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https://github.com/TREX-CoE/trexio.git
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231 lines
6.1 KiB
Fortran
231 lines
6.1 KiB
Fortran
program test_trexio
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use trexio
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implicit none
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call system('rm -rf trexio_test_fort')
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print *, 'call test_write(''trexio_test_fort'', TREXIO_TEXT)'
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call test_write('trexio_test_fort', TREXIO_TEXT)
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print *, 'call test_read(''trexio_test_fort'', TREXIO_TEXT)'
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call test_read('trexio_test_fort', TREXIO_TEXT)
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call system('rm -rf trexio_test_fort')
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call system('rm -rf trexio_test_fort')
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print *, 'call test_write(''trexio_test_fort.h5'', TREXIO_HDF5)'
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call test_write('trexio_test_fort.h5', TREXIO_HDF5)
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print *, 'call test_read(''trexio_test_fort.h5'', TREXIO_HDF5)'
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call test_read('trexio_test_fort.h5', TREXIO_HDF5)
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call system('rm -rf trexio_test_fort.h5')
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end program test_trexio
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subroutine test_write(file_name, back_end)
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! ============ Test write functionality =============== !
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use trexio
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implicit none
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character*(*), intent(in) :: file_name
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integer(trexio_backend), intent(in) :: back_end
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integer(8) :: trex_file
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integer :: rc = 1
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integer :: num
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character*(128) :: str
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double precision :: charge(12)
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double precision :: coord(3,12)
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! parameters to be written
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num = 12
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charge = (/ 6., 6., 6., 6., 6., 6., 1., 1., 1., 1., 1., 1. /)
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coord = reshape( (/ 0.00000000d0, 1.39250319d0 , 0.00000000d0 , &
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-1.20594314d0, 0.69625160d0 , 0.00000000d0 , &
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-1.20594314d0, -0.69625160d0 , 0.00000000d0 , &
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0.00000000d0, -1.39250319d0 , 0.00000000d0 , &
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1.20594314d0, -0.69625160d0 , 0.00000000d0 , &
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1.20594314d0, 0.69625160d0 , 0.00000000d0 , &
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-2.14171677d0, 1.23652075d0 , 0.00000000d0 , &
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-2.14171677d0, -1.23652075d0 , 0.00000000d0 , &
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0.00000000d0, -2.47304151d0 , 0.00000000d0 , &
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2.14171677d0, -1.23652075d0 , 0.00000000d0 , &
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2.14171677d0, 1.23652075d0 , 0.00000000d0 , &
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0.00000000d0, 2.47304151d0 , 0.00000000d0 /), &
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shape(coord) )
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! ================= START OF TEST ===================== !
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trex_file = trexio_open(file_name, 'w', back_end)
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rc = trexio_has_nucleus_num(trex_file)
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if (rc == TREXIO_HAS_NOT) then
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write(*,*) 'SUCCESS HAS NOT 1'
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else
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call trexio_string_of_error(TREXIO_READONLY,str)
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print *, trim(str)
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call exit(1)
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endif
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rc = trexio_has_nucleus_charge(trex_file)
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if (rc == TREXIO_HAS_NOT) then
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write(*,*) 'SUCCESS HAS NOT 2'
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else
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call trexio_string_of_error(TREXIO_READONLY,str)
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print *, trim(str)
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call exit(1)
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endif
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rc = trexio_write_nucleus_num(trex_file, num)
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if (rc == TREXIO_SUCCESS) then
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write(*,*) 'SUCCESS WRITE NUM'
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else
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call trexio_string_of_error(TREXIO_READONLY,str)
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print *, trim(str)
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call exit(1)
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endif
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rc = trexio_write_nucleus_charge(trex_file, charge)
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if (rc == TREXIO_SUCCESS) then
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write(*,*) 'SUCCESS WRITE CHARGE'
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else
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call trexio_string_of_error(TREXIO_READONLY,str)
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print *, trim(str)
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call exit(1)
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endif
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rc = trexio_write_nucleus_coord(trex_file, coord)
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if (rc == TREXIO_SUCCESS) then
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write(*,*) 'SUCCESS WRITE COORD'
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else
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call trexio_string_of_error(TREXIO_READONLY,str)
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print *, trim(str)
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call exit(1)
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endif
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rc = trexio_has_nucleus_num(trex_file)
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if (rc == TREXIO_SUCCESS) then
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write(*,*) 'SUCCESS HAS 1'
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else
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call trexio_string_of_error(TREXIO_READONLY,str)
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print *, trim(str)
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call exit(1)
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endif
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rc = trexio_has_nucleus_coord(trex_file)
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if (rc == TREXIO_SUCCESS) then
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write(*,*) 'SUCCESS HAS 2'
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else
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call trexio_string_of_error(TREXIO_READONLY,str)
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print *, trim(str)
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call exit(1)
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endif
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rc = trexio_close(trex_file)
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if (rc == TREXIO_SUCCESS) then
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write(*,*) 'SUCCESS CLOSE'
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else
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call trexio_string_of_error(TREXIO_READONLY,str)
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print *, trim(str)
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call exit(1)
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endif
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! ---------------------------------- !
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! to modify fields of existing file:
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! text backend -> open with 'w'
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! hdf5 backend -> open with 'a'
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! ---------------------------------- !
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!! trex_file = trexio_open('trexio_test_fort', 'w', TREXIO_TEXT);
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!! trex_file = trexio_open('test_hdf5_fort.h5', 'a', TREXIO_HDF5)
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! coord(1) = 666.666
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! rc = trexio_write_nucleus_coord(trex_file,coord)
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! if (rc == TREXIO_SUCCESS) write(*,*) 'SUCCESS MODIFY COORD'
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! rc = trexio_close(trex_file)
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! if (rc == TREXIO_SUCCESS) write(*,*) 'SUCCESS CLOSE'
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! ================= END OF TEST ===================== !
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end subroutine test_write
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subroutine test_read(file_name, back_end)
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! ============ Test read functionality =============== !
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use trexio
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implicit none
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character*(*), intent(in) :: file_name
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integer(trexio_backend), intent(in) :: back_end
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integer(8) :: trex_file
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integer :: rc = 1
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integer :: num, num_read
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double precision :: charge(12)
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double precision :: coord(3,12)
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character*(128) :: str
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num = 12
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! ================= START OF TEST ===================== !
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trex_file = trexio_open(file_name, 'r', back_end)
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rc = trexio_read_nucleus_num(trex_file, num_read)
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if (rc == TREXIO_SUCCESS .and. num_read == num) then
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write(*,*) 'SUCCESS READ NUM'
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else
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call trexio_string_of_error(TREXIO_READONLY,str)
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print *, trim(str)
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call exit(1)
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endif
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rc = trexio_read_nucleus_charge(trex_file, charge)
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if (rc == TREXIO_SUCCESS .and. (dabs(charge(11) - 1.d0) < 1.0D-8) ) then
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write(*,*) 'SUCCESS READ CHARGE'
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else
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call trexio_string_of_error(TREXIO_READONLY,str)
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print *, trim(str)
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call exit(-1)
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endif
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rc = trexio_read_nucleus_coord(trex_file, coord)
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if (rc == TREXIO_SUCCESS .and. (dabs(coord(2,1) - 1.39250319d0) < 1.0D-8) ) then
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write(*,*) 'SUCCESS READ COORD'
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else
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call trexio_string_of_error(TREXIO_READONLY,str)
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print *, trim(str)
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call exit(-1)
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endif
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rc = trexio_close(trex_file)
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if (rc == TREXIO_SUCCESS) then
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write(*,*) 'SUCCESS CLOSE'
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else
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call trexio_string_of_error(TREXIO_READONLY,str)
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print *, trim(str)
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call exit(1)
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endif
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! ================= END OF TEST ===================== !
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end subroutine test_read
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