program test_trexio use trexio implicit none 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 system('rm -rf 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 -rf test_write_f.h5') 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 double precision :: charge(12) double precision :: coord(3,12) character(len=:), allocatable :: label_str character(len=:), allocatable :: sym_str character(len=4):: label(12) ! 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) ) label = [character(len=8) :: 'C', 'Na','C', 'C 66', 'C','C', 'H 99', 'Ru', 'H', 'H', 'H', 'H' ] call trexio_strarray2str(label, num, 4, label_str) sym_str = 'B3U with some comments' // c_null_char ! ================= START OF TEST ===================== ! trex_file = trexio_open(file_name, 'w', back_end) 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_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_str, 5) deallocate(label_str) 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_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_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 double precision :: charge(12) double precision :: coord(3,12) character :: label_str(128) character(len=4) :: tmp_str character(len=4) :: label(12) character(len=32) :: sym_str character*(128) :: str num = 12 ! ================= START OF TEST ===================== ! trex_file = trexio_open(file_name, 'r', back_end) 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_str, 2) call trexio_assert(rc, TREXIO_SUCCESS) ! -------------------------------------------------- ! dummy parser of big string with TREXIO_DELIM delimeters ! -------------------------------------------------- ind=1 offset=1 do i=1,num k = 1 tmp_str='' do j=ind,128 if ( (label_str(j)==TREXIO_DELIM) ) then ind=j+1 exit endif tmp_str(k:k) = label_str(j) k = k + 1 enddo label(i)=tmp_str write(*,*) label(i) offset=ind enddo ! -------------------------------------------------- if (trim(label(2)) == 'Na') then write(*,*) 'SUCCESS READ LABEL' else print *, 'FAILURE LABEL CHECK' call exit(-1) endif rc = trexio_read_nucleus_point_group(trex_file, sym_str, 32) 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_close(trex_file) call trexio_assert(rc, TREXIO_SUCCESS) ! ================= END OF TEST ===================== ! end subroutine test_read