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trexio/tests/test_f.f90

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7.7 KiB
Fortran
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program test_trexio
use trexio
implicit none
call system('rm -rf trexio_test_fort')
print *, 'call test_write(''trexio_test_fort'', TREXIO_TEXT)'
call test_write('trexio_test_fort', TREXIO_TEXT)
print *, 'call test_read(''trexio_test_fort'', TREXIO_TEXT)'
call test_read('trexio_test_fort', TREXIO_TEXT)
call system('rm -rf trexio_test_fort')
call system('rm -rf trexio_test_fort')
print *, 'call test_write(''trexio_test_fort.h5'', TREXIO_HDF5)'
call test_write('trexio_test_fort.h5', TREXIO_HDF5)
print *, 'call test_read(''trexio_test_fort.h5'', TREXIO_HDF5)'
call test_read('trexio_test_fort.h5', TREXIO_HDF5)
call system('rm -rf trexio_test_fort.h5')
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 :: i
integer :: num
character*(128) :: str
double precision :: charge(12)
double precision :: coord(3,12)
character(len=:), allocatable :: label_str
character(len=:), allocatable :: sym_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
sym_str = 'B3U with some juice' // c_null_char
! ================= START OF TEST ===================== !
trex_file = trexio_open(file_name, 'w', back_end)
rc = trexio_has_nucleus_num(trex_file)
if (rc == TREXIO_HAS_NOT) then
write(*,*) 'SUCCESS HAS NOT 1'
else
call trexio_string_of_error(TREXIO_READONLY,str)
print *, trim(str)
call exit(1)
endif
rc = trexio_has_nucleus_charge(trex_file)
if (rc == TREXIO_HAS_NOT) then
write(*,*) 'SUCCESS HAS NOT 2'
else
call trexio_string_of_error(TREXIO_READONLY,str)
print *, trim(str)
call exit(1)
endif
rc = trexio_write_nucleus_num(trex_file, num)
if (rc == TREXIO_SUCCESS) then
write(*,*) 'SUCCESS WRITE NUM'
else
call trexio_string_of_error(TREXIO_READONLY,str)
print *, trim(str)
call exit(1)
endif
rc = trexio_write_nucleus_charge(trex_file, charge)
if (rc == TREXIO_SUCCESS) then
write(*,*) 'SUCCESS WRITE CHARGE'
else
call trexio_string_of_error(TREXIO_READONLY,str)
print *, trim(str)
call exit(1)
endif
rc = trexio_write_nucleus_coord(trex_file, coord)
if (rc == TREXIO_SUCCESS) then
write(*,*) 'SUCCESS WRITE COORD'
else
call trexio_string_of_error(TREXIO_READONLY,str)
print *, trim(str)
call exit(1)
endif
if (back_end == TREXIO_HDF5) rc = trexio_write_nucleus_label(trex_file, label_str, 4)
deallocate(label_str)
if (rc == TREXIO_SUCCESS) then
write(*,*) 'SUCCESS WRITE LABEL'
else
call trexio_string_of_error(TREXIO_READONLY,str)
print *, trim(str)
call exit(1)
endif
if (back_end == TREXIO_HDF5) rc = trexio_write_nucleus_point_group(trex_file, sym_str)
deallocate(sym_str)
if (rc == TREXIO_SUCCESS) then
write(*,*) 'SUCCESS WRITE POINT GROUP'
else
call trexio_string_of_error(TREXIO_READONLY,str)
print *, trim(str)
call exit(1)
endif
rc = trexio_has_nucleus_num(trex_file)
if (rc == TREXIO_SUCCESS) then
write(*,*) 'SUCCESS HAS 1'
else
call trexio_string_of_error(TREXIO_READONLY,str)
print *, trim(str)
call exit(1)
endif
rc = trexio_has_nucleus_coord(trex_file)
if (rc == TREXIO_SUCCESS) then
write(*,*) 'SUCCESS HAS 2'
else
call trexio_string_of_error(TREXIO_READONLY,str)
print *, trim(str)
call exit(1)
endif
rc = trexio_close(trex_file)
if (rc == TREXIO_SUCCESS) then
write(*,*) 'SUCCESS CLOSE'
else
call trexio_string_of_error(TREXIO_READONLY,str)
print *, trim(str)
call exit(1)
endif
! ================= 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
double precision :: charge(12)
double precision :: coord(3,12)
character :: label_str(128)
character(len=4) :: tmp_str
character(len=4) :: label(12)
character(len=32) :: sym_str
character*(128) :: str
num = 12
! ================= START OF TEST ===================== !
trex_file = trexio_open(file_name, 'r', back_end)
rc = trexio_read_nucleus_num(trex_file, num_read)
if (rc == TREXIO_SUCCESS .and. num_read == num) then
write(*,*) 'SUCCESS READ NUM'
else
call trexio_string_of_error(TREXIO_READONLY,str)
print *, trim(str)
call exit(1)
endif
rc = trexio_read_nucleus_charge(trex_file, charge)
if (rc == TREXIO_SUCCESS .and. (dabs(charge(11) - 1.d0) < 1.0D-8) ) then
write(*,*) 'SUCCESS READ CHARGE'
else
call trexio_string_of_error(TREXIO_READONLY,str)
print *, trim(str)
call exit(-1)
endif
rc = trexio_read_nucleus_coord(trex_file, coord)
if (rc == TREXIO_SUCCESS .and. (dabs(coord(2,1) - 1.39250319d0) < 1.0D-8) ) then
write(*,*) 'SUCCESS READ COORD'
else
call trexio_string_of_error(TREXIO_READONLY,str)
print *, trim(str)
call exit(-1)
endif
if (back_end == TREXIO_HDF5) then
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') ) then
write(*,*) 'SUCCESS READ LABEL'
else
call trexio_string_of_error(TREXIO_READONLY,str)
print *, trim(str)
call exit(-1)
endif
rc = trexio_read_nucleus_point_group(trex_file, sym_str)
write(*,*) sym_str(1:3)
if (rc == TREXIO_SUCCESS .and. (sym_str(1:3) == 'B3U') ) then
write(*,*) 'SUCCESS READ POINT GROUP'
else
call trexio_string_of_error(TREXIO_READONLY,str)
print *, trim(str)
call exit(-1)
endif
endif
rc = trexio_close(trex_file)
if (rc == TREXIO_SUCCESS) then
write(*,*) 'SUCCESS CLOSE'
else
call trexio_string_of_error(TREXIO_READONLY,str)
print *, trim(str)
call exit(1)
endif
! ================= END OF TEST ===================== !
end subroutine test_read
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