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]))