def Coulomb_integral_ijkq(self, i, j, k, q, spin, integrals, yukawa=False):
name = self.Coulomb_integral_name(i, j, k, q, spin)
if name in integrals:
return integrals[name]
# create the Kohn-Sham singles
kss_ij = PairDensity(self.paw)
kss_ij.initialize(self.paw.wfs.kpt_u[spin], i, j)
kss_kq = PairDensity(self.paw)
kss_kq.initialize(self.paw.wfs.kpt_u[spin], k, q)
rhot_p = kss_ij.with_compensation_charges(self.finegrid != 0)
phit_p = np.zeros(rhot_p.shape, rhot_p.dtype)
if yukawa:
self.screened_poissonsolver.solve(phit_p, rhot_p, charge=None)
else:
self.poisson.solve(phit_p, rhot_p, charge=None)
if self.finegrid == 1:
phit = self.gd.zeros()
self.restrict(phit_p, phit)
else:
phit = phit_p
rhot = kss_kq.with_compensation_charges(self.finegrid == 2)
integrals[name] = self.Coulomb_integral_kss(kss_ij,
kss_kq,
phit,
rhot,
yukawa=yukawa)
return integrals[name]
def dipole_op(c, state1, state2, k=0, s=0):
# Taken from KSSingle, maybe make this accessible in
# KSSingle?
wfs = c.wfs
gd = wfs.gd
kpt = None
for i in wfs.kpt_u:
if i.k == k and i.s == s:
kpt = i
pd = PairDensity(c)
pd.initialize(kpt, state1, state2)
# coarse grid contribution
# <i|r|j> is the negative of the dipole moment (because of negative
# e- charge)
me = -gd.calculate_dipole_moment(pd.get())
# augmentation contributions
ma = np.zeros(me.shape)
pos_av = c.get_atoms().get_positions() / Bohr
for a, P_ni in kpt.P_ani.items():
Ra = pos_av[a]
Pi_i = P_ni[state1]
Pj_i = P_ni[state2]
Delta_pL = wfs.setups[a].Delta_pL
ni = len(Pi_i)
ma0 = 0
ma1 = np.zeros(me.shape)
for i in range(ni):
for j in range(ni):
pij = Pi_i[i] * Pj_i[j]
ij = packed_index(i, j, ni)
# L=0 term
ma0 += Delta_pL[ij, 0] * pij
# L=1 terms
if wfs.setups[a].lmax >= 1:
# see spherical_harmonics.py for
# L=1:y L=2:z; L=3:x
ma1 += np.array([
Delta_pL[ij, 3], Delta_pL[ij, 1], Delta_pL[ij, 2]
]) * pij
ma += sqrt(4 * pi / 3) * ma1 + Ra * sqrt(4 * pi) * ma0
gd.comm.sum(ma)
me += ma
return me * Bohr
def __init__(self, paw):
paw.initialize_positions()
self.nspins = paw.wfs.nspins
self.nbands = paw.wfs.bd.nbands
self.restrict = paw.hamiltonian.restrict
self.pair_density = PairDensity(paw.density, paw.atoms, finegrid=True)
self.dv = paw.wfs.gd.dv
self.dtype = paw.wfs.dtype
self.setups = paw.wfs.setups
# Allocate space for matrices
self.nt_G = paw.wfs.gd.empty()
self.rhot_g = paw.density.finegd.empty()
self.vt_G = paw.wfs.gd.empty()
self.vt_g = paw.density.finegd.empty()
self.poisson_solve = paw.hamiltonian.poisson.solve
