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Add tests for to_orbital_list_up_dn functions

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This commit is contained in:
q-posev 2022-04-22 13:18:29 +02:00
parent 32cb2255c4
commit 109f3ea41f
4 changed files with 129 additions and 25 deletions
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14
python/test/test_api.py
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@ -308,7 +308,7 @@ assert indices_sparse_np[read_buf_size-1][3]==(offset_file+read_buf_size)*4-1
assert trexio.has_determinant_list(test_file2) assert trexio.has_determinant_list(test_file2)
assert trexio.read_determinant_num(test_file2)==num_dets assert trexio.read_determinant_num(test_file2)==num_dets
# read sparse arrays on ao_2e_int_eri integrals # read determinants (list of ints and float coefficients)
buf_size = 20 buf_size = 20
offset_file = 0 offset_file = 0
# read full buf_size (i.e. the one that does not reach EOF) # read full buf_size (i.e. the one that does not reach EOF)
@ -326,6 +326,18 @@ print(f'First complete read of determinant coefficients: {read_buf_size}')
assert not eof assert not eof
assert read_buf_size==buf_size assert read_buf_size==buf_size
# convert one determinant into a list of orbitals
dets_tmp = dets_np[read_buf_size-1][:]
#print(dets_tmp)
# divide by 2 because in this test int_num is the total number of integers (i.e. up-spin + down_spin)
orb_list_up, orb_list_dn = trexio.to_orbital_list_up_dn(int(int_num/2), dets_tmp)
assert(orb_list_up[0] == 2)
assert(orb_list_dn[0] == 1)
#print(orb_list_up)
#print(orb_list_dn)
# read array of nuclear labels # read array of nuclear labels
rlabels_2d = trexio.read_nucleus_label(test_file2, dim=nucleus_num) rlabels_2d = trexio.read_nucleus_label(test_file2, dim=nucleus_num)
print(rlabels_2d) print(rlabels_2d)

52
tests/io_determinant_hdf5.c
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@ -10,6 +10,7 @@
#define SIZE 100 #define SIZE 100
#define N_CHUNKS 5 #define N_CHUNKS 5
#define STATE_TEST 2 #define STATE_TEST 2
#define MO_NUM 150
static int test_write_determinant (const char* file_name, const back_end_t backend, const int64_t offset) { static int test_write_determinant (const char* file_name, const back_end_t backend, const int64_t offset) {
@ -29,7 +30,7 @@ static int test_write_determinant (const char* file_name, const back_end_t backe
int64_t* det_list; int64_t* det_list;
double* det_coef; double* det_coef;
int mo_num = 150; int mo_num = MO_NUM;
det_list = (int64_t*) calloc(2*3*SIZE, sizeof(int64_t)); det_list = (int64_t*) calloc(2*3*SIZE, sizeof(int64_t));
det_coef = (double*) calloc(SIZE, sizeof(double)); det_coef = (double*) calloc(SIZE, sizeof(double));
@ -167,14 +168,23 @@ static int test_read_determinant (const char* file_name, const back_end_t backen
assert (file != NULL); assert (file != NULL);
assert (rc == TREXIO_SUCCESS); assert (rc == TREXIO_SUCCESS);
// define arrays to read into // compute how many integer bit fields is needed per determinant (for a given spin)
int64_t mo_num;
rc = trexio_read_mo_num_64(file, &mo_num);
assert (rc == TREXIO_SUCCESS);
assert (mo_num == MO_NUM);
int int_num = (mo_num - 1)/64 + 1;
assert (int_num == 3);
// define arrays to read into
int64_t* det_list_read; int64_t* det_list_read;
double* det_coef_read; double* det_coef_read;
double* det_coef_s2_read; double* det_coef_s2_read;
double check_diff; double check_diff;
uint64_t size_r = 40L; uint64_t size_r = 40L;
det_list_read = (int64_t*) calloc(2*3*size_r,sizeof(int64_t)); det_list_read = (int64_t*) calloc(2*int_num*size_r,sizeof(int64_t));
det_coef_read = (double*) calloc(size_r,sizeof(double)); det_coef_read = (double*) calloc(size_r,sizeof(double));
det_coef_s2_read = (double*) calloc(size_r,sizeof(double)); det_coef_s2_read = (double*) calloc(size_r,sizeof(double));
@ -189,11 +199,11 @@ static int test_read_determinant (const char* file_name, const back_end_t backen
if (offset != 0L) offset_file_read += offset; if (offset != 0L) offset_file_read += offset;
// read one chunk using the aforementioned parameters // read one chunk using the aforementioned parameters
rc = trexio_read_determinant_list(file, offset_file_read, &chunk_read, &det_list_read[6*offset_data_read]); rc = trexio_read_determinant_list(file, offset_file_read, &chunk_read, &det_list_read[2*int_num*offset_data_read]);
assert(rc == TREXIO_SUCCESS); assert(rc == TREXIO_SUCCESS);
assert(chunk_read == read_size_check); assert(chunk_read == read_size_check);
assert(det_list_read[0] == 0); assert(det_list_read[0] == 0);
assert(det_list_read[6*offset_data_read] == 6 * (int64_t) (offset_file_read-offset)); assert(det_list_read[2*int_num*offset_data_read] == 2 * int_num * (int64_t) (offset_file_read-offset));
rc = trexio_read_determinant_coefficient(file, offset_file_read, &chunk_read, &det_coef_read[offset_data_read]); rc = trexio_read_determinant_coefficient(file, offset_file_read, &chunk_read, &det_coef_read[offset_data_read]);
assert(rc == TREXIO_SUCCESS); assert(rc == TREXIO_SUCCESS);
@ -229,7 +239,7 @@ static int test_read_determinant (const char* file_name, const back_end_t backen
chunk_read = read_size_check; chunk_read = read_size_check;
// read one chunk that will reach EOF and return TREXIO_END code // read one chunk that will reach EOF and return TREXIO_END code
rc = trexio_read_determinant_list(file, offset_file_read, &chunk_read, &det_list_read[6*offset_data_read]); rc = trexio_read_determinant_list(file, offset_file_read, &chunk_read, &det_list_read[2*int_num*offset_data_read]);
/* /*
printf("%s\n", trexio_string_of_error(rc)); printf("%s\n", trexio_string_of_error(rc));
for (int i=0; i<size_r; i++) { for (int i=0; i<size_r; i++) {
@ -238,8 +248,8 @@ static int test_read_determinant (const char* file_name, const back_end_t backen
*/ */
assert(rc == TREXIO_END); assert(rc == TREXIO_END);
assert(chunk_read == eof_read_size_check); assert(chunk_read == eof_read_size_check);
assert(det_list_read[6*size_r-1] == 0); assert(det_list_read[2*int_num*size_r-1] == 0);
assert(det_list_read[6*offset_data_read] == 6 * (int64_t) (offset_file_read-offset)); assert(det_list_read[2*int_num*offset_data_read] == 2 * int_num * (int64_t) (offset_file_read-offset));
chunk_read = read_size_check; chunk_read = read_size_check;
rc = trexio_read_determinant_coefficient(file, offset_file_read, &chunk_read, &det_coef_read[offset_data_read]); rc = trexio_read_determinant_coefficient(file, offset_file_read, &chunk_read, &det_coef_read[offset_data_read]);
@ -265,6 +275,30 @@ static int test_read_determinant (const char* file_name, const back_end_t backen
assert(rc == TREXIO_SUCCESS); assert(rc == TREXIO_SUCCESS);
assert(det_num == size_check); assert(det_num == size_check);
// check conversion of determinants into orbital lists
int64_t size_list = NORB_PER_INT * int_num;
int32_t* orb_list_up = (int32_t*) calloc(size_list, sizeof(int32_t));
int32_t* orb_list_dn = (int32_t*) calloc(size_list, sizeof(int32_t));
int32_t occ_num_up, occ_num_dn;
rc = trexio_to_orbital_list_up_dn (int_num, &det_list_read[2*int_num*5], orb_list_up, orb_list_dn, &occ_num_up, &occ_num_dn);
assert (rc == TREXIO_SUCCESS);
assert (occ_num_up == 14);
assert (occ_num_dn == 17);
/* // DEBUG printing
printf("occ_num_up : %d ; occ_num_dn : %d \n", occ_num_up, occ_num_dn);
for (int i=0; i<occ_num_up; i++) {
printf("%d ", orb_list_up[i]);
}
printf("| ");
for (int i=0; i<occ_num_dn; i++) {
printf("%d ", orb_list_dn[i]);
}
printf("\n");
*/
// close current session // close current session
rc = trexio_close(file); rc = trexio_close(file);
assert (rc == TREXIO_SUCCESS); assert (rc == TREXIO_SUCCESS);
@ -273,6 +307,8 @@ static int test_read_determinant (const char* file_name, const back_end_t backen
free(det_list_read); free(det_list_read);
free(det_coef_read); free(det_coef_read);
free(det_coef_s2_read); free(det_coef_s2_read);
free(orb_list_up);
free(orb_list_dn);
/*================= END OF TEST ==================*/ /*================= END OF TEST ==================*/

52
tests/io_determinant_text.c
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@ -10,6 +10,7 @@
#define SIZE 100 #define SIZE 100
#define N_CHUNKS 5 #define N_CHUNKS 5
#define STATE_TEST 2 #define STATE_TEST 2
#define MO_NUM 150
static int test_write_determinant (const char* file_name, const back_end_t backend, const int64_t offset) { static int test_write_determinant (const char* file_name, const back_end_t backend, const int64_t offset) {
@ -29,7 +30,7 @@ static int test_write_determinant (const char* file_name, const back_end_t backe
int64_t* det_list; int64_t* det_list;
double* det_coef; double* det_coef;
int mo_num = 150; int mo_num = MO_NUM;
det_list = (int64_t*) calloc(2*3*SIZE, sizeof(int64_t)); det_list = (int64_t*) calloc(2*3*SIZE, sizeof(int64_t));
det_coef = (double*) calloc(SIZE, sizeof(double)); det_coef = (double*) calloc(SIZE, sizeof(double));
@ -167,14 +168,23 @@ static int test_read_determinant (const char* file_name, const back_end_t backen
assert (file != NULL); assert (file != NULL);
assert (rc == TREXIO_SUCCESS); assert (rc == TREXIO_SUCCESS);
// define arrays to read into // compute how many integer bit fields is needed per determinant (for a given spin)
int64_t mo_num;
rc = trexio_read_mo_num_64(file, &mo_num);
assert (rc == TREXIO_SUCCESS);
assert (mo_num == MO_NUM);
int int_num = (mo_num - 1)/64 + 1;
assert (int_num == 3);
// define arrays to read into
int64_t* det_list_read; int64_t* det_list_read;
double* det_coef_read; double* det_coef_read;
double* det_coef_s2_read; double* det_coef_s2_read;
double check_diff; double check_diff;
uint64_t size_r = 40L; uint64_t size_r = 40L;
det_list_read = (int64_t*) calloc(2*3*size_r,sizeof(int64_t)); det_list_read = (int64_t*) calloc(2*int_num*size_r,sizeof(int64_t));
det_coef_read = (double*) calloc(size_r,sizeof(double)); det_coef_read = (double*) calloc(size_r,sizeof(double));
det_coef_s2_read = (double*) calloc(size_r,sizeof(double)); det_coef_s2_read = (double*) calloc(size_r,sizeof(double));
@ -189,11 +199,11 @@ static int test_read_determinant (const char* file_name, const back_end_t backen
if (offset != 0L) offset_file_read += offset; if (offset != 0L) offset_file_read += offset;
// read one chunk using the aforementioned parameters // read one chunk using the aforementioned parameters
rc = trexio_read_determinant_list(file, offset_file_read, &chunk_read, &det_list_read[6*offset_data_read]); rc = trexio_read_determinant_list(file, offset_file_read, &chunk_read, &det_list_read[2*int_num*offset_data_read]);
assert(rc == TREXIO_SUCCESS); assert(rc == TREXIO_SUCCESS);
assert(chunk_read == read_size_check); assert(chunk_read == read_size_check);
assert(det_list_read[0] == 0); assert(det_list_read[0] == 0);
assert(det_list_read[6*offset_data_read] == 6 * (int64_t) (offset_file_read-offset)); assert(det_list_read[2*int_num*offset_data_read] == 2 * int_num * (int64_t) (offset_file_read-offset));
rc = trexio_read_determinant_coefficient(file, offset_file_read, &chunk_read, &det_coef_read[offset_data_read]); rc = trexio_read_determinant_coefficient(file, offset_file_read, &chunk_read, &det_coef_read[offset_data_read]);
assert(rc == TREXIO_SUCCESS); assert(rc == TREXIO_SUCCESS);
@ -229,7 +239,7 @@ static int test_read_determinant (const char* file_name, const back_end_t backen
chunk_read = read_size_check; chunk_read = read_size_check;
// read one chunk that will reach EOF and return TREXIO_END code // read one chunk that will reach EOF and return TREXIO_END code
rc = trexio_read_determinant_list(file, offset_file_read, &chunk_read, &det_list_read[6*offset_data_read]); rc = trexio_read_determinant_list(file, offset_file_read, &chunk_read, &det_list_read[2*int_num*offset_data_read]);
/* /*
printf("%s\n", trexio_string_of_error(rc)); printf("%s\n", trexio_string_of_error(rc));
for (int i=0; i<size_r; i++) { for (int i=0; i<size_r; i++) {
@ -238,8 +248,8 @@ static int test_read_determinant (const char* file_name, const back_end_t backen
*/ */
assert(rc == TREXIO_END); assert(rc == TREXIO_END);
assert(chunk_read == eof_read_size_check); assert(chunk_read == eof_read_size_check);
assert(det_list_read[6*size_r-1] == 0); assert(det_list_read[2*int_num*size_r-1] == 0);
assert(det_list_read[6*offset_data_read] == 6 * (int64_t) (offset_file_read-offset)); assert(det_list_read[2*int_num*offset_data_read] == 2 * int_num * (int64_t) (offset_file_read-offset));
chunk_read = read_size_check; chunk_read = read_size_check;
rc = trexio_read_determinant_coefficient(file, offset_file_read, &chunk_read, &det_coef_read[offset_data_read]); rc = trexio_read_determinant_coefficient(file, offset_file_read, &chunk_read, &det_coef_read[offset_data_read]);
@ -265,6 +275,30 @@ static int test_read_determinant (const char* file_name, const back_end_t backen
assert(rc == TREXIO_SUCCESS); assert(rc == TREXIO_SUCCESS);
assert(det_num == size_check); assert(det_num == size_check);
// check conversion of determinants into orbital lists
int64_t size_list = NORB_PER_INT * int_num;
int32_t* orb_list_up = (int32_t*) calloc(size_list, sizeof(int32_t));
int32_t* orb_list_dn = (int32_t*) calloc(size_list, sizeof(int32_t));
int32_t occ_num_up, occ_num_dn;
rc = trexio_to_orbital_list_up_dn (int_num, &det_list_read[2*int_num*5], orb_list_up, orb_list_dn, &occ_num_up, &occ_num_dn);
assert (rc == TREXIO_SUCCESS);
assert (occ_num_up == 14);
assert (occ_num_dn == 17);
/* // DEBUG printing
printf("occ_num_up : %d ; occ_num_dn : %d \n", occ_num_up, occ_num_dn);
for (int i=0; i<occ_num_up; i++) {
printf("%d ", orb_list_up[i]);
}
printf("| ");
for (int i=0; i<occ_num_dn; i++) {
printf("%d ", orb_list_dn[i]);
}
printf("\n");
*/
// close current session // close current session
rc = trexio_close(file); rc = trexio_close(file);
assert (rc == TREXIO_SUCCESS); assert (rc == TREXIO_SUCCESS);
@ -273,6 +307,8 @@ static int test_read_determinant (const char* file_name, const back_end_t backen
free(det_list_read); free(det_list_read);
free(det_coef_read); free(det_coef_read);
free(det_coef_s2_read); free(det_coef_s2_read);
free(orb_list_up);
free(orb_list_dn);
/*================= END OF TEST ==================*/ /*================= END OF TEST ==================*/

36
tests/test_f.f90
View File

@ -86,7 +86,7 @@ subroutine test_write(file_name, back_end)
index_sparse_ao_2e_int_eri(4,i) = 4*i+3 - 3 index_sparse_ao_2e_int_eri(4,i) = 4*i+3 - 3
value_sparse_ao_2e_int_eri(i) = 3.14 + float(i) value_sparse_ao_2e_int_eri(i) = 3.14 + float(i)
enddo enddo
! fill determinant list ! fill determinant list
do i = 1, 50 do i = 1, 50
do j = 1, 6 do j = 1, 6
@ -170,7 +170,7 @@ subroutine test_write(file_name, back_end)
rc = trexio_write_ao_num(trex_file, ao_num) rc = trexio_write_ao_num(trex_file, ao_num)
call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS WRITE AO NUM') call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS WRITE AO NUM')
endif endif
! write mo_num which will be used to determine the optimal size of the determinants bit fields ! write mo_num which will be used to determine the optimal size of the determinants bit fields
if (trexio_has_mo_num(trex_file) == TREXIO_HAS_NOT) then if (trexio_has_mo_num(trex_file) == TREXIO_HAS_NOT) then
rc = trexio_write_mo_num(trex_file, mo_num) rc = trexio_write_mo_num(trex_file, mo_num)
call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS WRITE MO NUM') call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS WRITE MO NUM')
@ -256,7 +256,12 @@ subroutine test_read(file_name, back_end)
integer*8 :: read_buf_det_size = 20 integer*8 :: read_buf_det_size = 20
integer*8 :: offset_det_read = 10 integer*8 :: offset_det_read = 10
integer*8 :: offset_det_data_read = 5 integer*8 :: offset_det_data_read = 5
integer*8 :: determinant_num integer*8 :: determinant_num
! orbital lists
integer*4 :: orb_list_up(150)
integer*4 :: orb_list_dn(150)
integer*4 :: occ_num_up, occ_num_dn
character*(128) :: str character*(128) :: str
@ -267,6 +272,8 @@ subroutine test_read(file_name, back_end)
value_sparse_ao_2e_int_eri = 0.0d0 value_sparse_ao_2e_int_eri = 0.0d0
det_list = 0_8 det_list = 0_8
orb_list_up = 0
orb_list_dn = 0
! ================= START OF TEST ===================== ! ! ================= START OF TEST ===================== !
@ -337,8 +344,8 @@ subroutine test_read(file_name, back_end)
rc = trexio_read_ao_2e_int_eri(trex_file, offset_read, read_buf_size, & rc = trexio_read_ao_2e_int_eri(trex_file, offset_read, read_buf_size, &
index_sparse_ao_2e_int_eri(1, offset_data_read + 1), & index_sparse_ao_2e_int_eri(1, offset_data_read + 1), &
value_sparse_ao_2e_int_eri(offset_data_read + 1)) value_sparse_ao_2e_int_eri(offset_data_read + 1))
!do i = 1,20 !do i = 1,20
! write(*,*) index_sparse_ao_2e_int_eri(1,i) ! write(*,*) index_sparse_ao_2e_int_eri(1,i)
!enddo !enddo
@ -355,8 +362,8 @@ subroutine test_read(file_name, back_end)
! attempt to read reaching EOF: should return TREXIO_END and ! attempt to read reaching EOF: should return TREXIO_END and
! NOT increment the existing values in the buffer (only upd with what has been read) ! NOT increment the existing values in the buffer (only upd with what has been read)
rc = trexio_read_ao_2e_int_eri(trex_file, offset_eof, read_buf_size, & rc = trexio_read_ao_2e_int_eri(trex_file, offset_eof, read_buf_size, &
index_sparse_ao_2e_int_eri(1, offset_data_eof + 1), & index_sparse_ao_2e_int_eri(1, offset_data_eof + 1), &
value_sparse_ao_2e_int_eri(offset_data_eof + 1)) value_sparse_ao_2e_int_eri(offset_data_eof + 1))
!do i = 1,20 !do i = 1,20
! write(*,*) index_sparse_ao_2e_int_eri(1,i) ! write(*,*) index_sparse_ao_2e_int_eri(1,i)
!enddo !enddo
@ -384,7 +391,7 @@ subroutine test_read(file_name, back_end)
! read a chunk of determinants ! read a chunk of determinants
rc = trexio_read_determinant_list(trex_file, offset_det_read, read_buf_det_size, & rc = trexio_read_determinant_list(trex_file, offset_det_read, read_buf_det_size, &
det_list(1, offset_det_data_read + 1)) det_list(1, offset_det_data_read + 1))
!do i = 1,50 !do i = 1,50
! write(*,*) det_list(1,i) ! write(*,*) det_list(1,i)
!enddo !enddo
@ -407,6 +414,19 @@ subroutine test_read(file_name, back_end)
call exit(-1) call exit(-1)
endif endif
! convert one given determinant into lists of orbitals
rc = trexio_to_orbital_list_up_dn(3, det_list(:, offset_det_data_read+1), orb_list_up, orb_list_dn, occ_num_up, occ_num_dn)
!write(*,*) occ_num_up, occ_num_dn
!write(*,*) orb_list_up(1:occ_num_up)
!write(*,*) det_list(:, offset_det_data_read+1)
call trexio_assert(rc, TREXIO_SUCCESS)
if (occ_num_up == 16 .and. occ_num_dn == 5) then
write(*,*) 'SUCCESS CONVERT DET LIST'
else
print *, 'FAILURE DET CONVERT CHECK'
call exit(-1)
endif
! close the file ! close the file
rc = trexio_close(trex_file) rc = trexio_close(trex_file)
call trexio_assert(rc, TREXIO_SUCCESS) call trexio_assert(rc, TREXIO_SUCCESS)