program test_trexio use trexio use, intrinsic :: iso_c_binding implicit none integer :: rc logical :: have_hdf5 print * , "============================================" 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 * , "============================================" rc = trexio_info() call system('rm -rf -- 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 -rf -- 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(8) :: trex_file integer :: rc = 1 integer :: 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(:) ! sparse data integer(4) :: index_sparse_mo_2e_int_eri(4,100) double precision :: value_sparse_mo_2e_int_eri(100) integer :: i, n_buffers = 5 integer(8) :: buf_size, offset buf_size = 100/n_buffers do i = 1, 100 index_sparse_mo_2e_int_eri(1,i) = 4*i - 3 index_sparse_mo_2e_int_eri(2,i) = 4*i+1 - 3 index_sparse_mo_2e_int_eri(3,i) = 4*i+2 - 3 index_sparse_mo_2e_int_eri(4,i) = 4*i+3 - 3 value_sparse_mo_2e_int_eri(i) = 3.14 + float(i) enddo ! parameters to be written 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) ) 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_mo_2e_int_eri(trex_file) call trexio_assert(rc, TREXIO_HAS_NOT, 'SUCCESS HAS NOT 3') rc = trexio_write_nucleus_num(trex_file, 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 mo_num which will be used to determine the optimal size of int indices if (trexio_has_mo_num(trex_file) == TREXIO_HAS_NOT) then rc = trexio_write_mo_num(trex_file, 1000) call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS WRITE MO NUM') endif offset = 0 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)) call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS WRITE SPARSE') offset = offset + buf_size 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_mo_2e_int_eri(trex_file) call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS HAS 3') 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(8) :: trex_file integer :: i, j, k, ind, offset, flag integer :: 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 ! sparse data integer(4) :: index_sparse_mo_2e_int_eri(4,20) double precision :: value_sparse_mo_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 character*(128) :: str num = 12 basis_shell_num = 24 index_sparse_mo_2e_int_eri = 0 value_sparse_mo_2e_int_eri = 0.0d0 ! ================= 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, 2) call trexio_assert(rc, TREXIO_SUCCESS) if (trim(label(2)) == 'Na') 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_mo_2e_int_eri(trex_file, offset_read, read_buf_size, & index_sparse_mo_2e_int_eri(1, offset_data_read + 1), & value_sparse_mo_2e_int_eri(offset_data_read + 1)) !do i = 1,20 ! write(*,*) index_sparse_mo_2e_int_eri(1,i) !enddo call trexio_assert(rc, TREXIO_SUCCESS) if (index_sparse_mo_2e_int_eri(1, 1) == 0 .and. & index_sparse_mo_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_mo_2e_int_eri(trex_file, offset_eof, read_buf_size, & index_sparse_mo_2e_int_eri(1, offset_data_eof + 1), & value_sparse_mo_2e_int_eri(offset_data_eof + 1)) !do i = 1,20 ! write(*,*) index_sparse_mo_2e_int_eri(1,i) !enddo call trexio_assert(rc, TREXIO_END) if (read_buf_size == 3 .and. & index_sparse_mo_2e_int_eri(1, 1) == 0 .and. & index_sparse_mo_2e_int_eri(1, offset_data_read + 1) == offset_read*4 + 1 .and. & index_sparse_mo_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 rc = trexio_read_mo_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 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 *, trim(str) ! ================= END OF TEST ===================== ! end subroutine test_read_void