def get_functions(self, gd, start_c, end_c, spos_c):
h_cv = gd.h_cv
# start_c is the new origin so we translate gd.beg_c to start_c
origin_c = np.array([0, 0, 0])
pos_v = np.dot(spos_c, gd.cell_cv) - np.dot(start_c, h_cv)
A_gm, G_b = _gpaw.spline_to_grid(self.spline, origin_c, end_c - start_c, pos_v, h_cv, end_c - start_c, origin_c)
if debug:
assert G_b.ndim == 1 and G_b.shape[0] % 2 == 0
assert is_contiguous(G_b, np.intc)
assert A_gm.shape[:-1] == np.sum(G_b[1::2] - G_b[::2])
indices_gm, ng, nm = self.spline.get_indices_from_zranges(start_c, end_c, G_b)
shape = (nm,) + tuple(end_c - start_c)
work_mB = np.zeros(shape, dtype=A_gm.dtype)
np.put(work_mB, indices_gm, A_gm)
return work_mB
def get_functions(self, gd, start_c, end_c, spos_c):
h_cv = gd.h_cv
# start_c is the new origin so we translate gd.beg_c to start_c
origin_c = np.array([0,0,0])
pos_v = np.dot(spos_c, gd.cell_cv) - np.dot(start_c, h_cv)
A_gm, G_b = _gpaw.spline_to_grid(self.spline, origin_c, end_c-start_c,
pos_v, h_cv, end_c-start_c, origin_c)
if debug:
assert G_b.ndim == 1 and G_b.shape[0] % 2 == 0
assert is_contiguous(G_b, np.intc)
assert A_gm.shape[:-1] == np.sum(G_b[1::2]-G_b[::2])
indices_gm, ng, nm = self.spline.get_indices_from_zranges(start_c,
end_c, G_b)
shape = (nm,) + tuple(end_c-start_c)
work_mB = np.zeros(shape, dtype=A_gm.dtype)
np.put(work_mB, indices_gm, A_gm)
return work_mB
def spline_to_grid(spline, gd, start_c, end_c, spos_c):
dom = gd
pos_v = np.dot(spos_c, dom.cell_cv)
return _gpaw.spline_to_grid(spline.spline, start_c, end_c, pos_v,
gd.h_cv, gd.n_c, gd.beg_c)
