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Add Python test for determinants

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This commit is contained in:
q-posev 2022-04-12 19:08:43 +02:00
parent 15407b34f6
commit 3bc8a449db
1 changed files with 38 additions and 9 deletions
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47
python/test/test_api.py
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@ -118,15 +118,28 @@ coords = [
trexio.write_nucleus_coord(test_file, coords)
# write mo_num (needed later to write sparse mo_2e_int_eri integrals)
trexio.write_mo_num(test_file, 600)
# write ao_num (needed later to write sparse ao_2e_int_eri integrals)
trexio.write_ao_num(test_file, 600)
# write sparse data in the file
num_integrals = 100
indices = [i for i in range(num_integrals*4)]
values = [(3.14 + float(i)) for i in range(num_integrals)]
trexio.write_mo_2e_int_eri(test_file, 0, num_integrals, indices, values)
trexio.write_ao_2e_int_eri(test_file, 0, num_integrals, indices, values)
# write mo_num (needed later to write determinants)
mo_num = 150
trexio.write_mo_num(test_file, mo_num)
int_num = 2*int((mo_num-1)/64+1)
# write determinants in the file
num_dets = 50
dets = [i for i in range(num_dets*int_num)]
trexio.write_determinant_list(test_file, 0, num_dets, dets)
# write nucleus_point_group in the file
@ -210,7 +223,8 @@ assert trexio.has_nucleus_charge(test_file2)
assert trexio.has_nucleus_coord(test_file2)
assert trexio.has_nucleus_label(test_file2)
assert trexio.has_nucleus_point_group(test_file2)
assert trexio.has_mo_2e_int_eri(test_file2)
assert trexio.has_ao_2e_int_eri(test_file2)
assert trexio.has_determinant_list(test_file2)
# read nucleus_num from file
rnum = trexio.read_nucleus_num(test_file2)
@ -254,14 +268,14 @@ np.testing.assert_array_almost_equal(rcoords_np, np.array(coords).reshape(nucleu
#rcoords_reshaped_2 = trexio.read_nucleus_coord(test_file2, doReshape=False)
# read number of integrals already present in the file
assert trexio.has_mo_2e_int_eri(test_file2)
assert trexio.read_mo_2e_int_eri_size(test_file2)==num_integrals
assert trexio.has_ao_2e_int_eri(test_file2)
assert trexio.read_ao_2e_int_eri_size(test_file2)==num_integrals
# read sparse arrays on mo_2e_int_eri integrals
# read sparse arrays on ao_2e_int_eri integrals
buf_size = 60
offset_file = 0
# read full buf_size (i.e. the one that does not reach EOF)
indices_sparse_np, value_sparse_np, read_buf_size, eof = trexio.read_mo_2e_int_eri(test_file2, offset_file, buf_size)
indices_sparse_np, value_sparse_np, read_buf_size, eof = trexio.read_ao_2e_int_eri(test_file2, offset_file, buf_size)
print(f'First complete sparse read size: {read_buf_size}')
#print(indices_sparse_np)
assert not eof
@ -271,7 +285,7 @@ assert indices_sparse_np[read_buf_size-1][3]==read_buf_size*4-1
offset_file += buf_size
# read incomplete buf_size (i.e. the one that does reach EOF)
indices_sparse_np, value_sparse_np, read_buf_size, eof2 = trexio.read_mo_2e_int_eri(test_file2, offset_file, buf_size)
indices_sparse_np, value_sparse_np, read_buf_size, eof2 = trexio.read_ao_2e_int_eri(test_file2, offset_file, buf_size)
print(f'Second incomplete sparse read size: {read_buf_size}')
#print(indices_sparse_np)
assert eof2
@ -279,6 +293,21 @@ assert read_buf_size==(num_integrals - buf_size)
assert indices_sparse_np[0][0]==offset_file*4
assert indices_sparse_np[read_buf_size-1][3]==(offset_file+read_buf_size)*4-1
# read number of determinants already present in the file
assert trexio.has_determinant_list(test_file2)
assert trexio.read_determinant_num(test_file2)==num_dets
# read sparse arrays on ao_2e_int_eri integrals
buf_size = 20
offset_file = 0
# read full buf_size (i.e. the one that does not reach EOF)
dets_np, read_buf_size, eof = trexio.read_determinant_list(test_file2, offset_file, buf_size)
print(f'First complete read of determinant list: {read_buf_size}')
#print(indices_sparse_np)
assert not eof
assert read_buf_size==buf_size
assert dets_np[0][0]==0
assert dets_np[read_buf_size-1][int_num-1]==read_buf_size*int_num-1
# read array of nuclear labels
rlabels_2d = trexio.read_nucleus_label(test_file2, dim=nucleus_num)