def hplus(self, L, r, E, prime=0):
"""Calculates the Hankel Function H+ in terms of the regular (coulombf) and irregular (coulombg) Coulomb functions: H(+)=G+iF
Parameters
__________
L: int
Angular momentum of the scattering state
r: float
Position of the boundry match condition
E: int or float
Energy of the scattering wavefunction
prime: int 0 or 1
Whether to calculate the derivative
Returns
_______
H+: float
The Hankel function H+ or its derivative
"""
if prime == 0:
return mp.coulombg(
L, 0,
cm.sqrt(self.Const * E) *
r) + complex(0, 1) * mp.coulombf(L, 0,
cm.sqrt(self.Const * E) * r)
elif prime == 1:
return mp.diff(
lambda x: mp.coulombg(L, 0,
cm.sqrt(self.Const * E) * x),
r) + complex(0, 1) * mp.diff(
lambda x: mp.coulombf(L, 0,
cm.sqrt(self.Const * E) * x), r)
def asymptotic_oscillating(self, r, E, l):
k = sqrt(2.0 * E)
solution1 = float(
mpmath.coulombf(l, -self.unscreened_charge / k, r * k)) / r
solution2 = float(
mpmath.coulombg(l, -self.unscreened_charge / k, r * k)) / r
return solution1, solution2
def mp_coulomb_wave_func(kr, Z, k, l):
eta = -Z / k
f = []
for rho in kr:
fi = mpmath.coulombf(l, eta, rho)
f.append(float(fi))
return (np.array(f))
def mpmath_implementation(self, r):
# slow mpmath implementation
kr = self.k * r
f = []
for rho in kr:
fi = mpmath.coulombf(self.l, -self.Z / self.k, rho - self.delta_l)
f.append(float(fi))
return np.array(f)
def Right_Side_Vector(grid, lo, l_prime, mo, k, z=2):
right_vector = np.zeros(len(grid))
for i, r in enumerate(grid):
pot_term = Potential(r, l_prime, lo, mo)
if l_prime == lo:
pot_term += 2.0/r
right_vector[i] = pot_term * mp.coulombf(lo, -z/k, k*r) / k
return right_vector
def F(l,eta,x): #F Coulumb function
Fc=mp.coulombf(l,eta,x)
return Fc
def atomic_pz_orbital(Z, data_file):
atomlist = [(Z, (0.0, 0.0, 0.0))]
# compute molecular orbitals with DFTB
print "compute molecular orbitals with tight-binding DFT"
tddftb = LR_TDDFTB(atomlist)
tddftb.setGeometry(atomlist, charge=0)
options = {"nstates": 1}
try:
tddftb.getEnergies(**options)
except DFTB.Solver.ExcitedStatesNotConverged:
pass
valorbs, radial_val = load_pseudo_atoms(atomlist)
bound_orbs = tddftb.dftb2.getKSCoefficients()
# order of orbitals s, py,pz,px, dxy,dyz,dz2,dzx,dx2y2, so the pz-orbital has index 2
mo_bound = bound_orbs[:, 2]
tdipole_data = []
for iE, E in enumerate(slako_tables_scattering.energies):
print "PKE = %s" % E
try:
SKT_bf, SKT_ff = load_slako_scattering(atomlist, E)
except ImportError:
break
Dipole = ScatteringDipoleMatrix(atomlist, valorbs, SKT_bf).real
# dipole between bound orbital and the continuum AO basis orbitals
dipole_bf = np.tensordot(mo_bound, Dipole, axes=(0, 0))
tdip_pz_to_s = dipole_bf[0, 2] # points along z-axis
tdip_pz_to_dyz = dipole_bf[5, 1] # points along y-axis
tdip_pz_to_dz2 = dipole_bf[6, 2] # points along z-axis
tdip_pz_to_dzx = dipole_bf[7, 0] # points along x-axis
tdipole_data.append(
[E * AtomicData.hartree_to_eV] +
[tdip_pz_to_s, tdip_pz_to_dyz, tdip_pz_to_dz2, tdip_pz_to_dzx])
####
# determine the radius of the sphere where the angular distribution is calculated. It should be
# much larger than the extent of the molecule
(xmin, xmax), (ymin, ymax), (zmin, zmax) = Cube.get_bbox(atomlist,
dbuff=0.0)
dx, dy, dz = xmax - xmin, ymax - ymin, zmax - zmin
Rmax = max([dx, dy, dz]) + 500.0
print "Radius of sphere around molecule, Rmax = %s bohr" % Rmax
k = np.sqrt(2 * E)
wavelength = 2.0 * np.pi / k
print "wavelength = %s" % wavelength
valorbsE, radial_valE = load_pseudo_atoms_scattering(atomlist,
E,
rmin=0.0,
rmax=Rmax +
2 * wavelength,
Npts=90000)
# Plot radial wavefunctions
import matplotlib.pyplot as plt
plt.ion()
r = np.linspace(0.0, Rmax + 2 * wavelength, 5000)
for i, (Zi, posi) in enumerate(atomlist):
for indx, (ni, li, mi) in enumerate(valorbsE[Zi]):
# only plot the dz2 continuum orbital
if li == 2 and mi == 0 and (iE % 10 == 0):
R_spl = radial_valE[Zi][indx]
radial_orbital_wfn = R_spl(r)
plt.plot(r,
radial_orbital_wfn,
label="Z=%s n=%s l=%s m=%s E=%s" %
(Zi, ni, li, mi, E))
plt.plot(r, np.sin(k * r) / r, ls="-.")
#plt.plot(r, np.sin(k*r + 1.0/k * np.log(2*k*r))/r, ls="--", lw=2)
plt.plot(r,
np.array([
float(mpmath.coulombf(li, -1.0 / k, k * rx)) /
rx for rx in r
]),
ls="--",
lw=2,
label="CoulombF l=%s E=%s" % (li, E))
plt.draw()
####
# save table
fh = open(data_file, "w")
print >> fh, "# PKE/eV pz->s pz->dyz pz->dz2 pz->dzx"
np.savetxt(fh, tdipole_data)
fh.close()
print "Wrote table with transition dipoles to %s" % data_file
# show radial wavefunctions
plt.ioff()
plt.show()
def Coulomb_Fun(grid, lo, k, z=2):
coulomb_fun = np.zeros(len(grid))
for i, r in enumerate(grid):
coulomb_fun[i] = mp.coulombf(lo, -z/k, k*r)
return coulomb_fun
def Coulomb_Function(grid, lo, k, Z=2):
cf = np.zeros(len(grid))
for i, r in enumerate(grid):
cf[i] = mp.coulombf(lo, -1 * Z / k, k * r)
return cf
