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Add Python test for determinants
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@ -118,15 +118,28 @@ coords = [
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trexio.write_nucleus_coord(test_file, coords)
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# write mo_num (needed later to write sparse mo_2e_int_eri integrals)
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trexio.write_mo_num(test_file, 600)
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# write ao_num (needed later to write sparse ao_2e_int_eri integrals)
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trexio.write_ao_num(test_file, 600)
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# write sparse data in the file
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num_integrals = 100
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indices = [i for i in range(num_integrals*4)]
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values = [(3.14 + float(i)) for i in range(num_integrals)]
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trexio.write_mo_2e_int_eri(test_file, 0, num_integrals, indices, values)
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trexio.write_ao_2e_int_eri(test_file, 0, num_integrals, indices, values)
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# write mo_num (needed later to write determinants)
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mo_num = 150
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trexio.write_mo_num(test_file, mo_num)
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int_num = 2*int((mo_num-1)/64+1)
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# write determinants in the file
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num_dets = 50
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dets = [i for i in range(num_dets*int_num)]
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trexio.write_determinant_list(test_file, 0, num_dets, dets)
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# write nucleus_point_group in the file
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@ -210,7 +223,8 @@ assert trexio.has_nucleus_charge(test_file2)
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assert trexio.has_nucleus_coord(test_file2)
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assert trexio.has_nucleus_label(test_file2)
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assert trexio.has_nucleus_point_group(test_file2)
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assert trexio.has_mo_2e_int_eri(test_file2)
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assert trexio.has_ao_2e_int_eri(test_file2)
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assert trexio.has_determinant_list(test_file2)
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# read nucleus_num from file
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rnum = trexio.read_nucleus_num(test_file2)
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@ -254,14 +268,14 @@ np.testing.assert_array_almost_equal(rcoords_np, np.array(coords).reshape(nucleu
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#rcoords_reshaped_2 = trexio.read_nucleus_coord(test_file2, doReshape=False)
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# read number of integrals already present in the file
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assert trexio.has_mo_2e_int_eri(test_file2)
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assert trexio.read_mo_2e_int_eri_size(test_file2)==num_integrals
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assert trexio.has_ao_2e_int_eri(test_file2)
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assert trexio.read_ao_2e_int_eri_size(test_file2)==num_integrals
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# read sparse arrays on mo_2e_int_eri integrals
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# read sparse arrays on ao_2e_int_eri integrals
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buf_size = 60
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offset_file = 0
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# read full buf_size (i.e. the one that does not reach EOF)
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indices_sparse_np, value_sparse_np, read_buf_size, eof = trexio.read_mo_2e_int_eri(test_file2, offset_file, buf_size)
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indices_sparse_np, value_sparse_np, read_buf_size, eof = trexio.read_ao_2e_int_eri(test_file2, offset_file, buf_size)
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print(f'First complete sparse read size: {read_buf_size}')
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#print(indices_sparse_np)
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assert not eof
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@ -271,7 +285,7 @@ assert indices_sparse_np[read_buf_size-1][3]==read_buf_size*4-1
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offset_file += buf_size
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# read incomplete buf_size (i.e. the one that does reach EOF)
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indices_sparse_np, value_sparse_np, read_buf_size, eof2 = trexio.read_mo_2e_int_eri(test_file2, offset_file, buf_size)
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indices_sparse_np, value_sparse_np, read_buf_size, eof2 = trexio.read_ao_2e_int_eri(test_file2, offset_file, buf_size)
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print(f'Second incomplete sparse read size: {read_buf_size}')
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#print(indices_sparse_np)
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assert eof2
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@ -279,6 +293,21 @@ assert read_buf_size==(num_integrals - buf_size)
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assert indices_sparse_np[0][0]==offset_file*4
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assert indices_sparse_np[read_buf_size-1][3]==(offset_file+read_buf_size)*4-1
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# read number of determinants already present in the file
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assert trexio.has_determinant_list(test_file2)
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assert trexio.read_determinant_num(test_file2)==num_dets
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# read sparse arrays on ao_2e_int_eri integrals
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buf_size = 20
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offset_file = 0
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# read full buf_size (i.e. the one that does not reach EOF)
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dets_np, read_buf_size, eof = trexio.read_determinant_list(test_file2, offset_file, buf_size)
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print(f'First complete read of determinant list: {read_buf_size}')
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#print(indices_sparse_np)
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assert not eof
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assert read_buf_size==buf_size
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assert dets_np[0][0]==0
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assert dets_np[read_buf_size-1][int_num-1]==read_buf_size*int_num-1
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# read array of nuclear labels
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rlabels_2d = trexio.read_nucleus_label(test_file2, dim=nucleus_num)
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