def test_boron0_NIST(): """a test for a schrodinger solver, nonrelativistic atom But using more than 10000 grid points and a NIST grid. """ r = create_log_grid2(rmin=1./(1600*5), rmax = 20., N = 10010) state = atom(5, iter=20, relat=0, grid = r,eps=1e-10) correct_state = [ (1, 0, 1, 2, -6.564347), (2, 0, 1, 2, -0.344701), (2, 1, 1, 1, -0.136603) ] check(get_config(state), correct_state, 0.99*1e-6)
def test_pb0_NIST(): """a test for a schrodinger solver, relativistic atom """ r = create_log_grid2(rmin=1./(1600*202), rmax = 20., N = 10000) state = atom(82, iter=20, relat=0, grid = r, eps = 1e-10) correct_state = [ (1, 0, 1, 2, -2901.078061), (2, 0, 1, 2, -488.843335), (2, 1, 1, 6, -470.877785), (3, 0, 1, 2, -116.526852), (3, 1, 1, 6, -107.950391), (3, 2, 1, 10, -91.889924), (4, 0, 1, 2, -25.753330), (4, 1, 1, 6, -21.990564), (4, 2, 1, 10, -15.030026), (4, 3, 1, 14, -5.592532), (5, 0, 1, 2, -4.206797), (5, 1, 1, 6, -2.941657), (5, 2, 1, 10, -0.902393), (6, 0, 1, 2, -0.357187), (6, 1, 1, 2, -0.141831), ] check(get_config(state), correct_state, 0.99*1e-6)