#!/usr/bin/python3                                                                                                                                                                            

from pyscf import gto
from pyscf import dft
import numpy
from functools import reduce

mol = gto.M(
    verbose = 4,
    symmetry= 0,
    spin = 0,
    atom = '''                                                                                                                                                                                
Ne 0 0 0                                                                                                                                                                                      
    ''',
    basis = 'unc-cc-pVQZ'
)

method = dft.RKS(mol)
method.grids.atom_grid = (75, 302)
method.xc = 'lda_x'

# Form SAP guess                                                                                                                                                                              
vsap = method.get_vsap()
t = mol.intor_symmetric('int1e_kin')
s = method.get_ovlp(mol)
hsap = t + vsap
# Form guess orbitals                                                                                                                                                                         
mo_energy, mo_coeff = method.eig(hsap, s)
print('mo energies\n{}'.format(mo_energy))
# and guess density                                                                                                                                                                           
mo_occ = method.get_occ(mo_energy, mo_coeff)
dm0 = method.make_rdm1(mo_coeff, mo_occ)

method.kernel(dm0=dm0)