print 'There is no such basis set in this file! \n 1. Continue 2. Exit \n'
Ctrl_local_exit = raw_input('')
if Ctrl_local_exit == '2':
sys.exit(1)
elif Ctrl_local_exit == '1':
f.close()
f = file(Usr_in_basis_name, 'r')
Gbl_Z = raw_input(
'Please input what is the atomic number of the element that you want: '
)
else:
print 'Wrong input, error exit!'
sys.exit(1)
if 'Z=' + Gbl_Z in line[:5]:
z = int(Gbl_Z)
basis = Classes.Basis_set(z)
line = f.readline()
while line[:2] != 'Z=' and line[:3] != 'END':
if line[:6] == 'NUMEXP':
basis.gbasis_read_in(f, line)
line = f.readline()
else:
f.close()
break
#print basis.LT_EXP_COE_S
#read regular basis if it is an augmented basis set
Usr_in_basis_name_basename = os.path.basename(Usr_in_basis_name)
Usr_in_basis_name_dirname = os.path.dirname(
os.path.realpath(Usr_in_basis_name))
if 'AUG' in Usr_in_basis_name_basename:
Usr_in_basis_name_basename_no_aug = Usr_in_basis_name_basename[4:]
