def calculate_bands(param):
print("Checkpoint 1 reached")
ctx = sirius.Simulation_context(json.dumps(param))
ctx.set_gamma_point(False)
ctx.initialize()
print("Checkpoint 2 reached")
dft = sirius.DFT_ground_state(ctx)
dft.initial_state()
print("Checkpoint 3 reached")
result = dft.find(1e-6, 1e-6, 100, False) #enter the tolerances directly.
#print("result_dict=", result)
dft.print_magnetic_moment()
if param["parameters"]["electronic_structure_method"] == "pseudopotential":
ctx.set_iterative_solver_tolerance(1e-12)
print("Checkpoint 4 reached")
potential = dft.potential() #sirius.Potential(ctx)
H = dft.hamiltonian() #sirius.Hamiltonian(ctx, potential)
density = dft.density()
print("Checkpoint 5 reached")
#print("Total Energy = ", dft.total_energy())
print("Checkpoint 6 reached")
t = 0
band = dft.band()
print("Checkpoint 7 reached")
print("Checkpoint 8 reached")
k_point_list = param["kpoints_path"]
rec_vec = param["kpoints_rel"]
k_points, x_ticks, x_axis = get_kpoint_path(k_point_list, rec_vec, ctx)
ks = sirius.K_point_set(ctx, k_points) # create and initalize k-set
if param["parameters"]["electronic_structure_method"] == "pseudopotential":
band.initialize_subspace(ks, H)
print("Checkpoint 9 reached")
# after creating new k-point set along the symmetry lines
band = dft.band()
H = dft.hamiltonian()
print("Checkpoint 10 reached")
band.solve(ks, H, True)
print("Calculation finished.")
return ctx, ks, x_ticks, x_axis
"GAMMA": [0.0, 0.0, 0.0],
"W_2": [0.75, 0.25, 0.5]
},
"kpoints_path": ["GAMMA", "K", "L"]
}
print("Checkpoint 1 reached")
ctx = sirius.Simulation_context(json.dumps(parameters1))
ctx.initialize()
print("Checkpoint 2 reached")
ctx.parameters_input() #not needed acutally, just for debugging.
print("Checkpoint 3 reached")
dft = sirius.DFT_ground_state(ctx)
dft.initial_state()
result = dft.find(ctx.parameters_input().potential_tol_,
ctx.parameters_input().energy_tol_,
ctx.parameters_input().num_dft_iter_, True)
dft.print_magnetic_moment()
#s = sirius.Stress(ctx, dft.k_point_set(), dft.density(), dft.potential())
print("Checkpoint 4 reached")
#s.calc_stress_total()
print("Checkpoint 5 reached")
#s.print_info()
print("Checkpoint 6 reached")
#f = sirius.Force(ctx, dft.density(), dft.potential(), dft.hamiltonian(), dft.k_point_set())
print("Checkpoint 7 reached")
def calculate_bands(param):
ctx = sirius.Simulation_context(json.dumps(param))
ctx.set_gamma_point(False)
ctx.initialize()
dft = sirius.DFT_ground_state(ctx)
dft.initial_state()
result = dft.find(ctx.parameters_input().potential_tol_,
ctx.parameters_input().energy_tol_,
ctx.parameters_input().num_dft_iter_, True)
dft.print_magnetic_moment()
if param["parameters"]["electronic_structure_method"] == "pseudopotential":
ctx.set_iterative_solver_tolerance(1e-12)
potential = sirius.Potential(ctx)
potential.allocate()
H = sirius.Hamiltonian(ctx, potential)
density = sirius.Density(ctx)
density.allocate()
ks = sirius.K_point_set(ctx)
print("Total Energy = ", dft.total_energy())
x_axis = []
x_ticks = []
index = param["kpoints_path"]
vertex = []
for i in enumerate(index):
v = param["kpoints_rel"][i[1]]
print(i[1])
vertex.append((i[1], v))
x_axis.append(0)
x_ticks.append((0, vertex[0][0]))
print("vertex[0][1] =", vertex[0][1])
print("type(vertex[0][1]) = ", type(vertex[0][1]))
print("len(vertex)=", len(vertex))
ks.add_kpoint(vertex[0][1], 1.0)
t = 0
print(vertex)
for i in range(len(vertex) - 1):
v0 = sirius.vector3d_double(vertex[i][1])
v1 = sirius.vector3d_double(vertex[i + 1][1])
dv = v1 - v0
dv_cart = ctx.unit_cell().reciprocal_lattice_vectors() * dv
np = max(10, int(30 * dv_cart.length()))
for j in range(1, np + 1):
v = sirius.vector3d_double(v0 + dv * (float(j) / np))
ks.add_kpoint(v, 1.0)
t += dv_cart.length() / np
x_axis.append(t)
x_ticks.append((t, vertex[i + 1][0]))
counts = []
ks.initialize()
density.load()
potential.generate(density)
band = sirius.Band(ctx)
if param["parameters"]["electronic_structure_method"] == "pseudopotential":
band.initialize_subspace(ks, H)
band.solve(ks, H, True)
#print("Fermi-Energy = ", ks.energy_fermi())
#ks.sync_band_energies()
print("Calculation finished.")
return ctx, ks, x_ticks, x_axis
def calculate_bands(param):
ctx = sirius.Simulation_context(json.dumps(param))
ctx.set_gamma_point(False)
ctx.initialize()
dft = sirius.DFT_ground_state(ctx)
dft.initial_state()
result = dft.find(ctx.parameters_input().potential_tol_,
ctx.parameters_input().energy_tol_,
ctx.parameters_input().num_dft_iter_, True)
dft.print_magnetic_moment()
if param["parameters"]["electronic_structure_method"] == "pseudopotential":
ctx.set_iterative_solver_tolerance(1e-12)
potential = sirius.Potential(ctx)
potential.allocate()
H = sirius.Hamiltonian(ctx, potential)
density = sirius.Density(ctx)
density.allocate()
ks = sirius.K_point_set(ctx)
print("Total Energy = ", dft.total_energy())
x_axis = []
x_ticks = []
index = param["kpoints_path"]
vertex = []
for i in enumerate(index):
v = param["kpoints_rel"][i[1]]
print(i[1])
vertex.append((i[1], v))
x_axis.append(0)
x_ticks.append((0, vertex[0][0]))
print("vertex[0][1] =", vertex[0][1])
print("type(vertex[0][1]) = ", type(vertex[0][1]))
print("len(vertex)=", len(vertex))
ks.add_kpoint(vertex[0][1], 1.0)
t = 0
print(vertex)
for i in range(len(vertex) - 1):
v0 = sirius.vector3d_double(vertex[i][1])
v1 = sirius.vector3d_double(vertex[i + 1][1])
dv = v1 - v0
dv_cart = ctx.unit_cell().reciprocal_lattice_vectors() * dv
np = max(10, int(30 * dv_cart.length()))
for j in range(1, np + 1):
v = sirius.vector3d_double(v0 + dv * (float(j) / np))
ks.add_kpoint(v, 1.0)
t += dv_cart.length() / np
x_axis.append(t)
x_ticks.append((t, vertex[i + 1][0]))
counts = []
ks.initialize()
density.load()
potential.generate(density)
band = sirius.Band(ctx)
if param["parameters"]["electronic_structure_method"] == "pseudopotential":
band.initialize_subspace(ks, H)
band.solve(ks, H, True)
#print("Fermi-Energy = ", ks.energy_fermi())
#ks.sync_band_energies()
dict = {}
dict["header"] = {}
dict["header"]["x_axis"] = x_axis
dict["header"]["x_ticks"] = []
dict["header"]["num_bands"] = ctx.num_bands()
dict["header"]["num_mag_dims"] = ctx.num_mag_dims()
for e in enumerate(x_ticks):
j = {}
j["x"] = e[1][0]
j["label"] = e[1][1]
dict["header"]["x_ticks"].append(j)
dict["bands"] = []
for ik in range(ks.num_kpoints()):
bnd_k = {}
bnd_k["kpoint"] = [0.0, 0.0, 0.0]
for x in range(3):
bnd_k["kpoint"][x] = ks(ik).vk()(x)
if ik == 32:
print(bnd_k["kpoint"][x])
bnd_e = []
for ispn in range(ctx.num_spin_dims()):
for j in range(ctx.num_bands()):
bnd_e.append(ks(ik).band_energy(j, ispn) - 0.3)
bnd_k["values"] = bnd_e
dict["bands"].append(bnd_k)
return dict