def general_diagonalize(a, w, b, iu=None):
"""Diagonalize a generalized symmetric/hermitian matrix
A * x = (lambda) * B * x,
where `lambda` is the eigenvalue and `A` and `B` are the
matrices corresponding to `a` and `b`, respectively.
If `iu` is `None`:
Uses dsygvd/zhegvd to diagonalize symmetric/hermitian matrix
`a`. The eigenvectors are returned in the rows of `a`, and the
eigenvalues in `w` in ascending order. Only the lower triangle of
`a` is considered.
If `iu` is not `None`:
Uses dsygvx/zhegvx to find the eigenvalues of 1 through `iu`.
Stores the eigenvectors in `z` and the eigenvalues in `w` in
ascending order.
"""
assert a.flags.contiguous
assert w.flags.contiguous
assert a.dtype in [float, complex]
assert w.dtype == float
n = len(a)
assert a.shape == (n, n)
assert w.shape == (n,)
assert b.flags.contiguous
assert b.dtype == a.dtype
assert b.shape == a.shape
if iu is not None:
z = np.zeros((n, n), dtype=a.dtype)
assert z.flags.contiguous
w[:1] = 42
if iu is None:
info = _gpaw.general_diagonalize(a, w, b)
else:
info = _gpaw.general_diagonalize(a, w, b, z, iu)
a[:] = z
if info != 0 or n > 0 and w[0] == 42:
raise RuntimeError('general_diagonalize error: %d' % info)
def general_diagonalize(a, w, b, iu=None):
"""Diagonalize a generalized symmetric/hermitian matrix
A * x = (lambda) * B * x,
where `lambda` is the eigenvalue and `A` and `B` are the
matrices corresponding to `a` and `b`, respectively.
If `iu` is `None`:
Uses dsygvd/zhegvd to diagonalize symmetric/hermitian matrix
`a`. The eigenvectors are returned in the rows of `a`, and the
eigenvalues in `w` in ascending order. Only the lower triangle of
`a` is considered.
If `iu` is not `None`:
Uses dsygvx/zhegvx to find the eigenvalues of 1 through `iu`.
Stores the eigenvectors in `z` and the eigenvalues in `w` in
ascending order.
"""
assert a.flags.contiguous
assert w.flags.contiguous
assert a.dtype in [float, complex]
assert w.dtype == float
n = len(a)
assert a.shape == (n, n)
assert w.shape == (n, )
assert b.flags.contiguous
assert b.dtype == a.dtype
assert b.shape == a.shape
if iu is not None:
z = np.zeros((n, n), dtype=a.dtype)
assert z.flags.contiguous
w[:1] = 42
if iu is None:
info = _gpaw.general_diagonalize(a, w, b)
else:
info = _gpaw.general_diagonalize(a, w, b, z, iu)
a[:] = z
if info != 0 or n > 0 and w[0] == 42:
raise RuntimeError('general_diagonalize error: %d' % info)
def general_diagonalize(a, w, b):
"""Diagonalize a generalized symmetric/hermitian matrix.
Uses dsygvd/zhegvd to diagonalize symmetric/hermitian matrix
`a`. The eigenvectors are returned in the rows of `a`, and the
eigenvalues in `w` in ascending order. Only the lower triangle of
`a` is considered."""
assert a.flags.contiguous
assert w.flags.contiguous
assert a.dtype in [float, complex]
assert w.dtype == float
n = len(a)
assert a.shape == (n, n)
assert w.shape == (n,)
assert b.flags.contiguous
assert b.dtype == a.dtype
assert b.shape == a.shape
w[:1] = 42
info = _gpaw.general_diagonalize(a, w, b)
if info != 0 or n > 0 and w[0] == 42:
raise RuntimeError('general_diagonalize error: %d' % info)
def general_diagonalize(a, w, b):
"""Diagonalize a generalized symmetric/hermitian matrix.
Uses dsygvd/zhegvd to diagonalize symmetric/hermitian matrix
`a`. The eigenvectors are returned in the rows of `a`, and the
eigenvalues in `w` in ascending order. Only the lower triangle of
`a` is considered."""
assert a.flags.contiguous
assert w.flags.contiguous
assert a.dtype in [float, complex]
assert w.dtype == float
n = len(a)
assert a.shape == (n, n)
assert w.shape == (n, )
assert b.flags.contiguous
assert b.dtype == a.dtype
assert b.shape == a.shape
w[:1] = 42
info = _gpaw.general_diagonalize(a, w, b)
assert n == 0 or w[0] != 42
if info != 0:
raise RuntimeError('general_diagonalize error: %d' % info)