def test_kh_3methbut1e():
sfed_o = sfed_gf_3drism(gc3methbut1e.grids["HO"].grid,
gc3methbut1e.grids["CO"].grid,
gc3methbut1e.grids["HH1"].grid,
gc3methbut1e.grids["CH1"].grid)
sfe = integrate_sfed(sfed_o, gc3methbut1e.delta)
np.testing.assert_almost_equal(sfe, 16.992602400000003, prec)
def test_kh_nhexylbenzene():
sfed_o = sfed_gf_3drism(gcnhexylbenzene.grids["HO"].grid,
gcnhexylbenzene.grids["CO"].grid,
gcnhexylbenzene.grids["HH1"].grid,
gcnhexylbenzene.grids["CH1"].grid)
sfe = integrate_sfed(sfed_o, gcnhexylbenzene.delta)
np.testing.assert_almost_equal(sfe, 29.3887, prec)
def test_kh_phenol():
sfed_o = sfed_gf_3drism(gcphenol.grids["HO"].grid,
gcphenol.grids["CO"].grid,
gcphenol.grids["HH1"].grid,
gcphenol.grids["CH1"].grid)
sfe = integrate_sfed(sfed_o, gcphenol.delta)
np.testing.assert_almost_equal(sfe, 7.05341, prec)
def test_kh_n_decane():
sfed_o = sfed_gf_3drism(gcn_decane.grids["HO"].grid,
gcn_decane.grids["CO"].grid,
gcn_decane.grids["HH1"].grid,
gcn_decane.grids["CH1"].grid)
sfe = integrate_sfed(sfed_o, gcn_decane.delta)
np.testing.assert_almost_equal(sfe, 33.628554900000012, prec)
def test_kh_n_hexane():
sfed_o = sfed_gf_3drism(gcn_hexane.grids["HO"].grid,
gcn_hexane.grids["CO"].grid,
gcn_hexane.grids["HH1"].grid,
gcn_hexane.grids["CH1"].grid)
sfe = integrate_sfed(sfed_o, gcn_hexane.delta)
np.testing.assert_almost_equal(sfe, 21.6218, prec)
def test_kh_ethene():
sfed_o = sfed_gf_3drism(gcethene.grids["HO"].grid,
gcethene.grids["CO"].grid,
gcethene.grids["HH1"].grid,
gcethene.grids["CH1"].grid)
sfe = integrate_sfed(sfed_o, gcethene.delta)
np.testing.assert_almost_equal(sfe, 8.2472757000000012, prec)
def test_kh_ethylbenzene():
sfed_o = sfed_gf_3drism(gcethylbenzene.grids["HO"].grid,
gcethylbenzene.grids["CO"].grid,
gcethylbenzene.grids["HH1"].grid,
gcethylbenzene.grids["CH1"].grid)
sfe = integrate_sfed(sfed_o, gcethylbenzene.delta)
np.testing.assert_almost_equal(sfe, 17.4067188, prec)
def test_kh_3methbut1ol():
sfed_o = sfed_gf_3drism(gc3methbut1ol.grids["HO"].grid,
gc3methbut1ol.grids["CO"].grid,
gc3methbut1ol.grids["HH1"].grid,
gc3methbut1ol.grids["CH1"].grid)
sfe = integrate_sfed(sfed_o, gc3methbut1ol.delta)
np.testing.assert_almost_equal(sfe, 13.032708299999999, prec)
def test_kh_24dimepen():
sfed_o = sfed_gf_3drism(gc24dimepen.grids["HO"].grid,
gc24dimepen.grids["CO"].grid,
gc24dimepen.grids["HH1"].grid,
gc24dimepen.grids["CH1"].grid)
sfe = integrate_sfed(sfed_o, gc24dimepen.delta)
np.testing.assert_almost_equal(sfe, 23.5298981, prec)
def test_hnc_3methbut1e():
sfed_o = sfed_gf_3drism(gc3methbut1e.grids["HO"].grid, gc3methbut1e.grids["CO"].grid, gc3methbut1e.grids["HH1"].grid, gc3methbut1e.grids["CH1"].grid)
sfe = integrate_sfed(sfed_o, gc3methbut1e.delta)
np.testing.assert_almost_equal(sfe, 8.0294615000000036, prec)
def test_hnc_phenol():
sfed_o = sfed_gf_3drism(gcphenol.grids["HO"].grid, gcphenol.grids["CO"].grid, gcphenol.grids["HH1"].grid, gcphenol.grids["CH1"].grid)
sfe = integrate_sfed(sfed_o, gcphenol.delta)
np.testing.assert_almost_equal(sfe, -3.90118480000001, prec)
def test_hnc_3methbut1ol():
sfed_o = sfed_gf_3drism(gc3methbut1ol.grids["HO"].grid, gc3methbut1ol.grids["CO"].grid, gc3methbut1ol.grids["HH1"].grid, gc3methbut1ol.grids["CH1"].grid)
sfe = integrate_sfed(sfed_o, gc3methbut1ol.delta)
np.testing.assert_almost_equal(sfe, 1.4888779999999997, prec)
def test_hnc_n_hexane():
sfed_o = sfed_gf_3drism(gcn_hexane.grids["HO"].grid, gcn_hexane.grids["CO"].grid, gcn_hexane.grids["HH1"].grid, gcn_hexane.grids["CH1"].grid)
sfe = integrate_sfed(sfed_o, gcn_hexane.delta)
np.testing.assert_almost_equal(sfe, 10.272555799999999, prec)
def test_hnc_n_decane():
sfed_o = sfed_gf_3drism(gcn_decane.grids["HO"].grid, gcn_decane.grids["CO"].grid, gcn_decane.grids["HH1"].grid, gcn_decane.grids["CH1"].grid)
sfe = integrate_sfed(sfed_o, gcn_decane.delta)
np.testing.assert_almost_equal(sfe, 15.928665999999993, prec)
def test_hnc_ethylbenzene():
sfed_o = sfed_gf_3drism(gcethylbenzene.grids["HO"].grid, gcethylbenzene.grids["CO"].grid, gcethylbenzene.grids["HH1"].grid, gcethylbenzene.grids["CH1"].grid)
sfe = integrate_sfed(sfed_o, gcethylbenzene.delta)
np.testing.assert_almost_equal(sfe, 4.6103786999999983, prec)
def test_hnc_ethene():
sfed_o = sfed_gf_3drism(gcethene.grids["HO"].grid, gcethene.grids["CO"].grid, gcethene.grids["HH1"].grid, gcethene.grids["CH1"].grid)
sfe = integrate_sfed(sfed_o, gcethene.delta)
np.testing.assert_almost_equal(sfe, 4.5047478999999999, prec)
def test_hnc_24dimepen():
sfed_o = sfed_gf_3drism(gc24dimepen.grids["HO"].grid, gc24dimepen.grids["CO"].grid, gc24dimepen.grids["HH1"].grid, gc24dimepen.grids["CH1"].grid)
sfe = integrate_sfed(sfed_o, gc24dimepen.delta)
np.testing.assert_almost_equal(sfe, 11.340047900000002, prec)