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mirror of https://github.com/TREX-CoE/trexio.git synced 2024-12-23 12:56:53 +01:00
trexio/tests/test.f90
2021-06-04 09:43:56 +02:00

182 lines
5.3 KiB
Fortran

program test_trexio
call test_write()
call test_read()
end program test_trexio
subroutine test_write()
! ============ Test write functionality =============== !
use trexio
use, intrinsic :: iso_c_binding
implicit none
integer(8) :: trex_file
integer :: rc = 1
integer :: i, num
double precision :: charge(12)
double precision :: coord(3,12)
character(len=:), allocatable :: label_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=4) :: 'C', 'Na','C', 'C', 'C','C', 'H', 'H', 'H', 'Ru', 'H', 'H' ]
label_str=''
do i = 1,num
label_str=label_str//trim(label(i))//TREXIO_DELIM
enddo
! ================= START OF TEST ===================== !
! trex_file = trexio_open('trexio_test_fort', 'w', TREXIO_TEXT)
trex_file = trexio_open('test_hdf5_fort.h5', 'w', TREXIO_HDF5)
rc = trexio_has_nucleus_num(trex_file)
if (rc == TREXIO_HAS_NOT) write(*,*) 'SUCCESS HAS NOT 1'
rc = trexio_has_nucleus_charge(trex_file)
if (rc == TREXIO_HAS_NOT) write(*,*) 'SUCCESS HAS NOT 2'
rc = trexio_write_nucleus_num(trex_file, num)
if (rc == TREXIO_SUCCESS) write(*,*) 'SUCCESS WRITE NUM'
rc = trexio_write_nucleus_charge(trex_file, charge)
if (rc == TREXIO_SUCCESS) write(*,*) 'SUCCESS WRITE CHARGE'
rc = trexio_write_nucleus_coord(trex_file, coord)
if (rc == TREXIO_SUCCESS) write(*,*) 'SUCCESS WRITE COORD'
rc = trexio_write_nucleus_label(trex_file, label_str, 4)
if (rc == TREXIO_SUCCESS) write(*,*) 'SUCCESS WRITE LABEL'
deallocate(label_str)
rc = trexio_has_nucleus_num(trex_file)
if (rc == TREXIO_SUCCESS) write(*,*) 'SUCCESS HAS 1'
rc = trexio_has_nucleus_coord(trex_file)
if (rc == TREXIO_SUCCESS) write(*,*) 'SUCCESS HAS 2'
rc = trexio_close(trex_file)
if (rc == TREXIO_SUCCESS) write(*,*) 'SUCCESS CLOSE'
! ---------------------------------- !
! to modify fiels of existing file:
! text backend -> open with 'w'
! hdf5 backend -> open with 'a'
! ---------------------------------- !
!! trex_file = trexio_open('trexio_test_fort', 'w', TREXIO_TEXT);
!! trex_file = trexio_open('test_hdf5_fort.h5', 'a', TREXIO_HDF5)
! coord(1) = 666.666
! rc = trexio_write_nucleus_coord(trex_file,coord)
! if (rc == TREXIO_SUCCESS) write(*,*) 'SUCCESS MODIFY COORD'
! rc = trexio_close(trex_file)
! if (rc == TREXIO_SUCCESS) write(*,*) 'SUCCESS CLOSE'
! ================= END OF TEST ===================== !
end subroutine test_write
subroutine test_read()
! ============ Test read functionality =============== !
use trexio
implicit none
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*(128) :: str
num = 12
! ================= START OF TEST ===================== !
! trex_file = trexio_open('trexio_test_fort', 'r', TREXIO_TEXT)
trex_file = trexio_open('test_hdf5_fort.h5', 'r', TREXIO_HDF5)
rc = trexio_read_nucleus_num(trex_file, num_read)
if (rc == TREXIO_SUCCESS .and. num_read == num) write(*,*) 'SUCCESS READ NUM'
rc = trexio_read_nucleus_charge(trex_file, charge)
if (rc == TREXIO_SUCCESS .and. (abs(charge(11) - 1.0) < 1.0D-8) ) write(*,*) 'SUCCESS READ CHARGE'
rc = trexio_read_nucleus_coord(trex_file, coord)
if (rc == TREXIO_SUCCESS .and. (abs(coord(2,1) - 1.39250319d0) < 1.0D-8) ) write(*,*) 'SUCCESS READ COORD'
rc = trexio_read_nucleus_label(trex_file, label_str, 4)
! --------------------------------------------------
! 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
offset=ind
enddo
write(*,*) label
! --------------------------------------------------
if (rc == TREXIO_SUCCESS .and. (trim(label(2)) == 'Na' )) write(*,*) 'SUCCESS READ LABEL'
rc = trexio_close(trex_file)
if (rc == TREXIO_SUCCESS) write(*,*) 'SUCCESS CLOSE'
call trexio_string_of_error(TREXIO_READONLY,str)
write(*,*) str
! ================= END OF TEST ===================== !
end subroutine test_read