def read_txt(self, args_p, fname):
from mbpt_lcao_utils import read_file, str2float
data = list()
dim = list()
end_box = 10
if args_p.quantity == 'Efield':
A = []
for i in enumerate(fname):
LINE = read_file(i[1])
for j in range(end_box):
if LINE[j][1] != '#':
nb = str2float(LINE[j])
data.append(nb)
dr = np.array(data[0])
origin = np.array(data[1])
lbound = np.array(data[2])
ubound = np.array(data[3])
box, dim = self.determine_box(dr, ubound, lbound, origin)
A.append(np.zeros((dim[0], dim[1], dim[2]), dtype=float))
l = end_box
for k in range(int(dim[2])):
for j in range(int(dim[1])):
A[i[0]][:, j, k] = np.array(str2float(LINE[l]))
l = l + 1
Array = np.zeros((A[0].shape[0], A[0].shape[1], A[0].shape[2], 3),
dtype=float)
Array[:, :, :, 0] = A[0]
Array[:, :, :, 1] = A[1]
Array[:, :, :, 2] = A[2]
elif args_p.quantity == 'polarizability':
self.freq = np.loadtxt(fname)[:, 0]
Array = np.loadtxt(fname)[:, 2:11].reshape(self.freq.shape[0], 3,
3)
dr = 0.0
origin = 0.0
lbound = 0.0
ubound = 0.0
box = 0.0
dim = 0.0
else:
LINE = read_file(fname)
for i in range(end_box):
if LINE[i][1] != '#':
nb = str2float(LINE[i])
data.append(nb)
dr = np.array(data[0])
origin = np.array(data[1])
lbound = np.array(data[2])
ubound = np.array(data[3])
box, dim = self.determine_box(dr, ubound, lbound, origin)
Array = np.zeros((dim[0], dim[1], dim[2]), dtype=float)
l = end_box
for k in range(int(dim[2])):
for j in range(int(dim[1])):
Array[:, j, k] = np.array(str2float(LINE[l]))
l = l + 1
return dr, origin, lbound, ubound, Array, box, dim
def read_txt(self, args_p, fname):
from mbpt_lcao_utils import read_file, str2float
data = list()
dim = list()
end_box = 10
if args_p.quantity == 'Efield':
A = []
for i in enumerate(fname):
LINE = read_file(i[1])
for j in range(end_box):
if LINE[j][1] != '#':
nb = str2float(LINE[j])
data.append(nb)
dr = np.array(data[0])
origin = np.array(data[1])
lbound = np.array(data[2])
ubound = np.array(data[3])
box, dim = self.determine_box(dr, ubound, lbound, origin)
A.append(np.zeros((dim[0], dim[1], dim[2]), dtype=float))
l = end_box
for k in range(int(dim[2])):
for j in range(int(dim[1])):
A[i[0]][:, j, k] = np.array(str2float(LINE[l]))
l = l + 1
Array = np.zeros(
(A[0].shape[0],
A[0].shape[1],
A[0].shape[2],
3),
dtype=float)
Array[:, :, :, 0] = A[0]
Array[:, :, :, 1] = A[1]
Array[:, :, :, 2] = A[2]
elif args_p.quantity == 'polarizability':
self.freq = np.loadtxt(fname)[:, 0]
Array = np.loadtxt(fname)[:, 2:11].reshape(
self.freq.shape[0], 3, 3)
dr = 0.0
origin = 0.0
lbound = 0.0
ubound = 0.0
box = 0.0
dim = 0.0
else:
LINE = read_file(fname)
for i in range(end_box):
if LINE[i][1] != '#':
nb = str2float(LINE[i])
data.append(nb)
dr = np.array(data[0])
origin = np.array(data[1])
lbound = np.array(data[2])
ubound = np.array(data[3])
box, dim = self.determine_box(dr, ubound, lbound, origin)
Array = np.zeros((dim[0], dim[1], dim[2]), dtype=float)
l = end_box
for k in range(int(dim[2])):
for j in range(int(dim[1])):
Array[:, j, k] = np.array(str2float(LINE[l]))
l = l + 1
return dr, origin, lbound, ubound, Array, box, dim