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 :: i integer :: num character*(128) :: str 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' ] label_str = '' do i = 1,num label_str = label_str // trim(label(i)) // TREXIO_DELIM enddo label_str = label_str // c_null_char sym_str = 'B3U with some juice' // c_null_char ! ================= START OF TEST ===================== ! trex_file = trexio_open(file_name, 'w', back_end) rc = trexio_has_nucleus_num(trex_file) if (rc == TREXIO_HAS_NOT) then write(*,*) 'SUCCESS HAS NOT 1' else call trexio_string_of_error(TREXIO_READONLY,str) print *, trim(str) call exit(1) endif rc = trexio_has_nucleus_charge(trex_file) if (rc == TREXIO_HAS_NOT) then write(*,*) 'SUCCESS HAS NOT 2' else call trexio_string_of_error(TREXIO_READONLY,str) print *, trim(str) call exit(1) endif rc = trexio_write_nucleus_num(trex_file, num) if (rc == TREXIO_SUCCESS) then write(*,*) 'SUCCESS WRITE NUM' else call trexio_string_of_error(TREXIO_READONLY,str) print *, trim(str) call exit(1) endif rc = trexio_write_nucleus_charge(trex_file, charge) if (rc == TREXIO_SUCCESS) then write(*,*) 'SUCCESS WRITE CHARGE' else call trexio_string_of_error(TREXIO_READONLY,str) print *, trim(str) call exit(1) endif rc = trexio_write_nucleus_coord(trex_file, coord) if (rc == TREXIO_SUCCESS) then write(*,*) 'SUCCESS WRITE COORD' else call trexio_string_of_error(TREXIO_READONLY,str) print *, trim(str) call exit(1) endif if (back_end == TREXIO_HDF5) rc = trexio_write_nucleus_label(trex_file, label_str, 8) deallocate(label_str) if (rc == TREXIO_SUCCESS) then write(*,*) 'SUCCESS WRITE LABEL' else call trexio_string_of_error(TREXIO_READONLY,str) print *, trim(str) call exit(1) endif if (back_end == TREXIO_HDF5) rc = trexio_write_nucleus_point_group(trex_file, sym_str, 32) deallocate(sym_str) if (rc == TREXIO_SUCCESS) then write(*,*) 'SUCCESS WRITE POINT GROUP' else call trexio_string_of_error(TREXIO_READONLY,str) print *, trim(str) call exit(1) endif rc = trexio_has_nucleus_num(trex_file) if (rc == TREXIO_SUCCESS) then write(*,*) 'SUCCESS HAS 1' else call trexio_string_of_error(TREXIO_READONLY,str) print *, trim(str) call exit(1) endif rc = trexio_has_nucleus_coord(trex_file) if (rc == TREXIO_SUCCESS) then write(*,*) 'SUCCESS HAS 2' else call trexio_string_of_error(TREXIO_READONLY,str) print *, trim(str) call exit(1) endif rc = trexio_close(trex_file) if (rc == TREXIO_SUCCESS) then write(*,*) 'SUCCESS CLOSE' else call trexio_string_of_error(TREXIO_READONLY,str) print *, trim(str) call exit(1) endif ! ================= 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) if (rc == TREXIO_SUCCESS .and. num_read == num) then write(*,*) 'SUCCESS READ NUM' else call trexio_string_of_error(TREXIO_READONLY,str) print *, trim(str) call exit(1) endif rc = trexio_read_nucleus_charge(trex_file, charge) if (rc == TREXIO_SUCCESS .and. (dabs(charge(11) - 1.d0) < 1.0D-8) ) then write(*,*) 'SUCCESS READ CHARGE' else call trexio_string_of_error(TREXIO_READONLY,str) print *, trim(str) call exit(-1) endif rc = trexio_read_nucleus_coord(trex_file, coord) if (rc == TREXIO_SUCCESS .and. (dabs(coord(2,1) - 1.39250319d0) < 1.0D-8) ) then write(*,*) 'SUCCESS READ COORD' else call trexio_string_of_error(TREXIO_READONLY,str) print *, trim(str) call exit(-1) endif if (back_end == TREXIO_HDF5) then rc = trexio_read_nucleus_label(trex_file, label_str, 2) ! write(*,*) label_str ! -------------------------------------------------- ! 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 (rc == TREXIO_SUCCESS .and. (trim(label(2)) == 'Na') ) then write(*,*) 'SUCCESS READ LABEL' else call trexio_string_of_error(TREXIO_READONLY,str) print *, trim(str) call exit(-1) endif rc = trexio_read_nucleus_point_group(trex_file, sym_str, 32) if (rc == TREXIO_SUCCESS .and. (sym_str(1:3) == 'B3U') ) then write(*,*) 'SUCCESS READ POINT GROUP' else call trexio_string_of_error(TREXIO_READONLY,str) print *, trim(str) call exit(-1) endif endif rc = trexio_close(trex_file) if (rc == TREXIO_SUCCESS) then write(*,*) 'SUCCESS CLOSE' else call trexio_string_of_error(TREXIO_READONLY,str) print *, trim(str) call exit(1) endif ! ================= END OF TEST ===================== ! end subroutine test_read