atsim.potentials import Potential
from atsim.potentials import potentialforms
import atsim.potentials
zbl = potentialforms.zbl(13, 13)
bks_buck = potentialforms.buck(5131.179, 0.3040, 248.0)
coul = potentialforms.coul(-2,-2)
buck_coul = atsim.potentials.plus(bks_buck,coul)
buck_coul_zbl = atsim.potentials.plus(buck_coul,zbl)
spline = atsim.potentials.SplinePotential(zbl,buck_coul,0.5,2.0)
#Buckingham
atsim.potentials.plot( 'buck.dat', 0.1,16,bks_buck,5000)
#Buckingham + Coulomb
atsim.potentials.plot( 'buck_coul.dat', 0.1, 16.0, buck_coul, 5000)
###########Maximum at ~1.248
#ZBL
atsim.potentials.plot( 'zbl.dat', 0.1, 16.0, zbl, 5000)
#Buckingham + Coulomb + ZBL
atsim.potentials.plot( 'sum.dat',0.1,16, buck_coul_zbl, 5000)
atsim.potentials.plot( 'spline.dat' ,0.1, 16, spline, 5000)
buckcoul_AlAl=atsim.potentials.Potential('Al', 'Al', buck_coul)
spline_AlAl= atsim.potentials.Potential('Al', 'Al', spline)
with open('spline_AlAl.lmptab', 'wb') as outfile:
atsim.potentials.writePotentials('LAMMPS', [spline_AlAl], 16.0, 5000, out = outfile)
with open('buckcoul_AlAl.lmptab', 'wb') as outfile:
atsim.potentials.writePotentials('LAMMPS', [buckcoul_AlAl], 16.0, 5000, out = outfile)
\ No newline at end of file
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