def optimize_for_energies_2pks(basis_set0, energy_list, **keyargs):
b_type = type(basis_set0[0])
if b_type !=l2.STO and b_type != l2.GTO:
print 'unsupported basis'
sys.exit()
driven_term = l2.h_like_atom('2p').dipole_init_velocity(0)
def one_iter(basis_set, energy):
if b_type == l2.STO:
l_op = l2.h_like_atom('1s').h_minus_energy_sto(energy)
else:
l_op = l2.h_like_atom('1s').h_minus_energy_gto(energy)
return optimize(basis_set, driven_term, l_op, **keyargs)
ene_zeta_list = []
basis_set = basis_set0
for energy in energy_list:
(conv, basis_set, dummy) = one_iter(basis_set, energy)
if not conv:
return (False, ene_zeta_list)
zeta_list = [ basis.z for basis in basis_set]
ene_zeta_list.append( (energy, zeta_list) )
return (True, ene_zeta_list)
def one_iter(basis_set, energy):
if b_type == l2.STO:
l_op = l2.h_like_atom('1s').h_minus_energy_sto(energy)
else:
l_op = l2.h_like_atom('1s').h_minus_energy_gto(energy)
return optimize(basis_set, driven_term, l_op, **keyargs)