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https://github.com/TREX-CoE/trexio.git
synced 2024-12-22 20:35:44 +01:00
326 lines
9.7 KiB
Fortran
326 lines
9.7 KiB
Fortran
program test_trexio
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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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logical :: have_hdf5
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print * , "============================================"
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print'(a,a)' , " TREXIO VERSION STRING : ", TREXIO_PACKAGE_VERSION
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print'(a,i3)', " TREXIO MAJOR VERSION : ", TREXIO_VERSION_MAJOR
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print'(a,i3)', " TREXIO MINOR VERSION : ", TREXIO_VERSION_MINOR
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print * , "============================================"
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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 test_read_void('test_write_f.dir', TREXIO_TEXT)
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! No way to conditionally check whether compilation was done with HDF5
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! So temporarily disable the test for HDF5 back end at the moment
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have_hdf5 = trexio_has_backend(TREXIO_HDF5)
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if (have_hdf5) then
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call system('rm -f -- 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 -f -- test_write_f.h5')
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call test_read_void('test_write_f.h5', TREXIO_HDF5)
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endif
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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, basis_shell_num
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integer :: basis_nucleus_index(24)
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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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! sparse data
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integer(4) :: index_sparse_mo_2e_int_eri(400)
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double precision :: value_sparse_mo_2e_int_eri(100)
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integer :: i, n_buffers = 5
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integer(8) :: buf_size, offset = 0
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buf_size = 100/n_buffers
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do i = 1, 100
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index_sparse_mo_2e_int_eri(4*i-3) = 4*i - 3
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index_sparse_mo_2e_int_eri(4*i+1-3) = 4*i+1 - 3
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index_sparse_mo_2e_int_eri(4*i+2-3) = 4*i+2 - 3
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index_sparse_mo_2e_int_eri(4*i+3-3) = 4*i+3 - 3
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value_sparse_mo_2e_int_eri(i) = 3.14 + float(i)
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enddo
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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_shell_num = 24
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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 /)
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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, rc)
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call trexio_assert(rc, TREXIO_SUCCESS)
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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_has_mo_2e_int_eri(trex_file)
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call trexio_assert(rc, TREXIO_HAS_NOT, 'SUCCESS HAS NOT 3')
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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_shell_num(trex_file, basis_shell_num)
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call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS WRITE BASIS NUM')
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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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do i = 1, n_buffers
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rc = trexio_write_mo_2e_int_eri(trex_file, offset, buf_size, &
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index_sparse_mo_2e_int_eri(4*offset+1), &
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value_sparse_mo_2e_int_eri(offset+1))
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call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS WRITE SPARSE')
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offset = offset + buf_size
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enddo
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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_has_mo_2e_int_eri(trex_file)
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call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS HAS 3')
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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, basis_shell_num
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integer :: basis_nucleus_index(24)
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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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! sparse data
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integer(4) :: index_sparse_mo_2e_int_eri(80)
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double precision :: value_sparse_mo_2e_int_eri(20)
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integer(8) :: read_buf_size = 10
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integer(8) :: offset_read = 40
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integer(8) :: size_toread = 0
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character*(128) :: str
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num = 12
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basis_shell_num = 24
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index_sparse_mo_2e_int_eri = 0
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value_sparse_mo_2e_int_eri = 0.0d0
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! ================= START OF TEST ===================== !
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trex_file = trexio_open(file_name, 'r', back_end, rc)
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call trexio_assert(rc, TREXIO_SUCCESS)
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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_read_mo_2e_int_eri(trex_file, offset_read, read_buf_size, &
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index_sparse_mo_2e_int_eri(4*5+1), &
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value_sparse_mo_2e_int_eri(5+1))
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call trexio_assert(rc, TREXIO_SUCCESS)
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if (index_sparse_mo_2e_int_eri(1) == 0 .and. index_sparse_mo_2e_int_eri(5*4+1) == offset_read*4+1) then
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write(*,*) 'SUCCESS READ SPARSE DATA'
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else
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print *, 'FAILURE SPARSE DATA CHECK'
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call exit(-1)
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endif
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rc = trexio_read_mo_2e_int_eri_size(trex_file, size_toread)
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call trexio_assert(rc, TREXIO_SUCCESS)
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if (size_toread == 100) then
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write(*,*) 'SUCCESS READ SPARSE SIZE'
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else
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print *, 'FAILURE SPARSE DATA 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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subroutine test_read_void(file_name, back_end)
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! ============ Test read of non-existing file =============== !
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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 :: rc = 1
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character(128) :: str
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! ================= START OF TEST ===================== !
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trex_file = trexio_open(file_name, 'r', back_end, rc)
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call trexio_assert(rc, TREXIO_OPEN_ERROR)
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call trexio_string_of_error(rc, str)
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print *, trim(str)
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! ================= END OF TEST ===================== !
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end subroutine test_read_void
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