Пример #1
0
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)
Пример #2
0
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)
Пример #3
0
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)
Пример #4
0
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)