from hotbit.parametrization import KSAllElectron, SlaterKosterTable
atom = KSAllElectron(
'C',
xc='PBE',
confinement={
'mode': 'Woods-Saxon',
'r0': 8.,
'a': 4.,
'W': 0.75
},
)
atom.run()
atom.plot_Rnl()
table = SlaterKosterTable(atom, atom)
table.run(R1=1, R2=10, N=3, ntheta=50, nr=10)
table.plot()
from hotbit.parametrization import SlaterKosterTable
from hotbit.parametrization import KSAllElectron
from util import plot_table
from hotbit import Element
from pickle import load
import pylab as pl
from box.data import data
e1=KSAllElectron('C',confinement={'mode':'quadratic','r0':5.04})
e1.run()
e2=KSAllElectron('H',confinement={'mode':'quadratic','r0':5.04})
e2.run()
sk=SlaterKosterTable(e1,e2)
sk.run(1,15,20,ntheta=50,nr=25)
sk.write()
plot_table('C_H.par',screen=True)
#sk.write()
#compare_tables('Au_Au.par','Au_Au_NR.par',s1='Au',s2='Au',screen=False)
lst=[('C','C',1.85*1.46,1.85*1.46),\
('C','H',1.85*1.46,1.85*0.705),\
('Na','C',1.85*2.9,1.85*1.46),\
('O','H',1.85*1.38,1.85*0.705),\
('Mg','O',1.85*1.41/0.529177,1.85*1.38),\
('Na','O',1.85*2.9,1.85*1.38),\
('H','H',1.85*0.705,1.85*0.705)]
for s1,s2,r01,r02 in lst:
e1=KSAllElectron(s1,nodegpts=500,confinement={'mode':'quadratic','r0':r01})
e1.run()
if s1==s2:
e2=e1
else:
e2=KSAllElectron(s2,confinement={'mode':'quadratic','r0':r02})
e2.run()
sk=SlaterKosterTable(e1,e2)
sk.run(1E-3,12,10) #,ntheta=20,nr=20)
sk.write()
file='%s_%s.par' %(s1,s2)
#compare_tables( param+'/'+file,file,s1,s2,screen=False)
plot_table(file,s1=s1,s2=s2,screen=True,der=0)
plot_table(file,s1=s1,s2=s2,screen=True,der=1)
from hotbit.parametrization import KSAllElectron, SlaterKosterTable
atom=KSAllElectron('C',convergence={'density':1E-1,'energies':1E-1},txt='/dev/null')
atom.run()
table=SlaterKosterTable(atom,atom,txt='/dev/null')
table.run(R1=1,R2=10,N=3,ntheta=50,nr=10,wflimit=1E-7)
x=[]
t=[]
tlist=[10,20,40,60,100,200,300,400,500,501]
#rlist=[10,20,40,50,100,200]
for ntheta in tlist:
if ntheta!=501:
nr=10000/ntheta
else:
nr=200
#for nr in rlist:
#x.append(ntheta*nr)
#t.append(ntheta)
sk=SlaterKosterTable(e1,e2)
sk.run(4,4,1,ntheta=ntheta,nr=nr)
r,table=sk.get_table()
y.append([table[0][0,5],table[0][0,6],table[0][0,8],table[1][0,8],table[0][0,9]])
y=np.array(y)
#t=np.array(t)
for i in range(5):
#pl.scatter(x,y[:,i]-y[-1,i],s=t)
pl.plot(tlist,abs(y[:,i]-y[-1,i]))
pl.axhline()
pl.show()
# convergence as a number of grid points with fixed ntheta/nr
if True:
y=[]
from hotbit.parametrization import KSAllElectron, SlaterKosterTable
atom = KSAllElectron('C',
convergence={
'density': 1E-1,
'energies': 1E-1
},
txt='/dev/null')
atom.run()
table = SlaterKosterTable(atom, atom, txt='/dev/null')
table.run(R1=1, R2=10, N=3, ntheta=50, nr=10, wflimit=1E-7)