program test_trexio use trexio use, intrinsic :: iso_c_binding implicit none integer :: rc logical :: have_hdf5 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'(a)' , "============================================" rc = trexio_info() call system('rm -f -- test_write_f.dir/*.txt test_write_f.dir/*.txt.size test_write_f.dir/.lock && rm -fd -- test_write_f.dir') print *, 'call test_write(''test_write_f.dir'', TREXIO_TEXT)' call test_write('test_write_f.dir', TREXIO_TEXT) print *, 'call test_read(''test_write_f.dir'', TREXIO_TEXT)' call test_read('test_write_f.dir', TREXIO_TEXT) call system('rm -f -- test_write_f.dir/*.txt test_write_f.dir/*.txt.size test_write_f.dir/.lock && rm -fd -- test_write_f.dir') call test_read_void('test_write_f.dir', TREXIO_TEXT) ! No way to conditionally check whether compilation was done with HDF5 ! So temporarily disable the test for HDF5 back end at the moment have_hdf5 = trexio_has_backend(TREXIO_HDF5) if (have_hdf5) then call system('rm -f -- test_write_f.h5') print *, 'call test_write(''test_write_f.h5'', TREXIO_HDF5)' call test_write('test_write_f.h5', TREXIO_HDF5) print *, 'call test_read(''test_write_f.h5'', TREXIO_HDF5)' call test_read('test_write_f.h5', TREXIO_HDF5) call system('rm -f -- test_write_f.h5') call test_read_void('test_write_f.h5', TREXIO_HDF5) endif end program test_trexio subroutine test_write(file_name, back_end) ! ============ Test write functionality =============== ! use trexio use, intrinsic :: iso_c_binding implicit none character*(*), intent(in) :: file_name integer, intent(in) :: back_end integer(trexio_t) :: trex_file integer(trexio_exit_code) :: rc = 1 integer :: nucleus_num, mo_num, ao_num, basis_shell_num integer :: basis_nucleus_index(24) double precision :: charge(12) double precision :: coord(3,12) character(len=:), allocatable :: sym_str character(len=:), allocatable :: label(:) double precision, allocatable :: energy(:) integer , allocatable :: spin(:) ! sparse data integer(4) :: index_sparse_ao_2e_int_eri(4,100) double precision :: value_sparse_ao_2e_int_eri(100) ! determinants integer*8 :: det_list(6, 50) integer*8 :: det_num integer :: int_num integer :: i, j, n_buffers = 5 integer(8) :: buf_size_sparse, buf_size_det, offset buf_size_sparse = 100/n_buffers buf_size_det = 50/n_buffers ! fill sparse indices and values do i = 1, 100 index_sparse_ao_2e_int_eri(1,i) = 4*i - 3 index_sparse_ao_2e_int_eri(2,i) = 4*i+1 - 3 index_sparse_ao_2e_int_eri(3,i) = 4*i+2 - 3 index_sparse_ao_2e_int_eri(4,i) = 4*i+3 - 3 value_sparse_ao_2e_int_eri(i) = 3.14 + float(i) enddo ! fill determinant list do i = 1, 50 do j = 1, 6 det_list(j,i) = 6*i+(j-1) - 5 enddo enddo ! parameters to be written nucleus_num = 12 charge = (/ 6., 6., 6., 6., 6., 6., 1., 1., 1., 1., 1., 1. /) coord = reshape( (/ 0.00000000d0, 1.39250319d0 , 0.00000000d0 , & -1.20594314d0, 0.69625160d0 , 0.00000000d0 , & -1.20594314d0, -0.69625160d0 , 0.00000000d0 , & 0.00000000d0, -1.39250319d0 , 0.00000000d0 , & 1.20594314d0, -0.69625160d0 , 0.00000000d0 , & 1.20594314d0, 0.69625160d0 , 0.00000000d0 , & -2.14171677d0, 1.23652075d0 , 0.00000000d0 , & -2.14171677d0, -1.23652075d0 , 0.00000000d0 , & 0.00000000d0, -2.47304151d0 , 0.00000000d0 , & 2.14171677d0, -1.23652075d0 , 0.00000000d0 , & 2.14171677d0, 1.23652075d0 , 0.00000000d0 , & 0.00000000d0, 2.47304151d0 , 0.00000000d0 /), & shape(coord) ) ! the first dimension of det_list (6) corresponds to mo_num=150; adapt the former if the latter is changed mo_num = 150 ao_num = 1000 basis_shell_num = 24 basis_nucleus_index = (/ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24 /) label = [character(len=8) :: 'C', 'Na','C', 'C 66', 'C','C', 'H 99', 'Ru', 'H', 'H', 'H', 'H' ] sym_str = 'B3U with some comments' ! ================= START OF TEST ===================== ! rc = trexio_inquire(file_name) call trexio_assert(rc, TREXIO_FAILURE) trex_file = trexio_open(file_name, 'w', back_end, rc) call trexio_assert(rc, TREXIO_SUCCESS) rc = trexio_has_nucleus_num(trex_file) call trexio_assert(rc, TREXIO_HAS_NOT, 'SUCCESS HAS NOT 1') rc = trexio_has_nucleus_charge(trex_file) call trexio_assert(rc, TREXIO_HAS_NOT, 'SUCCESS HAS NOT 2') rc = trexio_has_ao_2e_int_eri(trex_file) call trexio_assert(rc, TREXIO_HAS_NOT, 'SUCCESS HAS NOT 3') rc = trexio_has_determinant_list(trex_file) call trexio_assert(rc, TREXIO_HAS_NOT, 'SUCCESS HAS NOT 4') rc = trexio_has_nucleus(trex_file) call trexio_assert(rc, TREXIO_HAS_NOT, 'SUCCESS HAS NOT 5') rc = trexio_has_ao_2e_int(trex_file) call trexio_assert(rc, TREXIO_HAS_NOT, 'SUCCESS HAS NOT 6') rc = trexio_write_nucleus_num(trex_file, nucleus_num) call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS WRITE NUM') rc = trexio_write_nucleus_charge(trex_file, charge) call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS WRITE CHARGE') rc = trexio_write_nucleus_coord(trex_file, coord) call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS WRITE COORD') rc = trexio_write_nucleus_label(trex_file, label, 5) 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) call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS WRITE POINT GROUP') rc = trexio_write_basis_shell_num(trex_file, basis_shell_num) call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS WRITE BASIS NUM') rc = trexio_write_basis_nucleus_index(trex_file, basis_nucleus_index) call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS WRITE INDEX') ! write ao_num which will be used to determine the optimal size of int indices if (trexio_has_ao_num(trex_file) == TREXIO_HAS_NOT) then rc = trexio_write_ao_num(trex_file, ao_num) call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS WRITE AO NUM') endif ! 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 rc = trexio_write_mo_num(trex_file, mo_num) call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS WRITE MO NUM') endif allocate(energy(mo_num)) do i=1,mo_num energy(i) = dble(i)-100.d0 enddo rc = trexio_write_mo_energy(trex_file, energy) call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS WRITE ENERGY') deallocate(energy) allocate(spin(mo_num)) spin(:) = 0 do i=mo_num/2+1,mo_num spin(i) = 1 enddo rc = trexio_write_mo_spin(trex_file, spin) call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS WRITE SPIN') deallocate(spin) offset = 0 do i = 1,n_buffers rc = trexio_write_ao_2e_int_eri(trex_file, offset, buf_size_sparse, & index_sparse_ao_2e_int_eri(1,offset+1), & value_sparse_ao_2e_int_eri(offset+1)) call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS WRITE SPARSE') offset = offset + buf_size_sparse enddo offset = 0 do i = 1,n_buffers rc = trexio_write_determinant_list(trex_file, offset, buf_size_det, & det_list(1,offset+1)) call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS WRITE DET LIST') offset = offset + buf_size_det enddo rc = trexio_has_nucleus_num(trex_file) call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS HAS 1') rc = trexio_has_nucleus_coord(trex_file) call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS HAS 2') rc = trexio_has_ao_2e_int_eri(trex_file) call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS HAS 3') rc = trexio_has_determinant_list(trex_file) call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS HAS 4') rc = trexio_has_nucleus(trex_file) call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS HAS 5') rc = trexio_has_ao_2e_int(trex_file) call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS HAS 6') rc = trexio_close(trex_file) call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS CLOSE') ! ================= END OF TEST ===================== ! end subroutine test_write subroutine test_read(file_name, back_end) ! ============ Test read functionality =============== ! use trexio implicit none character*(*), intent(in) :: file_name integer, intent(in) :: back_end integer(trexio_t) :: trex_file integer :: i, j, k, ind, offset, flag integer(trexio_exit_code) :: rc = 1 integer :: num, num_read, basis_shell_num integer :: basis_nucleus_index(24) double precision :: charge(12) double precision :: coord(3,12) character :: label_str(128) character(len=4) :: tmp_str character(len=4) :: label(12) ! also works with allocatable arrays character(len=32) :: sym_str integer :: mo_num double precision, allocatable :: energy(:) integer , allocatable :: spin(:) ! sparse data integer(4) :: index_sparse_ao_2e_int_eri(4,20) double precision :: value_sparse_ao_2e_int_eri(20) integer(8) :: read_buf_size = 10 integer(8) :: read_buf_size_save = 10 integer(8) :: offset_read = 40 integer(8) :: offset_data_read = 5 integer(8) :: offset_eof = 97 integer(8) :: offset_data_eof = 1 integer(8) :: size_toread = 0 ! 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 integer*8 :: determinant_num integer :: int_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 num = 12 basis_shell_num = 24 index_sparse_ao_2e_int_eri = 0 value_sparse_ao_2e_int_eri = 0.0d0 det_list = 0_8 orb_list_up = 0 orb_list_dn = 0 ! ================= START OF TEST ===================== ! rc = trexio_inquire(file_name) call trexio_assert(rc, TREXIO_SUCCESS) trex_file = trexio_open(file_name, 'r', TREXIO_AUTO, rc) call trexio_assert(rc, TREXIO_SUCCESS) rc = trexio_read_nucleus_num(trex_file, num_read) call trexio_assert(rc, TREXIO_SUCCESS) if (num_read == num) then write(*,*) 'SUCCESS READ NUM' else print *, 'FAILURE NUM CHECK' call exit(-1) endif rc = trexio_read_nucleus_charge(trex_file, charge) call trexio_assert(rc, TREXIO_SUCCESS) if (dabs(charge(11) - 1.d0) < 1.0D-8) then write(*,*) 'SUCCESS READ CHARGE' else print *, 'FAILURE CHARGE CHECK' call exit(-1) endif rc = trexio_read_nucleus_coord(trex_file, coord) call trexio_assert(rc, TREXIO_SUCCESS) if (dabs(coord(2,1) - 1.39250319d0) < 1.0D-8) then write(*,*) 'SUCCESS READ COORD' else print *, 'FAILURE COORD CHECK' call exit(-1) endif rc = trexio_read_nucleus_label(trex_file, label, 4) call trexio_assert(rc, TREXIO_SUCCESS) if (trim(label(2)) == 'Na' .and. & trim(label(4)) == 'C 66' .and. & trim(label(5)) == 'C') then write(*,*) 'SUCCESS READ LABEL' else print *, 'FAILURE LABEL CHECK' call exit(-1) endif rc = trexio_read_basis_nucleus_index(trex_file, basis_nucleus_index) call trexio_assert(rc, TREXIO_SUCCESS) if (basis_nucleus_index(12) == 12) then write(*,*) 'SUCCESS READ INDEX' else print *, 'FAILURE INDEX CHECK' call exit(-1) endif rc = trexio_read_nucleus_point_group(trex_file, sym_str, 10) call trexio_assert(rc, TREXIO_SUCCESS) if (sym_str(1:3) == 'B3U') then write(*,*) 'SUCCESS READ POINT GROUP' else print *, 'FAILURE POINT GROUP CHECK' call exit(-1) endif 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), & value_sparse_ao_2e_int_eri(offset_data_read + 1)) !do i = 1,20 ! write(*,*) index_sparse_ao_2e_int_eri(1,i) !enddo call trexio_assert(rc, TREXIO_SUCCESS) if (index_sparse_ao_2e_int_eri(1, 1) == 0 .and. & index_sparse_ao_2e_int_eri(1, offset_data_read + 1) == offset_read*4 + 1) then write(*,*) 'SUCCESS READ SPARSE DATA' else print *, 'FAILURE SPARSE DATA CHECK' call exit(-1) endif ! 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) 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), & value_sparse_ao_2e_int_eri(offset_data_eof + 1)) !do i = 1,20 ! write(*,*) index_sparse_ao_2e_int_eri(1,i) !enddo call trexio_assert(rc, TREXIO_END) if (read_buf_size == 3 .and. & index_sparse_ao_2e_int_eri(1, 1) == 0 .and. & index_sparse_ao_2e_int_eri(1, offset_data_read + 1) == offset_read*4 + 1 .and. & index_sparse_ao_2e_int_eri(1, offset_data_eof + 1) == offset_eof*4 + 1) then write(*,*) 'SUCCESS READ SPARSE DATA EOF' read_buf_size = read_buf_size_save else print *, 'FAILURE SPARSE DATA EOF CHECK' call exit(-1) endif ! read the size (number of integrals) of the sparse dataset rc = trexio_read_ao_2e_int_eri_size(trex_file, size_toread) call trexio_assert(rc, TREXIO_SUCCESS) if (size_toread == 100) then write(*,*) 'SUCCESS READ SPARSE SIZE' else print *, 'FAILURE SPARSE SIZE CHECK' call exit(-1) endif ! obtain a number of int64 bit fields per determinant rc = trexio_get_int64_num(trex_file, int_num) call trexio_assert(rc, TREXIO_SUCCESS) if (int_num == 3) then write(*,*) 'SUCCESS GET INT64_NUM' else print *, 'FAILURE DET INT64_NUM CHECK' call exit(-1) endif ! 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(1, offset_det_data_read + 1) == offset_det_read*6 + 1) then write(*,*) 'SUCCESS READ DET LIST' else print *, 'FAILURE DET LIST CHECK' call exit(-1) endif ! read the total number of stored determinants rc = trexio_read_determinant_num_64(trex_file, determinant_num) call trexio_assert(rc, TREXIO_SUCCESS) if (determinant_num == 50_8) then write(*,*) 'SUCCESS READ DET NUM' else print *, 'FAILURE DET NUM CHECK' call exit(-1) 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 ! 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' else print *, 'FAILURE DET CONVERT CHECK' 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) allocate(spin(mo_num), energy(mo_num)) rc = trexio_read_mo_energy(trex_file, energy) call trexio_assert(rc, TREXIO_SUCCESS) if (energy(10) /= -90.d0) then print *, 'Failure to read MO energy: ', energy(10) call exit(-1) end if rc = trexio_read_mo_spin(trex_file, spin) call trexio_assert(rc, TREXIO_SUCCESS) if (sum(spin) /= mo_num/2) then print *, 'Failure to read MO spin', mo_num, sum(spin) call exit(-1) end if ! close the file rc = trexio_close(trex_file) call trexio_assert(rc, TREXIO_SUCCESS) ! ================= END OF TEST ===================== ! end subroutine test_read subroutine test_read_void(file_name, back_end) ! ============ Test read of non-existing file =============== ! use trexio implicit none character*(*), intent(in) :: file_name integer, intent(in) :: back_end integer(8) :: trex_file integer :: rc = 1 character(128) :: str ! ================= START OF TEST ===================== ! trex_file = trexio_open(file_name, 'r', back_end, rc) if (rc /= TREXIO_OPEN_ERROR) then rc = trexio_close(trex_file) endif call trexio_assert(rc, TREXIO_OPEN_ERROR) call trexio_string_of_error(rc, str) print *, 'Test error message: ', trim(str) ! ================= END OF TEST ===================== ! end subroutine test_read_void