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working read_dset + structured test file [fortran]
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@ -49,13 +49,13 @@ fortran: libtrexio.so trexio_f.f90
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$(FC) $(FFLAGS) -c trexio_f.f90 -o trexio_f.o
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test: libtrexio.so test.c test.f90 trexio_f.o
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rm -f -r trexio_test/
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rm -f -r test_text_fort/
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$(CC) $(CFLAGS) $(INCLUDE) -Wl,-rpath,$(PWD) -L. test.c -ltrexio $(LIBS) -o test
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$(CC) $(CFLAGS) $(INCLUDE) -Wl,-rpath,$(PWD) -L. test.f90 -ltrexio $(LIBS) -o test_f
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clean:
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rm -f *.o libtrexio.so test test_*.h5 test_f
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rm -r trexio_test/
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rm -r test_text_fort/
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%.o: %.c $(HEADER_FILES)
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$(CC) $(CFLAGS) $(INCLUDE) -c $*.c -o $*.o
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122
src/test.f90
122
src/test.f90
@ -1,24 +1,31 @@
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program test_trexio
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use trexio
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call test_write()
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call test_read()
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end program test_trexio
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subroutine test_write()
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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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type(c_ptr) :: file1
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type(c_ptr) :: trex_file
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integer :: rc
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integer (c_int64_t) :: num
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type(c_ptr) :: num_test
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integer, pointer :: num_read
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integer, target :: num666
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real, dimension(12), target :: charge
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real, dimension(36) :: coord
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real, dimension(36), target :: coord
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type(c_ptr) :: charge_ptr
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real(c_double), pointer :: charge_cp(:)
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type(c_ptr) :: coord_ptr
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real(c_double), pointer :: coord_cp(:)
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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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@ -40,28 +47,101 @@ program test_trexio
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2.14171677 , 1.23652075 , 0.00000000 , &
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0.00000000 , 2.47304151 , 0.00000000 /)
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allocate(coord_cp(size(coord)))
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coord_cp = coord
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coord_ptr = c_loc(coord_cp)
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rc = 0
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trex_file = trexio_open('test_text_fort' // c_null_char, 'w', 1)
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! trex_file = trexio_open('test_hdf5_fort.h5' // c_null_char, 'w', 0)
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rc = trexio_write_nucleus_num(trex_file, num)
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if (rc == 0) write(*,*) 'SUCCESS WRITE NUM'
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rc = trexio_write_nucleus_charge(trex_file, charge_ptr)
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if (rc == 0) write(*,*) 'SUCCESS WRITE CHARGE'
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rc = trexio_write_nucleus_coord(trex_file, coord_ptr)
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if (rc == 0) write(*,*) 'SUCCESS WRITE COORD'
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rc = trexio_close(trex_file)
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if (rc == 0) write(*,*) 'SUCCESS CLOSE'
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! ---------------------------------- !
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! to modify fiels of existing file:
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! text backend -> open with 'w'
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! hdf5 backend -> open with 'a'
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! ---------------------------------- !
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trex_file = trexio_open('test_text_fort' // c_null_char, 'w', 1);
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! trex_file = trexio_open('test_hdf5_fort.h5' // c_null_char, 'a', 0)
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coord(1) = 666.666
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coord_cp = coord
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coord_ptr = c_loc(coord_cp)
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rc = trexio_write_nucleus_coord(trex_file,coord_ptr)
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if (rc == 0) write(*,*) 'SUCCESS MODIFY COORD'
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rc = trexio_close(trex_file)
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if (rc == 0) write(*,*) 'SUCCESS CLOSE 2'
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deallocate(charge_cp)
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deallocate(coord_cp)
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end subroutine test_write
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subroutine test_read()
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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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type(c_ptr) :: trex_file
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integer :: rc
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integer (c_int64_t) :: num
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type(c_ptr) :: num_test
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integer, pointer :: num_read
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integer, target :: num666
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real, dimension(12) :: charge
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type(c_ptr) :: charge_ptr
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real(c_double), pointer :: charge_read(:)
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num = 12
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charge = (/0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0. /)
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allocate(charge_read(size(charge)))
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charge_read = charge
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charge_ptr = c_loc(charge_read)
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rc = 0
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num_test = c_loc(num666)
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file1 = trexio_open('trexio_test' // c_null_char, 'w', 1)
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! file1 = trexio_open('test_fort.h5' // c_null_char, 'w', 0)
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rc = trexio_write_nucleus_num(file1, num)
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if (rc == 0) write(*,*) 'SUCCESS WRITE NUM'
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rc = trexio_write_nucleus_charge(file1, charge_ptr)
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if (rc == 0) write(*,*) 'SUCCESS WRITE CHARGE'
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rc = trexio_read_nucleus_num(file1, num_test)
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trex_file = trexio_open('test_text_fort' // c_null_char, 'r', 1)
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! trex_file = trexio_open('test_hdf5_fort.h5' // c_null_char, 'r', 0)
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rc = trexio_read_nucleus_num(trex_file, num_test)
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call c_f_pointer(num_test, num_read)
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if (rc == 0 .and. num_read == num) write(*,*) 'SUCCESS READ'
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if (rc == 0 .and. num_read == num) write(*,*) 'SUCCESS READ NUM'
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rc = trexio_close(file1)
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rc = trexio_read_nucleus_charge(trex_file, charge_ptr)
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call c_f_pointer(charge_ptr, charge_read, [num_read])
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if (rc == 0 .and. (abs (charge_read(11) - 1.0) < 1.0D-8) ) write(*,*) 'SUCCESS READ CHARGE'
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rc = trexio_close(trex_file)
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if (rc == 0) write(*,*) 'SUCCESS CLOSE'
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deallocate(charge_cp)
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deallocate(charge_read)
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end subroutine test_read
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end program test_trexio
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