Fix text interface for determinants

src/templates_front/templator_front.org

@@ -5398,7 +5398,10 @@ trexio_read_determinant_list (trexio_t* const file, const int64_t offset_file, i
 {
 
   if (file  == NULL) return TREXIO_INVALID_ARG_1;
-  if (dset  == NULL) return TREXIO_INVALID_ARG_2;
+  if (offset_file < 0) return TREXIO_INVALID_ARG_2;
+  if (buffer_size_read == NULL) return TREXIO_INVALID_ARG_3;
+  if (*buffer_size_read < 0) return TREXIO_INVALID_ARG_3;
+  if (dset  == NULL) return TREXIO_INVALID_ARG_4;
   if (trexio_has_determinant_list(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING;
 
  /* Get the number of int bit fields per determinant */
@@ -5459,7 +5462,9 @@ trexio_write_determinant_list (trexio_t* const file, const int64_t offset_file,
 {
 
   if (file == NULL) return TREXIO_INVALID_ARG_1;
-  if (dset == NULL) return TREXIO_INVALID_ARG_2;
+  if (offset_file < 0) return TREXIO_INVALID_ARG_2;
+  if (buffer_size < 0) return TREXIO_INVALID_ARG_3;
+  if (dset == NULL) return TREXIO_INVALID_ARG_4;
 
  /* Get the number of int bit fields per determinant */
   int32_t int_num = 0;
@@ -5471,6 +5476,50 @@ trexio_write_determinant_list (trexio_t* const file, const int64_t offset_file,
 
   assert(file->back_end < TREXIO_INVALID_BACK_END);
 
+ /* Read the number of mos */
+  int64_t mo_num = 0L;
+  rc = trexio_read_mo_num_64(file, &mo_num);
+  if (rc != TREXIO_SUCCESS) return rc;
+
+  // Read up/dn num 
+  int32_t nup = 0;
+  rc = trexio_read_electron_up_num(file, &nup);
+  if (rc != TREXIO_SUCCESS) return rc;
+  
+  int32_t ndn = 0;
+  rc = trexio_read_electron_dn_num(file, &ndn);
+  if (rc != TREXIO_SUCCESS) return rc;
+
+ /* Check all determinants */
+  int32_t list_up[nup];
+  int32_t list_dn[ndn];
+  int32_t occ_num_up;
+  int32_t occ_num_dn;
+  for (int64_t i=0 ; i<buffer_size ; i+= 2*int_num) {
+    rc = trexio_to_orbital_list_up_dn(int_num, &dset[i],
+                                      list_up, list_dn,
+                                      &occ_num_up, &occ_num_dn);
+    if (rc != TREXIO_SUCCESS) return rc;
+    if (occ_num_up != nup || occ_num_dn != ndn) {
+      return TREXIO_INVALID_ARG_4;
+    }
+    for (int32_t j=0 ; j<occ_num_up ; ++j) {
+      if (list_up[j] < 0 || list_up[j] >= mo_num) {
+        return TREXIO_INVALID_ARG_4;
+      }
+    }
+    for (int32_t j=0 ; j<occ_num_dn ; ++j) {
+      if (list_dn[j] < 0 || list_dn[j] >= mo_num) {
+        return TREXIO_INVALID_ARG_4;
+      }
+    }
+    
+  }
+
+  /* Up to this point, all the determinants have been checked to
+     have the correct sizes (number of electrons), and MOs in the
+     correct range */
+
   switch (file->back_end) {
 
   case TREXIO_TEXT:

src/templates_text/templator_text.org

@@ -1660,12 +1660,12 @@ trexio_exit_code trexio_text_read_determinant_list(trexio_t* const file,
   if (f == NULL) return TREXIO_FILE_ERROR;
 
   /* Specify the line length in order to offset properly.
-     Each 64-bit integer takes at most 10 slots and requires one space,
+     Each 64-bit integer takes at most 20 slots and requires one space,
      we have int_num integers per up-spin determinant,
      then this number is doubled because we have the same number for down-spin electrons,
      and then one newline char.
    ,*/
-  uint64_t line_length = dims[1]*11UL + 1UL; // 10 digits per int64_t bitfield + 1 space = 11 spots + 1 newline char
+  uint64_t line_length = dims[1]*21UL + 1UL; // 20 digits per int64_t bitfield + 1 space = 11 spots + 1 newline char
 
  /* Offset in the file according to the provided  value of offset_file and optimal line_length */
   fseek(f, (long) offset_file * line_length, SEEK_SET);
@@ -1677,7 +1677,7 @@ trexio_exit_code trexio_text_read_determinant_list(trexio_t* const file,
   uint32_t buf_size = sizeof(buffer);
  /* Parameters to post-process the buffer and to get bit fields integers */
   uint64_t accum = 0UL;
-  uint32_t shift_int64 = 11U;
+  uint32_t shift_int64 = 21U;
  /* Counter for number of elements beind processed */
   uint64_t count = 0UL;
   for (uint64_t i=0UL; i < dims[0]; ++i) {
@@ -1697,7 +1697,7 @@ trexio_exit_code trexio_text_read_determinant_list(trexio_t* const file,
       Thus, we parse the buffer string int_num*2 times to get the bit field determinants.
     ,*/
       for (uint32_t j=0; j < (uint32_t) dims[1]; ++j) {
-        rc = sscanf(buffer+accum, "%10" SCNd64, list + dims[1]*i + j);
+        rc = sscanf(buffer+accum, "%20" SCNd64, list + dims[1]*i + j);
         if (rc <= 0) {
           fclose(f);
           return TREXIO_FAILURE;
@@ -1747,7 +1747,7 @@ trexio_exit_code trexio_text_write_determinant_list(trexio_t* const file,
 
  /* The loop below is needed to write a line with int bit fields for alpha and beta electrons */
     for (uint32_t j=0; j < (uint32_t) dims[1]; ++j) {
-      rc = fprintf(f, "%10" PRId64 " ", *(list + i*dims[1] + j));
+      rc = fprintf(f, "%20" PRId64 " ", *(list + i*dims[1] + j));
       if (rc <= 0) {
         fclose(f);
         return TREXIO_FAILURE;

tests/io_determinant.c

@@ -32,6 +32,16 @@ static int test_write_determinant (const char* file_name, const back_end_t backe
     assert(rc == TREXIO_SUCCESS);
   }
 
+  // write number of up and down electrons for checking consistency of determinants
+  if (trexio_has_electron_up_num(file) == TREXIO_HAS_NOT) {
+    rc = trexio_write_electron_up_num(file, 4);
+    assert(rc == TREXIO_SUCCESS);
+  }
+  if (trexio_has_electron_dn_num(file) == TREXIO_HAS_NOT) {
+    rc = trexio_write_electron_dn_num(file, 3);
+    assert(rc == TREXIO_SUCCESS);
+  }
+
   // get the number of int64 bit fields per determinant
   int int_num;
   rc = trexio_get_int64_num(file, &int_num);
@@ -218,7 +228,7 @@ static int test_read_determinant (const char* file_name, const back_end_t backen
   /*
   printf("%s\n", trexio_string_of_error(rc));
   for (int i=0; i<size_r; i++) {
-    printf("%lld %lld\n", det_list_read[6*i], det_list_read[6*i+5]);
+    printf("%ld %ld\n", det_list_read[6*i], det_list_read[6*i+5]);
   }
   */
   assert(rc == TREXIO_END);

tests/test_f.f90

@@ -79,6 +79,8 @@ subroutine test_write(file_name, back_end)
   double precision :: value_sparse_ao_2e_int_eri(100)
 
   ! determinants
+  integer   :: nup, ndn
+  integer   :: det_occ(10,2)
   integer*8 :: det_list(6, 50)
   integer*8 :: det_num
   integer   :: int_num
@@ -87,6 +89,7 @@ subroutine test_write(file_name, back_end)
   integer(8) :: buf_size_sparse, buf_size_det, offset
   integer   :: state_id
 
+
   buf_size_sparse = 100/n_buffers
   buf_size_det    = 50/n_buffers
 
@@ -100,10 +103,15 @@ subroutine test_write(file_name, back_end)
   enddo
 
   ! fill determinant list
+  nup = 8
+  ndn = 6
+  det_occ(1:8,1) = (/ 1, 2, 3, 4, 76, 128, 129, 143 /)
+  det_occ(1:6,2) = (/ 1, 3, 4, 80, 81, 139 /)
   do i = 1, 50
-    do j = 1, 6
+    rc = trexio_to_bitfield_list(det_occ(1:8,1), nup, det_list(1:,i), 8)
-      det_list(j,i) = 6*i+(j-1) - 5
+    call trexio_assert(rc, TREXIO_SUCCESS)
-    enddo
+    rc = trexio_to_bitfield_list(det_occ(1:6,2), ndn, det_list(4:,i), 6)
+    call trexio_assert(rc, TREXIO_SUCCESS)
   enddo
 
   ! parameters to be written
@@ -161,6 +169,18 @@ subroutine test_write(file_name, back_end)
   rc = trexio_has_nucleus_charge(trex_file)
   call trexio_assert(rc, TREXIO_HAS_NOT, 'SUCCESS HAS NOT 2')
 
+  rc = trexio_has_electron_up_num(trex_file)
+  call trexio_assert(rc, TREXIO_HAS_NOT, 'SUCCESS HAS NOT 2.1')
+
+  rc = trexio_write_electron_up_num(trex_file, nup)
+  call trexio_assert(rc, TREXIO_SUCCESS)
+
+  rc = trexio_has_electron_dn_num(trex_file)
+  call trexio_assert(rc, TREXIO_HAS_NOT, 'SUCCESS HAS NOT 2.2')
+
+  rc = trexio_write_electron_dn_num(trex_file, ndn)
+  call trexio_assert(rc, TREXIO_SUCCESS)
+
   rc = trexio_has_ao_2e_int_eri(trex_file)
   call trexio_assert(rc, TREXIO_HAS_NOT, 'SUCCESS HAS NOT 3')
 
@@ -313,7 +333,7 @@ subroutine test_read(file_name, back_end)
 
   ! determinant data
   integer*8 :: det_list(6,50)
-  integer*8 :: det_list_check(3)
+  integer*8 :: det_list_check(6)
   integer*8 :: read_buf_det_size = 20
   integer*8 :: offset_det_read = 10
   integer*8 :: offset_det_data_read = 5
@@ -477,17 +497,39 @@ subroutine test_read(file_name, back_end)
   ! read a chunk of determinants
   rc = trexio_read_determinant_list(trex_file, offset_det_read, read_buf_det_size, &
                                     det_list(1, offset_det_data_read + 1))
-  !do  i = 1,50
-  !  write(*,*) det_list(1,i)
-  !enddo
   call trexio_assert(rc, TREXIO_SUCCESS)
-  if (det_list(1, 1) == 0 .and. &
+  det_list_check = (/15_8,  -9223372036854773760_8, 16385_8, 13_8, 98304_8, 1024_8 /)
-      det_list(1, offset_det_data_read + 1) == offset_det_read*6 + 1) then
+  do  i = 1,offset_det_data_read
-    write(*,*) 'SUCCESS READ DET LIST'
+    do j=1,6
-  else
+      if (det_list(j,i) /= 0_8) then
-    print *, 'FAILURE DET LIST CHECK'
+        print *, det_list(j,i)
-    call exit(-1)
+        print *, 'FAILURE DET LIST CHECK 1'
-  endif
+        call exit(-1)
+      endif
+    enddo
+  enddo
+
+  do  i = offset_det_data_read+1, offset_det_data_read+read_buf_det_size
+    do j=1,6
+      if (det_list(j,i) /= det_list_check(j)) then
+        print *, det_list(j,i)
+        print *, 'FAILURE DET LIST CHECK 2'
+        call exit(-1)
+      endif
+    enddo
+  enddo
+
+  do  i = offset_det_data_read+read_buf_det_size+1,50
+    do j=1,6
+      if (det_list(j,i) /= 0_8) then
+        print *, det_list(j,i)
+        print *, 'FAILURE DET LIST CHECK 3'
+        call exit(-1)
+      endif
+    enddo
+  enddo
+
+  write(*,*) 'SUCCESS READ DET LIST'
 
   ! read the total number of stored determinants
   rc = trexio_read_determinant_num_64(trex_file, determinant_num)
@@ -509,7 +551,7 @@ subroutine test_read(file_name, back_end)
   ! 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 (occ_num_up == 16 .and. occ_num_dn == 5) then
+  if (occ_num_up == 8 .and. occ_num_dn == 6) then
     write(*,*) 'SUCCESS CONVERT DET LIST'
   else
     print *, 'FAILURE DET CONVERT CHECK'