# 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].position)[1][1]
if rank == 0 and debug:
print field*to_eVA, 2*charge/((pcd/2)**2)*Hartree*Bohr
fields += [ field*to_eVA ]
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)
# 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 ]
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)
# 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": 1.0e-4 * 40 * 1.5 ** 3, "density": 1.0e-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)
eps00_n = c00.get_eigenvalues()
# 0 potential
if True:
Atom(at, (a/2, a/2, (c+R)/2))],
cell=(a,a,c), pbc=False)
print at, 'dimer'
nelectrons = 2 * H2[0].number
txt = None
#txt = '-'
# load point charges
fname = 'pc.xyz'
f = open('i' + fname, 'w')
print >> f, """1
X 0 0 100 -0.5"""
f.close()
ex = PointCharges()
ex.read('i' + fname)
ex.write('o' + fname)
convergence = {'eigenstates':1.e-4, '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)
eps00_n = c00.get_eigenvalues()
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)
