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https://github.com/TREX-CoE/trexio.git
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217 lines
6.1 KiB
Fortran
217 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 test_write_f.dir')
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print *, 'call test_write(''test_write_f.dir'', TREXIO_TEXT)'
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call test_write('test_write_f.dir', TREXIO_TEXT)
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print *, 'call test_read(''test_write_f.dir'', TREXIO_TEXT)'
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call test_read('test_write_f.dir', TREXIO_TEXT)
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call system('rm -rf test_write_f.dir')
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call system('rm -rf test_write_f.h5')
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print *, 'call test_write(''test_write_f.h5'', TREXIO_HDF5)'
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call test_write('test_write_f.h5', TREXIO_HDF5)
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print *, 'call test_read(''test_write_f.h5'', TREXIO_HDF5)'
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call test_read('test_write_f.h5', TREXIO_HDF5)
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call system('rm -rf test_write_f.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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use, intrinsic :: iso_c_binding
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implicit none
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character*(*), intent(in) :: file_name
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integer, 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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integer :: basis_nucleus_index(12)
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double precision :: charge(12)
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double precision :: coord(3,12)
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character(len=:), allocatable :: sym_str
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character(len=:), allocatable :: label(:)
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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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basis_nucleus_index = (/ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12 /)
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label = [character(len=8) :: 'C', 'Na','C', 'C 66', 'C','C', 'H 99', 'Ru', 'H', 'H', 'H', 'H' ]
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sym_str = 'B3U with some comments'
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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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call trexio_assert(rc, TREXIO_HAS_NOT, 'SUCCESS HAS NOT 1')
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rc = trexio_has_nucleus_charge(trex_file)
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call trexio_assert(rc, TREXIO_HAS_NOT, 'SUCCESS HAS NOT 2')
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rc = trexio_write_nucleus_num(trex_file, num)
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call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS WRITE NUM')
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rc = trexio_write_nucleus_charge(trex_file, charge)
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call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS WRITE CHARGE')
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rc = trexio_write_nucleus_coord(trex_file, coord)
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call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS WRITE COORD')
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rc = trexio_write_nucleus_label(trex_file, label, 5)
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call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS WRITE LABEL')
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deallocate(label)
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rc = trexio_write_nucleus_point_group(trex_file, sym_str, 32)
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deallocate(sym_str)
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call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS WRITE POINT GROUP')
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rc = trexio_write_basis_nucleus_index(trex_file, basis_nucleus_index)
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call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS WRITE INDEX')
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rc = trexio_has_nucleus_num(trex_file)
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call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS HAS 1')
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rc = trexio_has_nucleus_coord(trex_file)
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call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS HAS 2')
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rc = trexio_close(trex_file)
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call trexio_assert(rc, TREXIO_SUCCESS, '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, intent(in) :: back_end
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integer(8) :: trex_file
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integer :: i, j, k, ind, offset, flag
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integer :: rc = 1
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integer :: num, num_read
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integer :: basis_nucleus_index(12)
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double precision :: charge(12)
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double precision :: coord(3,12)
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character :: label_str(128)
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character(len=4) :: tmp_str
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character(len=4) :: label(12) ! also works with allocatable arrays
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character(len=32) :: sym_str
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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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call trexio_assert(rc, TREXIO_SUCCESS)
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if (num_read == num) then
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write(*,*) 'SUCCESS READ NUM'
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else
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print *, 'FAILURE NUM CHECK'
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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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call trexio_assert(rc, TREXIO_SUCCESS)
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if (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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print *, 'FAILURE CHARGE CHECK'
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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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call trexio_assert(rc, TREXIO_SUCCESS)
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if (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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print *, 'FAILURE COORD CHECK'
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call exit(-1)
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endif
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rc = trexio_read_nucleus_label(trex_file, label, 2)
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call trexio_assert(rc, TREXIO_SUCCESS)
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if (trim(label(2)) == 'Na') then
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write(*,*) 'SUCCESS READ LABEL'
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else
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print *, 'FAILURE LABEL CHECK'
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call exit(-1)
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endif
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rc = trexio_read_basis_nucleus_index(trex_file, basis_nucleus_index)
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call trexio_assert(rc, TREXIO_SUCCESS)
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if (basis_nucleus_index(12) == 12) then
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write(*,*) 'SUCCESS READ INDEX'
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else
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print *, 'FAILURE INDEX CHECK'
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call exit(-1)
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endif
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rc = trexio_read_nucleus_point_group(trex_file, sym_str, 10)
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call trexio_assert(rc, TREXIO_SUCCESS)
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if (sym_str(1:3) == 'B3U') then
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write(*,*) 'SUCCESS READ POINT GROUP'
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else
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print *, 'FAILURE POINT GROUP CHECK'
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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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call trexio_assert(rc, TREXIO_SUCCESS)
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! ================= END OF TEST ===================== !
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end subroutine test_read
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