def show_num_triplets(primitive, mesh, mesh_divs, grid_points,
coarse_mesh_shifts, is_kappa_star, symprec, log_level):
print("-" * 76)
ir_grid_points, _, grid_address, _ = get_coarse_ir_grid_points(
primitive,
mesh,
mesh_divs,
coarse_mesh_shifts,
is_kappa_star=is_kappa_star,
symprec=symprec)
if grid_points:
_grid_points = grid_points
else:
_grid_points = ir_grid_points
print("Grid point q-point No. of triplets")
for gp in _grid_points:
num_triplets = get_number_of_triplets(primitive,
mesh,
gp,
symprec=symprec)
q = grid_address[gp] / np.array(mesh, dtype='double')
print(" %5d (%5.2f %5.2f %5.2f) %8d" %
(gp, q[0], q[1], q[2], num_triplets))
def show_num_triplets(primitive,
mesh,
mesh_divs=None,
band_indices=None,
grid_points=None,
coarse_mesh_shifts=None,
is_kappa_star=True,
symprec=1e-5):
print("-" * 76)
ir_grid_points, _, grid_address, _ = get_coarse_ir_grid_points(
primitive,
mesh,
mesh_divs,
coarse_mesh_shifts,
is_kappa_star=is_kappa_star,
symprec=symprec)
if grid_points:
_grid_points = grid_points
else:
_grid_points = ir_grid_points
num_band = primitive.get_number_of_atoms() * 3
if band_indices is None:
num_band0 = num_band
else:
num_band0 = len(band_indices)
print("Grid point q-point No. of triplets Memory size")
for gp in _grid_points:
num_triplets = get_number_of_triplets(primitive,
mesh,
gp,
swappable=True,
symprec=symprec)
q = grid_address[gp] / np.array(mesh, dtype='double')
size = num_triplets * num_band0 * num_band ** 2 * 8 / 1e6
print(" %5d (%5.2f %5.2f %5.2f) %8d %d Mb" %
(gp, q[0], q[1], q[2], num_triplets, size))