def test_lead2():
"a test for a dirac solver, relativistic atom"
state = atom(82, iter=10, relat=2)
correct_state = [
(1, 0, 1, 2, -3209.559491),
(2, 0, 1, 2, -574.220773),
(2, 1, -1, 6, -551.761782),
(2, 1, 1, 6, -472.409787),
(3, 0, 1, 2, -137.902276),
(3, 1, -1, 6, -127.717013),
(3, 1, 1, 6, -109.992083),
(3, 2, -1, 10, -93.196164),
(3, 2, 1, 10, -89.401978),
(4, 0, 1, 2, -31.188199),
(4, 1, -1, 6, -26.770858),
(4, 1, 1, 6, -22.420348),
(4, 2, -1, 10, -15.202782),
(4, 2, 1, 10, -14.386516),
(5, 0, 1, 2, -5.264036),
(4, 3, -1, 14, -4.998502),
(4, 3, 1, 14, -4.813673),
(5, 1, -1, 6, -3.748596),
(5, 1, 1, 6, -2.927281),
(5, 2, -1, 10, -0.839121),
(5, 2, 1, 10, -0.743864),
(6, 0, 1, 2, -0.448677),
(6, 1, -1, 2, -0.176692),
]
check(get_config(state), correct_state, 0.16)
def test_boron2():
"a test for a dirac solver, nonrelativistic atom"
state = atom(5, iter=10, relat=2)
correct_state = [
(1, 0, 1, 2, -6.562952),
(2, 0, 1, 2, -0.344764),
(2, 1, -1, 1, -0.136646)
]
check(get_config(state), correct_state, 0.002)
def test_boron0():
"a test for a schrodinger solver, nonrelativistic atom"
state = atom(5, iter=10, relat=0)
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, 0.0002)
def test_boron_m1():
"a test for wave4h_original, nonrelativistic atom"
state = atom(5, iter=10, relat=-1)
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, 0.004)
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_lead_m1():
"a test for wave4h_original, relativistic atom"
state = atom(82, iter=10, relat=-1)
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, 0.02)
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)