def get_lcao_path():
Ts = get_T()
path = dict()
with open("STRU", "r") as file:
utils.search_sentence(file, "NUMERICAL_ORBITAL")
for T in Ts:
path[T] = os.path.abspath(skip_notes(file.readline()))
return path
def get_pseudo_path():
Ts = get_T()
path = dict()
with open("STRU", "r") as file:
utils.search_sentence(file, "ATOMIC_SPECIES")
for T in Ts:
path[T] = skip_notes(file.readline()).split()[-1]
return path
def get_T():
ntype = int(get_input_dict()["ntype"])
T = []
with open("STRU", "r") as file:
utils.search_sentence(file, "ATOMIC_SPECIES")
for it in range(ntype):
line = skip_notes(file.readline())
T.append(line.split()[0])
return T
def get_R():
Ts = get_T()
R = dict()
with open("STRU", "r") as file:
for T in Ts:
utils.search_sentence(file, T)
utils.ignore_lines(file, 1)
na = int(skip_notes(file.readline()).split()[0])
R_tmp = []
for i in range(na):
R_tmp.append(
list(map(float,
skip_notes(file.readline()).split()[:3])))
R[T] = np.array(R_tmp)
return R
def get_lattice():
with open("STRU", "r") as file:
utils.search_sentence(file, "LATTICE_CONSTANT")
lat0 = float(skip_notes(file.readline()).split()[0])
with open("STRU", "r") as file:
utils.search_sentence(file, "LATTICE_VECTORS")
lat_vec = []
for i in range(3):
lat_vec.append(
list(map(float,
skip_notes(file.readline()).split())))
lat_vec = np.array(lat_vec)
with open("STRU", "r") as file:
utils.search_sentence(file, "ATOMIC_POSITIONS")
position = skip_notes(file.readline())
return lat0, lat_vec, position
def get_k():
with open("KPT", "r") as file:
utils.search_sentence(file, "Gamma")
return list(map(int, skip_notes(file.readline()).split()[:3]))
