# Ground-state calculation calc = GPAW(nbands=7, h=0.4, poissonsolver=PoissonSolver(eps=1e-16), convergence={'density': 1e-8}, xc='GLLBSC', txt='gs.out') atoms.set_calculator(calc) energy = atoms.get_potential_energy() calc.write('gs.gpw', mode='all') fxc = 'LDA' # Time-propagation calculation with linearize_to_fxc() td_calc = TDDFT('gs.gpw', txt='td.out') td_calc.linearize_to_xc(fxc) td_calc.absorption_kick(np.ones(3) * 1e-5) td_calc.propagate(20, 4, 'dm.dat') world.barrier() # Test the absolute values data = np.loadtxt('dm.dat').ravel() if 0: from gpaw.test import print_reference print_reference(data, 'ref', '%.12le') ref = [ 0.0, 1.46915686e-15, -3.289312570937e-14, -2.273046460905e-14, -3.201827522804e-15, 0.82682747, 1.41057108e-15, 6.113786981692e-05, 6.113754003915e-05, 6.113827654045e-05, 1.65365493, 1.69317502e-16, 0.0001066406796495, 0.0001066481954317, 0.0001066442404437, 2.4804824,