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mirror of https://github.com/TREX-CoE/trexio.git synced 2024-12-22 20:35:44 +01:00

working read_dset + structured test file [fortran]

This commit is contained in:
q-posev 2021-03-24 11:14:47 +01:00
parent 4bdd6ea8f3
commit 8d3b35736c
2 changed files with 103 additions and 23 deletions

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@ -49,13 +49,13 @@ fortran: libtrexio.so trexio_f.f90
$(FC) $(FFLAGS) -c trexio_f.f90 -o trexio_f.o
test: libtrexio.so test.c test.f90 trexio_f.o
rm -f -r trexio_test/
rm -f -r test_text_fort/
$(CC) $(CFLAGS) $(INCLUDE) -Wl,-rpath,$(PWD) -L. test.c -ltrexio $(LIBS) -o test
$(CC) $(CFLAGS) $(INCLUDE) -Wl,-rpath,$(PWD) -L. test.f90 -ltrexio $(LIBS) -o test_f
clean:
rm -f *.o libtrexio.so test test_*.h5 test_f
rm -r trexio_test/
rm -r test_text_fort/
%.o: %.c $(HEADER_FILES)
$(CC) $(CFLAGS) $(INCLUDE) -c $*.c -o $*.o

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@ -1,24 +1,31 @@
program test_trexio
use trexio
call test_write()
call test_read()
end program test_trexio
subroutine test_write()
use trexio
use, intrinsic :: iso_c_binding
implicit none
type(c_ptr) :: file1
type(c_ptr) :: trex_file
integer :: rc
integer (c_int64_t) :: num
type(c_ptr) :: num_test
integer, pointer :: num_read
integer, target :: num666
real, dimension(12), target :: charge
real, dimension(36) :: coord
real, dimension(36), target :: coord
type(c_ptr) :: charge_ptr
real(c_double), pointer :: charge_cp(:)
type(c_ptr) :: coord_ptr
real(c_double), pointer :: coord_cp(:)
num = 12
charge = (/6., 6., 6., 6., 6., 6., 1., 1., 1., 1., 1., 1. /)
@ -40,28 +47,101 @@ program test_trexio
2.14171677 , 1.23652075 , 0.00000000 , &
0.00000000 , 2.47304151 , 0.00000000 /)
allocate(coord_cp(size(coord)))
coord_cp = coord
coord_ptr = c_loc(coord_cp)
rc = 0
trex_file = trexio_open('test_text_fort' // c_null_char, 'w', 1)
! trex_file = trexio_open('test_hdf5_fort.h5' // c_null_char, 'w', 0)
rc = trexio_write_nucleus_num(trex_file, num)
if (rc == 0) write(*,*) 'SUCCESS WRITE NUM'
rc = trexio_write_nucleus_charge(trex_file, charge_ptr)
if (rc == 0) write(*,*) 'SUCCESS WRITE CHARGE'
rc = trexio_write_nucleus_coord(trex_file, coord_ptr)
if (rc == 0) write(*,*) 'SUCCESS WRITE COORD'
rc = trexio_close(trex_file)
if (rc == 0) write(*,*) 'SUCCESS CLOSE'
! ---------------------------------- !
! to modify fiels of existing file:
! text backend -> open with 'w'
! hdf5 backend -> open with 'a'
! ---------------------------------- !
trex_file = trexio_open('test_text_fort' // c_null_char, 'w', 1);
! trex_file = trexio_open('test_hdf5_fort.h5' // c_null_char, 'a', 0)
coord(1) = 666.666
coord_cp = coord
coord_ptr = c_loc(coord_cp)
rc = trexio_write_nucleus_coord(trex_file,coord_ptr)
if (rc == 0) write(*,*) 'SUCCESS MODIFY COORD'
rc = trexio_close(trex_file)
if (rc == 0) write(*,*) 'SUCCESS CLOSE 2'
deallocate(charge_cp)
deallocate(coord_cp)
end subroutine test_write
subroutine test_read()
use trexio
use, intrinsic :: iso_c_binding
implicit none
type(c_ptr) :: trex_file
integer :: rc
integer (c_int64_t) :: num
type(c_ptr) :: num_test
integer, pointer :: num_read
integer, target :: num666
real, dimension(12) :: charge
type(c_ptr) :: charge_ptr
real(c_double), pointer :: charge_read(:)
num = 12
charge = (/0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0. /)
allocate(charge_read(size(charge)))
charge_read = charge
charge_ptr = c_loc(charge_read)
rc = 0
num_test = c_loc(num666)
file1 = trexio_open('trexio_test' // c_null_char, 'w', 1)
! file1 = trexio_open('test_fort.h5' // c_null_char, 'w', 0)
rc = trexio_write_nucleus_num(file1, num)
if (rc == 0) write(*,*) 'SUCCESS WRITE NUM'
rc = trexio_write_nucleus_charge(file1, charge_ptr)
if (rc == 0) write(*,*) 'SUCCESS WRITE CHARGE'
rc = trexio_read_nucleus_num(file1, num_test)
trex_file = trexio_open('test_text_fort' // c_null_char, 'r', 1)
! trex_file = trexio_open('test_hdf5_fort.h5' // c_null_char, 'r', 0)
rc = trexio_read_nucleus_num(trex_file, num_test)
call c_f_pointer(num_test, num_read)
if (rc == 0 .and. num_read == num) write(*,*) 'SUCCESS READ'
if (rc == 0 .and. num_read == num) write(*,*) 'SUCCESS READ NUM'
rc = trexio_close(file1)
rc = trexio_read_nucleus_charge(trex_file, charge_ptr)
call c_f_pointer(charge_ptr, charge_read, [num_read])
if (rc == 0 .and. (abs (charge_read(11) - 1.0) < 1.0D-8) ) write(*,*) 'SUCCESS READ CHARGE'
rc = trexio_close(trex_file)
if (rc == 0) write(*,*) 'SUCCESS CLOSE'
deallocate(charge_cp)
deallocate(charge_read)
end subroutine test_read
end program test_trexio