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 write_grid_points(primitive,
mesh,
mesh_divs=None,
band_indices=None,
sigmas=None,
temperatures=None,
coarse_mesh_shifts=None,
is_kappa_star=True,
is_lbte=False,
symprec=1e-5):
print("-" * 76)
if mesh is None:
print("To write grid points, mesh numbers have to be specified.")
else:
(ir_grid_points, grid_weights, bz_grid_address,
grid_mapping_table) = get_coarse_ir_grid_points(
primitive,
mesh,
mesh_divs,
coarse_mesh_shifts,
is_kappa_star=is_kappa_star,
symprec=symprec)
write_ir_grid_points(mesh, mesh_divs, ir_grid_points, grid_weights,
bz_grid_address,
np.linalg.inv(primitive.get_cell()))
gadrs_hdf5_fname = write_grid_address_to_hdf5(bz_grid_address, mesh,
grid_mapping_table)
print("Ir-grid points are written into \"ir_grid_points.yaml\".")
print("Grid addresses are written into \"%s\"." % gadrs_hdf5_fname)
if is_lbte and temperatures is not None:
num_temp = len(temperatures)
num_sigma = len(sigmas)
num_ir_gp = len(ir_grid_points)
num_band = primitive.get_number_of_atoms() * 3
num_gp = len(bz_grid_address)
if band_indices is None:
num_band0 = num_band
else:
num_band0 = len(band_indices)
print("Memory requirements:")
size = (num_band0 * 3 * num_ir_gp * num_band * 3) * 8 / 1.0e9
print("- Piece of collision matrix at each grid point, temp and "
"sigma: %.2f Gb" % size)
size = (num_ir_gp * num_band * 3)**2 * 8 / 1.0e9
print("- Full collision matrix at each temp and sigma: %.2f Gb" %
size)
size = num_gp * (num_band**2 * 16 + num_band * 8 + 1) / 1.0e9
print("- Phonons: %.2f Gb" % size)
size = num_gp * 5 * 4 / 1.0e9
print("- Grid point information: %.2f Gb" % size)
size = (num_ir_gp * num_band0 *
(3 + 6 + num_temp * 2 + num_sigma * num_temp * 15 + 2) *
8 / 1.0e9)
print("- Phonon properties: %.2f Gb" % size)
def write_grid_points(primitive,
mesh,
mesh_divs=None,
band_indices=None,
sigmas=None,
temperatures=None,
coarse_mesh_shifts=None,
is_kappa_star=True,
write_collision=False,
symprec=1e-5):
print("-" * 76)
if mesh is None:
print("To write grid points, mesh numbers have to be specified.")
else:
(ir_grid_points, grid_weights, bz_grid_address,
grid_mapping_table) = get_coarse_ir_grid_points(
primitive,
mesh,
mesh_divs,
coarse_mesh_shifts,
is_kappa_star=is_kappa_star,
symprec=symprec)
write_ir_grid_points(mesh, mesh_divs, ir_grid_points, grid_weights,
bz_grid_address,
np.linalg.inv(primitive.get_cell()))
gadrs_hdf5_fname = write_grid_address_to_hdf5(bz_grid_address, mesh,
grid_mapping_table)
print("Ir-grid points are written into \"ir_grid_points.yaml\".")
print("Grid addresses are written into \"%s\"." % gadrs_hdf5_fname)
if write_collision and temperatures is not None:
num_temp = len(temperatures)
num_sigma = len(sigmas)
num_ir_grid_points = len(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)
size = (num_sigma * num_temp * num_band0 * 3 * num_ir_grid_points *
num_band * 3) * 8 / 1e9
print(
"Memory size needed for collision matrix at each grid point: "
"%.2f Gb" % size)
size = (num_ir_grid_points * num_band * 3)**2 * 8 / 1e9
print("Memory size needed for one full collision matrix: %.2f Gb" %
size)
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))
def write_grid_points(primitive, mesh, mesh_divs, coarse_mesh_shifts,
is_kappa_star, symprec, log_level):
print("-" * 76)
if mesh is None:
print("To write grid points, mesh numbers have to be specified.")
else:
(ir_grid_points, grid_weights, bz_grid_address,
grid_mapping_table) = get_coarse_ir_grid_points(
primitive,
mesh,
mesh_divs,
coarse_mesh_shifts,
is_kappa_star=is_kappa_star,
symprec=symprec)
write_ir_grid_points(mesh, mesh_divs, ir_grid_points, grid_weights,
bz_grid_address,
np.linalg.inv(primitive.get_cell()))
gadrs_hdf5_fname = write_grid_address_to_hdf5(bz_grid_address, mesh,
grid_mapping_table)
print("Ir-grid points are written into \"ir_grid_points.yaml\".")
print("Grid addresses are written into \"%s\"." % gadrs_hdf5_fname)