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Adapt the tests to shifted MO indices

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This commit is contained in:
q-posev 2022-05-23 16:02:45 +02:00
parent 1034f3818e
commit 9186a9493f
2 changed files with 6 additions and 2 deletions
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4
python/test/test_api.py
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@ -335,8 +335,8 @@ dets_tmp = dets_np[read_buf_size-1][:]
# 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)
assert(orb_list_up[0] == 1)
assert(orb_list_dn[0] == 0)
#print(orb_list_up)
#print(orb_list_dn)

4
tests/test_f.f90
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@ -429,8 +429,12 @@ subroutine test_read(file_name, back_end)
! 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
! 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(:, offset_det_data_read+1)
! 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
write(*,*) 'SUCCESS CONVERT DET LIST'