def hartree(l, nrdr, beta, N, vr):
"""Calculates radial Coulomb integral.
The following integral is calculated::
^
n (r')Y (r')
^ / _ l lm
v (r)Y (r) = |dr' --------------,
l lm / _ _
|r - r'|
where input and output arrays `nrdr` and `vr`::
dr
n (r) r -- and v (r) r,
l dg l
are defined on radial grids as::
beta g
r = ------, g = 0, 1, ..., N - 1.
N - g
"""
assert is_contiguous(nrdr, float)
assert is_contiguous(vr, float)
assert nrdr.shape == vr.shape and len(vr.shape) == 1
return _gpaw.hartree(l, nrdr, beta, N, vr)
def hartree(l, nrdr, beta, N, vr):
"""Calculates radial Coulomb integral.
The following integral is calculated::
^
n (r')Y (r')
^ / _ l lm
v (r)Y (r) = |dr' --------------,
l lm / _ _
|r - r'|
where input and output arrays `nrdr` and `vr`::
dr
n (r) r -- and v (r) r,
l dg l
are defined on radial grids as::
beta g
r = ------, g = 0, 1, ..., N - 1.
N - g
"""
assert is_contiguous(nrdr, float)
assert is_contiguous(vr, float)
assert nrdr.shape == vr.shape and len(vr.shape) == 1
return _gpaw.hartree(l, nrdr, beta, N, vr)
def hartree(l, nrdr, r, vr):
"""Calculates radial Coulomb integral.
The following integral is calculated::
^
n (r')Y (r')
^ / _ l lm
v (r)Y (r) = |dr' --------------,
l lm / _ _
|r - r'|
where input and output arrays `nrdr` and `vr`::
dr
n (r) r -- and v (r) r.
l dg l
"""
assert is_contiguous(nrdr, float)
assert is_contiguous(r, float)
assert is_contiguous(vr, float)
assert nrdr.shape == vr.shape and len(vr.shape) == 1
assert len(r.shape) == 1
assert len(r) >= len(vr)
return _gpaw.hartree(l, nrdr, r, vr)
