def _init_low(self, points, weights):
offset = 0
nsphere = len(self._nlls)
radii = self._rgrid.radii
rweights = self._rgrid.weights
for i in xrange(nsphere):
nll = self._nlls[i]
my_points = points[offset:offset + nll]
my_av_weights = self._av_weights[offset:offset + nll]
my_weights = weights[offset:offset + nll]
lebedev_laikov_sphere(my_points, my_av_weights)
my_points *= radii[i]
if self.random_rotate:
rotmat = get_random_rotation()
my_points[:] = np.dot(my_points, rotmat)
my_weights[:] = my_av_weights
my_weights *= rweights[i]
offset += nll
points[:] += self.center
def _init_low(self, points, weights):
offset = 0
nsphere = len(self._nlls)
radii = self._rgrid.radii
rweights = self._rgrid.weights
for i in xrange(nsphere):
nll = self._nlls[i]
my_points = points[offset:offset+nll]
my_av_weights = self._av_weights[offset:offset+nll]
my_weights = weights[offset:offset+nll]
lebedev_laikov_sphere(my_points, my_av_weights)
my_points *= radii[i]
if self.random_rotate:
rotmat = get_random_rotation()
my_points[:] = np.dot(my_points, rotmat)
my_weights[:] = my_av_weights
my_weights *= rweights[i]
offset += nll
points[:] += self.center
def __init__(self,
number,
pseudo_number,
center,
agspec='medium',
random_rotate=True,
points=None):
'''
**Arguments:**
number
The element number for which this grid will be used.
pseudo_number
The effective core charge for which this grid will be used.
center
The center of the radial grid
**Optional arguments:**
agspec
A specifications of the atomic grid. This can either be an
instance of the AtomicGridSpec object, or the first argument
of its constructor.
random_rotate
When set to False, the random rotation of the grid points is
disabled. Such random rotation improves the accuracy of the
integration, but leads to small random changes in the results
that are not reproducible.
points
Array to store the grid points
'''
self._number = number
self._pseudo_number = pseudo_number
self._center = center
if not isinstance(agspec, AtomicGridSpec):
agspec = AtomicGridSpec(agspec)
self._agspec = agspec
self._rgrid, self._nlls = self._agspec.get(number, pseudo_number)
self._random_rotate = random_rotate
# Obtain the total size and allocate arrays for this grid.
size = self._nlls.sum()
if points is None:
points = np.zeros((size, 3), float)
else:
assert len(points) == size
weights = np.zeros(size, float)
# Fill the points and weights arrays
offset = 0
nsphere = len(self._nlls)
radii = self._rgrid.radii
rweights = self._rgrid.weights
for i in xrange(nsphere):
nll = self._nlls[i]
my_points = points[offset:offset + nll]
my_weights = weights[offset:offset + nll]
lebedev_laikov_sphere(my_points, my_weights)
my_points *= radii[i]
if self.random_rotate:
rotmat = get_random_rotation()
my_points[:] = np.dot(my_points, rotmat)
my_weights *= rweights[i]
offset += nll
points[:] += self.center
IntGrid.__init__(self, points, weights)
self._log_init()
def __init__(self, number, pseudo_number, center, agspec='medium', random_rotate=True, points=None):
'''
**Arguments:**
number
The element number for which this grid will be used.
pseudo_number
The effective core charge for which this grid will be used.
center
The center of the radial grid
**Optional arguments:**
agspec
A specifications of the atomic grid. This can either be an
instance of the AtomicGridSpec object, or the first argument
of its constructor.
random_rotate
When set to False, the random rotation of the grid points is
disabled. Such random rotation improves the accuracy of the
integration, but leads to small random changes in the results
that are not reproducible.
points
Array to store the grid points
'''
self._number = number
self._pseudo_number = pseudo_number
self._center = center
if not isinstance(agspec, AtomicGridSpec):
agspec = AtomicGridSpec(agspec)
self._agspec = agspec
self._rgrid, self._nlls = self._agspec.get(number, pseudo_number)
self._random_rotate = random_rotate
# Obtain the total size and allocate arrays for this grid.
size = self._nlls.sum()
if points is None:
points = np.zeros((size, 3), float)
else:
assert len(points) == size
weights = np.zeros(size, float)
# Fill the points and weights arrays
offset = 0
nsphere = len(self._nlls)
radii = self._rgrid.radii
rweights = self._rgrid.weights
for i in xrange(nsphere):
nll = self._nlls[i]
my_points = points[offset:offset+nll]
my_weights = weights[offset:offset+nll]
lebedev_laikov_sphere(my_points, my_weights)
my_points *= radii[i]
if self.random_rotate:
rotmat = get_random_rotation()
my_points[:] = np.dot(my_points, rotmat)
my_weights *= rweights[i]
offset += nll
points[:] += self.center
IntGrid.__init__(self, points, weights)
self._log_init()