alpha2 = (pol1 - pol2) / 2
# Test 3
if test3:
pcd = 1000.0 # distance of the two point charges
maxcharge = 100.0 # maximum charge on the point charge
e = []
e1s = []
d = []
charges = np.linspace(-maxcharge, maxcharge, nfs)
fields = []
for charge in charges:
ex = PointCharges(positions=[[a0 / 2, a0 / 2, -pcd / 2 + a0 / 2],
[a0 / 2, a0 / 2, pcd / 2 + a0 / 2]],
charges=[charge, -charge])
c.set(external=ex)
etot = a.get_potential_energy()
e += [etot]
ev0 = c.get_eigenvalues(0)
ev1 = c.get_eigenvalues(1)
e1s += [min(ev0[0], ev1[0])]
dip = c.get_dipole_moment()
d += [dip[2]]
field = ex.get_taylor(position=a[0].get_position())[1][1]
if rank == 0 and debug:
print field * to_eVA, 2 * charge / ((pcd / 2)**2) * Hartree * Bohr
fields += [field * to_eVA]
pol1, dummy = np.polyfit(fields, d, 1)
nelectrons = 2 * H2[0].number
txt = None
#txt = '-'
# load point charges
fname = 'pc.xyz'
if world.rank == 0:
f = open('i' + fname, 'w')
print("""1
X 0 0 100 -0.5""", file=f)
f.close()
world.barrier()
ex = PointCharges()
ex.read('i' + fname)
ex.write('o' + fname)
convergence = {
'eigenstates': 1.e-4 * 40 * 1.5**3,
'density': 1.e-2,
'energy': 0.1
}
# without potential
if True:
if txt:
print('\n################## no potential')
c00 = GPAW(h=0.3, nbands=-1, convergence=convergence, txt=txt)
c00.calculate(H2)
import numpy as np
from ase import *
from gpaw.cluster import Cluster
from gpaw.point_charges import PointCharges
# I/O, translate
# old Cmdft style
fCmdft = 'PC_info'
f = open(fCmdft, 'w')
print >> f, """0.4
-3.0 0 0 -4
1.5 0 0 4.
"""
f.close()
pc = PointCharges(fCmdft)
assert (len(pc) == 2)
assert (pc.charge() == -1.5)
fxyz = 'pc.xyz'
pc.write(fxyz)
shift = np.array([0.2, 0.6, 2.8])
pc.translate(shift)
pc2 = PointCharges(fxyz)
for p1, p2 in zip(pc, pc2):
assert (np.sum(p1.position - shift - p2.position) < 1e-6)
