def read_elm(filename,orbitals):
""" Read element data form .elm-file. """
f = open(filename,'r')
data = {}
data['symbol'] = find_value(f,'symbol')
data['energies'] = [float(find_value(f,'epsilon_%s' %orb)) for orb in orbitals]
data['U'] = float(find_value(f,'U'))
data['FWHM'] = float(find_value(f,'FWHM'))
f.close()
return data
def read_elm(filename, orbitals):
""" Read element data form .elm-file. """
f = open(filename, 'r')
data = {}
data['symbol'] = find_value(f, 'symbol')
data['energies'] = [
float(find_value(f, 'epsilon_%s' % orb)) for orb in orbitals
]
data['U'] = float(find_value(f, 'U'))
data['FWHM'] = float(find_value(f, 'FWHM'))
f.close()
return data
def read_par(el1, el2, filename):
""" Read parameter files. """
f = open(filename, 'r')
tables = {}
t12 = find_value(f, '%s_%s_table' % (el1, el2), fmt='matrix')
t21 = find_value(f, '%s_%s_table' % (el2, el1), fmt='matrix')
tables['N'] = len(t12[:, 0])
dr = t12[1, 0] - t12[0, 0]
dr2 = t21[1, 0] - t21[0, 0]
assert abs(dr - dr2) < 1E-13
tables['dr'] = dr
tables['grid'] = t12[:, 0]
tables['%s%s' % (el1, el2)] = t12[:, 1:]
tables['%s%s' % (el2, el1)] = t21[:, 1:]
rep = find_value(f, 'repulsion', fmt='matrix')
return tables, rep
def read_par(el1,el2,filename):
""" Read parameter files. """
f = open(filename,'r')
tables = {}
t12 = find_value(f,'%s_%s_table' %(el1,el2),fmt='matrix')
t21 = find_value(f,'%s_%s_table' %(el2,el1),fmt='matrix')
tables['N'] = len(t12[:,0])
dr = t12[1,0]-t12[0,0]
dr2 = t21[1,0]-t21[0,0]
assert abs(dr-dr2)<1E-13
tables['dr'] = dr
tables['grid'] = t12[:,0]
tables['%s%s' %(el1,el2)] = t12[:,1:]
tables['%s%s' %(el2,el1)] = t21[:,1:]
rep = find_value(f,'repulsion',fmt='matrix')
return tables, rep