From e04378d4f2ad34d173563fdba89e886c673028ff Mon Sep 17 00:00:00 2001 From: "Taewon D. Kim" Date: Wed, 26 Jun 2019 18:17:29 +0200 Subject: [PATCH] Add test that compares density eval with horton There already is a test that compares density evaluation with horton, but the density matrix used was an identity matrix. Just in case, the density evaluations are compared for both spherical and cartesian contractions for random symmetric density matrix. --- tests/data_horton_hhe_cart_density_rand.npy | Bin 0 -> 1080 bytes tests/data_horton_hhe_cart_dm_rand.npy | Bin 0 -> 85000 bytes tests/data_horton_hhe_sph_density_rand.npy | Bin 0 -> 1080 bytes tests/data_horton_hhe_sph_dm_rand.npy | Bin 0 -> 62080 bytes tests/test_density.py | 32 ++++++++++++++++++++ 5 files changed, 32 insertions(+) create mode 100644 tests/data_horton_hhe_cart_density_rand.npy create mode 100644 tests/data_horton_hhe_cart_dm_rand.npy create mode 100644 tests/data_horton_hhe_sph_density_rand.npy create mode 100644 tests/data_horton_hhe_sph_dm_rand.npy diff --git a/tests/data_horton_hhe_cart_density_rand.npy b/tests/data_horton_hhe_cart_density_rand.npy new file mode 100644 index 0000000000000000000000000000000000000000..50addaa7cadd71250fae2943848022178ed5fa1f GIT binary patch literal 1080 zcmV-81jqZ6PE}1%Spfh>0DC87WpiV4CpsV}JZ3m2EFdRlZ*p{UVQybN>#;w- zF%UdE+OR*YA^rq4Zp=Sy4~uAGpT$3G09V_k!M?wLc3lws39dhe_!Qj!%dbE2!JR{_ zKD9qnK#R8NAe_JO<-ZO2SD3#lx9n$l_`pBJJwrza-o!uMxC_nh>efFGh+qN{>AydC zwXWr>&A>m3bR8ii`=~!d@^O$qoYg;kM)=c7?e9NZ1doot+~q&Xs6u}iKEppIhA8^? 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zyU@}j;NwF6Io*|T<(EDa&gVV4^K&5QfzmFfJrGYQB4@iLu3Z{+Bt7G7{^8gZH2l2qoWd6g?;iYR@Ib+*11|~u4&da2Hx6zy__yGQg2xE19r$42EP+=8 z?g#h@=%J&}i(Vx9W$5Xk?||Gm^0&w_A`gaK4e|-t^I~6yy#waAn1f-SfOi@0x40+Z Qyv29>+Hb9ht$~pK2kvTo+yDRo literal 0 HcmV?d00001 diff --git a/tests/test_density.py b/tests/test_density.py index 9f61c51f..9c65dbfb 100644 --- a/tests/test_density.py +++ b/tests/test_density.py @@ -297,6 +297,38 @@ def test_evaluate_density_horton(): ) +def test_evaluate_density_horton_nonidentity_dm(): + """Test gbasis.evals.density.evaluate_density against result from HORTON. + + The test case is diatomic with H and He separated by 0.8 angstroms with basis set ANO-RCC. + Density matrix here is not an identity matrix and is instead a random symmetric matrix. + + """ + basis_dict = parse_nwchem(find_datafile("data_anorcc.nwchem")) + points = np.array([[0, 0, 0], [0.8, 0, 0]]) + basis = make_contractions(basis_dict, ["H", "He"], points) + basis = [HortonContractions(i.angmom, i.coord, i.coeffs, i.exps) for i in basis] + + grid_1d = np.linspace(-2, 2, num=5) + grid_x, grid_y, grid_z = np.meshgrid(grid_1d, grid_1d, grid_1d) + grid_3d = np.vstack([grid_x.ravel(), grid_y.ravel(), grid_z.ravel()]).T + grid_3d = np.ascontiguousarray(grid_3d) + + horton_density = np.load(find_datafile("data_horton_hhe_cart_density_rand.npy")) + density_matrix = np.load(find_datafile("data_horton_hhe_cart_dm_rand.npy")) + + assert np.allclose( + evaluate_density(density_matrix, basis, grid_3d, coord_type="cartesian"), horton_density + ) + + horton_density = np.load(find_datafile("data_horton_hhe_sph_density_rand.npy")) + density_matrix = np.load(find_datafile("data_horton_hhe_sph_dm_rand.npy")) + + assert np.allclose( + evaluate_density(density_matrix, basis, grid_3d, coord_type="spherical"), horton_density + ) + + def test_evaluate_density_gradient_horton(): """Test gbasis.evals.density.evaluate_density_gradient against result from HORTON.