Add tests for to_bitfield_list conversion

python/test/benzene_data.py

@@ -43,4 +43,7 @@ dets      = [i for i in range(det_num * int64_num * 2)]
 coeffs    = [float(i/det_num)   for i in range(det_num)]
 coeffs_s2 = [float(i*2/det_num) for i in range(det_num)]
 
-det_test  = [1, 2, 3, 2, 1, 3]
+det_test  = [1, 2, 3, 2, 1, 3]
+
+orb_up_test = [0, 65, 128, 129]
+orb_dn_test = [1, 64, 128, 129]

python/test/test_api.py

@@ -39,6 +39,17 @@ def test_orbital_list():
     assert orb_list_dn[0] == 1
 
 
+def test_bitfield_list():
+    """Convert lists of occupied up- and down-spin orbitals into determinants."""
+    # convert det_test list into a numpy array for .all() assertion to work
+    det_test_np = np.array(det_test, dtype=np.int64)
+
+    det_list_up = trexio.to_bitfield_list(int64_num, orb_up_test)
+    assert (det_list_up == det_test_np[:int64_num]).all()
+    det_list_dn = trexio.to_bitfield_list(int64_num, orb_dn_test)
+    assert (det_list_dn == det_test_np[int64_num:]).all()
+
+
 class TestIO:
     """Unit tests for writing/reading different blocks of the TREXIO file."""
 

tests/io_determinant_hdf5.c

@@ -307,6 +307,14 @@ static int test_read_determinant (const char* file_name, const back_end_t backen
   printf("\n");
   */
 
+  // check conversion of one orbital list into the bitfield determinant representation
+  int64_t* det_list_check = (int64_t*) calloc(int_num, sizeof(int64_t));
+
+  rc = trexio_to_bitfield_list (orb_list_up, occ_num_up, det_list_check, int_num);
+  assert (rc == TREXIO_SUCCESS);
+  for (int i=0; i<int_num; i++) {
+    assert (det_list_check[i] == det_list_read[2*int_num*5+i]);
+  }
 
   // close current session
   rc = trexio_close(file);
@@ -316,6 +324,7 @@ static int test_read_determinant (const char* file_name, const back_end_t backen
   free(det_list_read);
   free(det_coef_read);
   free(det_coef_s2_read);
+  free(det_list_check);
   free(orb_list_up);
   free(orb_list_dn);
 

tests/io_determinant_text.c

@@ -307,6 +307,14 @@ static int test_read_determinant (const char* file_name, const back_end_t backen
   printf("\n");
   */
 
+  // check conversion of one orbital list into the bitfield determinant representation
+  int64_t* det_list_check = (int64_t*) calloc(int_num, sizeof(int64_t));
+
+  rc = trexio_to_bitfield_list (orb_list_up, occ_num_up, det_list_check, int_num);
+  assert (rc == TREXIO_SUCCESS);
+  for (int i=0; i<int_num; i++) {
+    assert (det_list_check[i] == det_list_read[2*int_num*5+i]);
+  }
 
   // close current session
   rc = trexio_close(file);
@@ -316,6 +324,7 @@ static int test_read_determinant (const char* file_name, const back_end_t backen
   free(det_list_read);
   free(det_coef_read);
   free(det_coef_s2_read);
+  free(det_list_check);
   free(orb_list_up);
   free(orb_list_dn);
 

tests/test_f.f90

@@ -6,11 +6,11 @@ program test_trexio
   integer :: rc
   logical :: have_hdf5
 
-  print *      , "============================================"
+  print'(a)'   , "============================================"
   print'(a,a)' , "         TREXIO VERSION STRING : ", TREXIO_PACKAGE_VERSION
   print'(a,i3)', "         TREXIO MAJOR VERSION  : ", TREXIO_VERSION_MAJOR
   print'(a,i3)', "         TREXIO MINOR VERSION  : ", TREXIO_VERSION_MINOR
-  print *      , "============================================"
+  print'(a)'   , "============================================"
 
   rc = trexio_info()
 
@@ -288,6 +288,7 @@ subroutine test_read(file_name, back_end)
 
   ! determinant data
   integer*8 :: det_list(6,50)
+  integer*8 :: det_list_check(3)
   integer*8 :: read_buf_det_size = 20
   integer*8 :: offset_det_read = 10
   integer*8 :: offset_det_data_read = 5
@@ -479,6 +480,26 @@ subroutine test_read(file_name, back_end)
     call exit(-1)
   endif
 
+  ! convert one orbital list into a bitfield determinant representation
+  rc = trexio_to_bitfield_list(orb_list_up, occ_num_up, det_list_check, 3)
+  !write(*,*) occ_num_up, occ_num_dn
+  ! Print occupied orbitals for an up-spin component of a given determinant
+  !write(*,*) orb_list_up(1:occ_num_up)
+  ! Print integers representanting a given determinant fully (up- and down-spin components)
+  !write(*,*) det_list(1:3, offset_det_data_read+1)
+  !write(*,*) det_list_check(1:3)
+  ! Print binary representation of the first integer bit field of a given determinant
+  !write(*,'(B64.64)') det_list(1, offset_det_data_read+1)
+  call trexio_assert(rc, TREXIO_SUCCESS)
+  if (det_list_check(1) == det_list(1, offset_det_data_read+1) .and. &
+      det_list_check(2) == det_list(2, offset_det_data_read+1) .and. &
+      det_list_check(3) == det_list(3, offset_det_data_read+1)) then
+    write(*,*) 'SUCCESS CONVERT ORB LIST'
+  else
+    print *, 'FAILURE ORB CONVERT CHECK'
+    call exit(-1)
+  endif
+
   rc = trexio_read_mo_num(trex_file, mo_num)
   call trexio_assert(rc, TREXIO_SUCCESS)