def __init__(self):
self.storage = savenlowest.SaveN(10)
GMIN.initialize()
print "quenched e = ", ret.energy, "funcalls", ret.nfev
print ret.coords
m = getm(ret[0])
print "magnetization after quench", m
# do basin hopping
from pele.basinhopping import BasinHopping
from pele.takestep.displace import RandomDisplacement
from pele.takestep.adaptive import AdaptiveStepsize
from pele.storage import savenlowest
takestep = RandomDisplacement(stepsize=np.pi / 4)
takestepa = AdaptiveStepsize(takestep, frequency=10)
storage = savenlowest.SaveN(20)
bh = BasinHopping(coords, pot, takestepa, temperature=1.01, storage=storage)
bh.run(200)
print "lowest structures fount:"
with open("out.spins", "w") as fout:
for min in storage.data:
m = getm(min.coords)
print "energy", min.energy, "magnetization", m
fout.write("energy %g magnetization %g\n" % (min.energy, m))
printspins(fout, pot, min.coords)
fout.write("\n\n")
"""
view the spins with gnuplot using the command
h = 2.
ret = mylbfgs(angles, pot)
print(ret)
# set up and run basin hopping
from pele.basinhopping import BasinHopping
from pele.takestep.displace import RandomDisplacement
from pele.takestep.adaptive import AdaptiveStepsize
from pele.storage import savenlowest
# should probably use a different take step routine which takes into account
# the cyclical periodicity of angles
takestep = RandomDisplacement(stepsize=old_div(np.pi, 4))
takestepa = AdaptiveStepsize(takestep, frequency=20)
storage = savenlowest.SaveN(500)
bh = BasinHopping(angles, pot, takestepa, temperature=1.01, storage=storage)
bh.run(400)
print("minima found")
with open("out.spin", "w") as fout:
for min in storage.data:
print("energy", min.energy)
fout.write("# %g\n" % (min.energy))
printspins(fout, pot, min.coords)
fout.write('\n\n')
"""
view this in gnuplot with the command
set size ratio -1
plot 'out.spin' index 0 u 1:2 w p pt 5, '' index 0 u 1:2:($3*0.5):($4*0.5) w vectors
'''
Created on Jul 27, 2012
@author: vr274
'''
from __future__ import print_function
from pele.storage import savenlowest
from pele.utils import dmagmin
import pickle
save = savenlowest.SaveN(nsave=1000,
accuracy=1e-3,
compareMinima=dmagmin.compareMinima)
import sys
for i in sys.argv[1:]:
print(i)
save2 = pickle.load(open(i, "r"))
for m in save2.data:
save.insert(m.E, m.coords)
pickle.dump(save, open("storage", "w"))