if debug:
print("=== %s ===" % sol.__class__)
for name, target_M, nnd, a in systems:
syms = a.get_chemical_symbols()
#a.set_charges([ (Q if sym == syms[0] else -Q) for sym in syms ])
# to work with older versions
a.set_initial_charges([ (-Q,Q)[sym==syms[0]] for sym in syms ])
a.translate([0.25*a0,0.25*a0,0.25*a0])
if debug:
write("%s.cfg" % name, a)
ha = HotbitAtoms(a, container='Bravais')
sol.update(ha, ha.get_initial_charges())
phi = sol.get_potential()
e = np.sum(a.get_initial_charges()*phi)/2
M = -2*e*a0*nnd/(len(a))
err = abs(M-target_M)
if debug:
print("%20s %8.6f %8.6f (%8.6e)" % ( name, M, target_M, err ))
assert err < 1e-3
if debug:
for sol in solvers:
if debug:
print "=== %s ===" % sol.__class__
for name, target_M, nnd, a in systems:
syms = a.get_chemical_symbols()
#a.set_charges([ (Q if sym == syms[0] else -Q) for sym in syms ])
# to work with older versions
a.set_initial_charges([ (-Q,Q)[sym==syms[0]] for sym in syms ])
a.translate([0.25*a0,0.25*a0,0.25*a0])
if debug:
write("%s.cfg" % name, a)
ha = HotbitAtoms(a, container='Bravais')
sol.update(ha, ha.get_initial_charges())
phi = sol.get_potential()
e = np.sum(a.get_initial_charges()*phi)/2
M = -2*e*a0*nnd/(len(a))
err = abs(M-target_M)
if debug:
print "%20s %8.6f %8.6f (%8.6e)" % ( name, M, target_M, err )
assert err < 1e-3
if debug:
for sol in solvers:
