timings.append(calc.timer.get_timings())
norbs.append(calc.el.get_nr_orbitals())
calc.__del__()
order = argsort(norbs)
norbs = sort(norbs)
timings2 = []
for i in order:
timings2.append(timings[i])
times = {}
maxtime = 0.0
for key in timings2[0]:
times[key] = array([ts[key] for ts in timings2])
maxtime = max(maxtime, times[key].max())
s = 0.1
for key in timings[0]:
s += 0.1
if times[key].max() < 0.05 * maxtime: continue
pl.plot(norbs, times[key], label=key, lw=s)
atoms = Atoms(atoms)
pl.title('Timings up to %s with %s' % (atoms.get_name(), sccs))
pl.xlabel('Number of orbitals')
pl.ylabel('Time (s)')
pl.legend(loc='upper left')
pl.savefig('size_timing_%s.png' % sccs)
#pl.plot()
#pl.show()
pl.clf()
timings.append( calc.timer.get_timings() )
norbs.append( calc.el.get_nr_orbitals() )
calc.__del__()
order=argsort(norbs)
norbs=sort(norbs)
timings2=[]
for i in order:
timings2.append(timings[i])
times={}
maxtime=0.0
for key in timings2[0]:
times[key]=array([ts[key] for ts in timings2])
maxtime=max(maxtime,times[key].max())
s=0.1
for key in timings[0]:
s+=0.1
if times[key].max()<0.05*maxtime: continue
pl.plot(norbs,times[key],label=key,lw=s)
atoms=Atoms(atoms)
pl.title('Timings up to %s with %s' %(atoms.get_name(),sccs) )
pl.xlabel('Number of orbitals')
pl.ylabel('Time (s)')
pl.legend(loc='upper left')
pl.savefig('size_timing_%s.png' %sccs)
#pl.plot()
#pl.show()
pl.clf()
