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 ]
pol1, dummy = np.polyfit(fields, d, 1)
pol2, dummy1, dummy2 = np.polyfit(fields, e1s, 2)
if rank == 0 and debug:
print 'From shift in 1s-state between two point charges:'
print ' alpha = ', -pol2, ' A**2/eV'
print ' alpha = ', -pol2*to_au, ' Bohr**3'
#print 'From dipole moment between two point charges:'
#print ' alpha = ', pol1, ' A**2/eV'
#print ' alpha = ', pol1*to_au, ' Bohr**3'
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)
pol2, dummy1, dummy2 = np.polyfit(fields, e1s, 2)
if rank == 0 and debug:
print 'From shift in 1s-state between two point charges:'
print ' alpha = ', -pol2, ' A**2/eV'
print ' alpha = ', -pol2*to_au, ' Bohr**3'
#print 'From dipole moment between two point charges:'
#print ' alpha = ', pol1, ' A**2/eV'
#print ' alpha = ', pol1*to_au, ' Bohr**3'
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)
pol2, dummy1, dummy2 = np.polyfit(fields, e1s, 2)
if rank == 0 and debug:
print 'From shift in 1s-state between two point charges:'
print ' alpha = ', -pol2, ' A**2/eV'
print ' alpha = ', -pol2 * to_au, ' Bohr**3'
#print 'From dipole moment between two point charges:'
#print ' alpha = ', pol1, ' A**2/eV'
#print ' alpha = ', pol1*to_au, ' Bohr**3'
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]
pol1, dummy = np.polyfit(fields, d, 1)
pol2, dummy1, dummy2 = np.polyfit(fields, e1s, 2)
if rank == 0 and debug:
print('From shift in 1s-state between two point charges:')
print(' alpha = ', -pol2, ' A**2/eV')
print(' alpha = ', -pol2 * to_au, ' Bohr**3')
#print 'From dipole moment between two point charges:'
#print ' alpha = ', pol1, ' A**2/eV'
#print ' alpha = ', pol1*to_au, ' Bohr**3'
