mirror of
https://github.com/TREX-CoE/trexio.git
synced 2024-12-23 04:43:57 +01:00
254 lines
7.2 KiB
Fortran
254 lines
7.2 KiB
Fortran
program test_trexio
|
|
use trexio
|
|
implicit none
|
|
|
|
print * , "============================================"
|
|
print'(a,a)' , " TREXIO VERSION STRING : ", TREXIO_PACKAGE_VERSION
|
|
print'(a,i3)', " TREXIO MAJOR VERSION : ", TREXIO_VERSION_MAJOR
|
|
print'(a,i3)', " TREXIO MINOR VERSION : ", TREXIO_VERSION_MINOR
|
|
print * , "============================================"
|
|
|
|
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 test_read_void('test_write_f.dir', TREXIO_TEXT)
|
|
|
|
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')
|
|
|
|
call test_read_void('test_write_f.h5', TREXIO_HDF5)
|
|
|
|
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
|
|
|
|
integer :: basis_nucleus_index(12)
|
|
double precision :: charge(12)
|
|
double precision :: coord(3,12)
|
|
|
|
character(len=:), allocatable :: sym_str
|
|
character(len=:), allocatable :: label(:)
|
|
|
|
! 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) )
|
|
|
|
basis_nucleus_index = (/ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12 /)
|
|
|
|
label = [character(len=8) :: 'C', 'Na','C', 'C 66', 'C','C', 'H 99', 'Ru', 'H', 'H', 'H', 'H' ]
|
|
|
|
sym_str = 'B3U with some comments'
|
|
|
|
! ================= START OF TEST ===================== !
|
|
|
|
trex_file = trexio_open(file_name, 'w', back_end, rc)
|
|
call trexio_assert(rc, TREXIO_SUCCESS)
|
|
|
|
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, 5)
|
|
call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS WRITE LABEL')
|
|
deallocate(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_write_basis_nucleus_index(trex_file, basis_nucleus_index)
|
|
call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS WRITE INDEX')
|
|
|
|
|
|
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
|
|
|
|
integer :: basis_nucleus_index(12)
|
|
double precision :: charge(12)
|
|
double precision :: coord(3,12)
|
|
|
|
character :: label_str(128)
|
|
character(len=4) :: tmp_str
|
|
character(len=4) :: label(12) ! also works with allocatable arrays
|
|
|
|
character(len=32) :: sym_str
|
|
|
|
character*(128) :: str
|
|
|
|
num = 12
|
|
|
|
! ================= START OF TEST ===================== !
|
|
|
|
trex_file = trexio_open(file_name, 'r', back_end, rc)
|
|
call trexio_assert(rc, TREXIO_SUCCESS)
|
|
|
|
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, 2)
|
|
call trexio_assert(rc, TREXIO_SUCCESS)
|
|
if (trim(label(2)) == 'Na') then
|
|
write(*,*) 'SUCCESS READ LABEL'
|
|
else
|
|
print *, 'FAILURE LABEL CHECK'
|
|
call exit(-1)
|
|
endif
|
|
|
|
|
|
rc = trexio_read_basis_nucleus_index(trex_file, basis_nucleus_index)
|
|
call trexio_assert(rc, TREXIO_SUCCESS)
|
|
if (basis_nucleus_index(12) == 12) then
|
|
write(*,*) 'SUCCESS READ INDEX'
|
|
else
|
|
print *, 'FAILURE INDEX CHECK'
|
|
call exit(-1)
|
|
endif
|
|
|
|
|
|
rc = trexio_read_nucleus_point_group(trex_file, sym_str, 10)
|
|
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
|
|
|
|
subroutine test_read_void(file_name, back_end)
|
|
|
|
! ============ Test read of non-existing file =============== !
|
|
|
|
use trexio
|
|
implicit none
|
|
|
|
character*(*), intent(in) :: file_name
|
|
integer, intent(in) :: back_end
|
|
|
|
integer(8) :: trex_file
|
|
integer :: rc = 1
|
|
character(128) :: str
|
|
|
|
! ================= START OF TEST ===================== !
|
|
|
|
trex_file = trexio_open(file_name, 'r', back_end, rc)
|
|
call trexio_assert(rc, TREXIO_OPEN_ERROR)
|
|
|
|
call trexio_string_of_error(rc, str)
|
|
print *, trim(str)
|
|
|
|
! ================= END OF TEST ===================== !
|
|
|
|
end subroutine test_read_void
|
|
|