def extend_grid(gd, N_cd):
N_cd = np.array(N_cd)
N_c = gd.N_c + N_cd.sum(axis=1)
cell_cv = gd.h_cv * N_c
move_c = gd.get_grid_spacings() * N_cd[:,0]
egd = GridDescriptor(N_c, cell_cv, gd.pbc_c, gd.comm)
egd.extend_N_cd = N_cd
return egd, cell_cv*Bohr, move_c*Bohr
def extend_grid(gd, N_cd):
N_cd = np.array(N_cd)
N_c = gd.N_c + N_cd.sum(axis=1)
cell_cv = gd.h_cv * N_c
move_c = gd.get_grid_spacings() * N_cd[:, 0]
egd = GridDescriptor(N_c, cell_cv, gd.pbc_c, gd.comm)
egd.extend_N_cd = N_cd
return egd, cell_cv * Bohr, move_c * Bohr
def extended_grid_descriptor(gd,
extend_N_cd=None,
N_c=None, extcomm=None):
"""Create grid descriptor for extended grid.
Provide only either extend_N_cd or N_c.
Parameters:
extend_N_cd: ndarray, int
Number of extra grid points per axis (c) and
direction (d, left or right)
N_c: ndarray, int
Number of grid points in extended grid
extcomm:
Communicator for the extended grid, defaults to gd.comm
"""
if extcomm is None:
extcomm = gd.comm
if extend_N_cd is None:
assert N_c is not None, 'give only extend_N_cd or N_c'
N_c = np.array(N_c, dtype=np.int)
extend_N_cd = np.tile((N_c - gd.N_c) // 2, (2, 1)).T
else: # extend_N_cd is not None:
assert N_c is None, 'give only extend_N_cd or N_c'
extend_N_cd = np.array(extend_N_cd, dtype=np.int)
N_c = gd.N_c + extend_N_cd.sum(axis=1)
cell_cv = gd.h_cv * N_c
move_c = gd.get_grid_spacings() * extend_N_cd[:, 0]
egd = GridDescriptor(N_c, cell_cv, gd.pbc_c, extcomm)
egd.extend_N_cd = extend_N_cd
return egd, cell_cv * Bohr, move_c * Bohr
