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implement shift of sparse indices to be one-based in Fortran

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This commit is contained in:
q-posev 2021-12-10 11:34:37 +01:00
parent 02a1350893
commit 7afb53be49
2 changed files with 54 additions and 18 deletions
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56
src/templates_front/templator_front.org
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@ -2446,20 +2446,21 @@ trexio_read_$group_dset$(trexio_t* const file,
rc = trexio_read_$group_dset$_size(file, &size_max);
if (rc != TREXIO_SUCCESS) return rc;
/* Cannot read more data points than there is already in the file */
// TODO: YOU CAN AND WILL REACH EOF SO NO PROBLEM
if (buffer_size > size_max) return TREXIO_INVALID_ARG_3;
switch (file->back_end) {
case TREXIO_TEXT:
return trexio_text_read_$group_dset$(file, offset_file, buffer_size, size_max, index_sparse, value_sparse);
rc = trexio_text_read_$group_dset$(file, offset_file, buffer_size, size_max, index_sparse, value_sparse);
break;
case TREXIO_HDF5:
#ifdef HAVE_HDF5
return trexio_hdf5_read_$group_dset$(file, offset_file, buffer_size, size_max, index_sparse, value_sparse);
rc = trexio_hdf5_read_$group_dset$(file, offset_file, buffer_size, size_max, index_sparse, value_sparse);
break;
#else
return TREXIO_BACK_END_MISSING;
rc = TREXIO_BACK_END_MISSING;
#endif
/*
case TREXIO_JSON:
@ -2467,8 +2468,24 @@ trexio_read_$group_dset$(trexio_t* const file,
break;
,*/
default:
return TREXIO_FAILURE; /* Impossible case */
rc = TREXIO_FAILURE; /* Impossible case */
}
if (rc != TREXIO_SUCCESS) return rc;
// shift indices to be one-based if Fortran API is used
// TODO :
// THIS WILL SHIFT ALL INDICES, HOWEVER IF EOF IS ENCOUNTERED THIS IS NOT DESIRABLE
// WE CAN MODIFY BY ADDRESS AND INT VALUE INDICATING THE NUMBER OF INTEGRALS READ BEFORE EOF
// AND ONLY SHIFT THEM !
if (file->one_based) {
uint64_t index_size = 4L*buffer_size;
for (uint64_t i=0; i<index_size; ++i){
index_sparse[i] += 1;
}
}
return TREXIO_SUCCESS;
}
#+end_src
@ -2530,27 +2547,46 @@ trexio_write_$group_dset$(trexio_t* const file,
if (rc != TREXIO_SUCCESS && rc != TREXIO_DSET_MISSING) return rc;
if (rc == TREXIO_DSET_MISSING) size_max = 0L;
int32_t* index_sparse_p = (int32_t*) index_sparse;
// shift indices to be zero-based if Fortran API is used
if (file->one_based) {
uint64_t index_size = 4L*buffer_size;
index_sparse_p = CALLOC(index_size, int32_t);
if (index_sparse_p == NULL) return TREXIO_ALLOCATION_FAILED;
for (uint64_t i=0; i<index_size; ++i){
index_sparse_p[i] = index_sparse[i] - 1;
}
}
switch (file->back_end) {
case TREXIO_TEXT:
return trexio_text_write_$group_dset$(file, offset_file, buffer_size, size_max, index_sparse, value_sparse);
rc = trexio_text_write_$group_dset$(file, offset_file, buffer_size, size_max, index_sparse_p, value_sparse);
break;
case TREXIO_HDF5:
#ifdef HAVE_HDF5
return trexio_hdf5_write_$group_dset$(file, offset_file, buffer_size, size_max, index_sparse, value_sparse);
rc = trexio_hdf5_write_$group_dset$(file, offset_file, buffer_size, size_max, index_sparse_p, value_sparse);
break;
#else
return TREXIO_BACK_END_MISSING;
rc = TREXIO_BACK_END_MISSING;
#endif
/*
case TREXIO_JSON:
return trexio_json_write_$group_dset$(...);
rc = trexio_json_write_$group_dset$(...);
break;
*/
,*/
default:
return TREXIO_FAILURE; /* Impossible case */
rc = TREXIO_FAILURE; /* Impossible case */
}
// free the memory allocated to shift indices to be zero-based
if (file->one_based) FREE(index_sparse_p);
return rc;
}
#+end_src

6
tests/test_f.f90
View File

@ -125,8 +125,8 @@ subroutine test_write(file_name, back_end)
call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS WRITE COORD')
rc = trexio_write_nucleus_label(trex_file, label, 5)
call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS WRITE LABEL')
deallocate(label)
call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS WRITE LABEL')
rc = trexio_write_nucleus_point_group(trex_file, sym_str, 32)
deallocate(sym_str)
@ -139,7 +139,7 @@ subroutine test_write(file_name, back_end)
call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS WRITE INDEX')
offset = 0
do i = 1, n_buffers
do i = 1,n_buffers
rc = trexio_write_mo_2e_int_eri(trex_file, offset, buf_size, &
index_sparse_mo_2e_int_eri(1,offset+1), &
value_sparse_mo_2e_int_eri(offset+1))
@ -287,7 +287,7 @@ subroutine test_read(file_name, back_end)
if (size_toread == 100) then
write(*,*) 'SUCCESS READ SPARSE SIZE'
else
print *, 'FAILURE SPARSE DATA CHECK'
print *, 'FAILURE SPARSE SIZE CHECK'
call exit(-1)
endif