TREX/trexio
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enhanced fortran interface

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q-posev 2021-03-29 14:34:41 +02:00
parent 18c6fb845f
commit 679c462d63
3 changed files with 27 additions and 15 deletions
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2
src/Makefile
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@ -58,7 +58,7 @@ test_c: libtrexio.so test.c
$(CC) $(CFLAGS) $(INCLUDE) -Wl,-rpath,$(PWD) -L. test.c -ltrexio $(LIBS) -o test_c $(CC) $(CFLAGS) $(INCLUDE) -Wl,-rpath,$(PWD) -L. test.c -ltrexio $(LIBS) -o test_c
test_f: libtrexio.so test.f90 trexio_f.o test_f: libtrexio.so test.f90 trexio_f.o
$(CC) $(CFLAGS) $(INCLUDE) -Wl,-rpath,$(PWD) -L. test.f90 trexio_f.o -ltrexio $(LIBS) -o test_f $(FC) $(FFLAGS) $(INCLUDE) -Wl,-rpath,$(PWD) -L. test.f90 trexio_f.o -ltrexio $(LIBS) -o test_f
test: test_c test_f test: test_c test_f
$(RM) -r trexio_test $(RM) -r trexio_test

14
src/templates_front/templator_front.org
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@ -22,6 +22,20 @@ module trexio
integer, parameter :: TREXIO_TEXT = 1 integer, parameter :: TREXIO_TEXT = 1
! integer, parameter :: TREXIO_JSON = 2 ! integer, parameter :: TREXIO_JSON = 2
integer, parameter :: TREXIO_INVALID_BACK_END = 3 integer, parameter :: TREXIO_INVALID_BACK_END = 3
integer, parameter :: TREXIO_FAILURE = -1
integer, parameter :: TREXIO_SUCCESS = 0
integer, parameter :: TREXIO_INVALID_ARG_1 = 1
integer, parameter :: TREXIO_INVALID_ARG_2 = 2
integer, parameter :: TREXIO_INVALID_ARG_3 = 3
integer, parameter :: TREXIO_INVALID_ARG_4 = 4
integer, parameter :: TREXIO_INVALID_ARG_5 = 5
integer, parameter :: TREXIO_END = 10
integer, parameter :: TREXIO_READONLY = 11
integer, parameter :: TREXIO_ERRNO = 12
integer, parameter :: TREXIO_INVALID_ID = 20
integer, parameter :: TREXIO_ALLOCATION_FAILED = 21
integer, parameter :: TREXIO_INVALID_NUM = 22
#+end_src #+end_src

26
src/test.f90
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@ -8,7 +8,6 @@ end program test_trexio
subroutine test_write() subroutine test_write()
use trexio use trexio
use, intrinsic :: iso_c_binding
implicit none implicit none
integer(8) :: trex_file integer(8) :: trex_file
@ -35,19 +34,19 @@ subroutine test_write()
0.00000000 , 2.47304151 , 0.00000000 /) 0.00000000 , 2.47304151 , 0.00000000 /)
! trex_file = trexio_open('trexio_test_fort', 'w', TREXIO_TEXT) ! trex_file = trexio_open('trexio_test_fort', 'w', TREXIO_TEXT)
trex_file = trexio_open('test_hdf5_fort.h5', 'w', TREXIO_HDF5) trex_file = trexio_open('test_hdf5_fort.h5', 'w', TREXIO_HDF5)
rc = trexio_write_nucleus_num(trex_file, num) rc = trexio_write_nucleus_num(trex_file, num)
if (rc == 0) write(*,*) 'SUCCESS WRITE NUM' if (rc == TREXIO_SUCCESS) write(*,*) 'SUCCESS WRITE NUM'
rc = trexio_write_nucleus_charge(trex_file, charge) rc = trexio_write_nucleus_charge(trex_file, charge)
if (rc == 0) write(*,*) 'SUCCESS WRITE CHARGE' if (rc == TREXIO_SUCCESS) write(*,*) 'SUCCESS WRITE CHARGE'
rc = trexio_write_nucleus_coord(trex_file, coord) rc = trexio_write_nucleus_coord(trex_file, coord)
if (rc == 0) write(*,*) 'SUCCESS WRITE COORD' if (rc == TREXIO_SUCCESS) write(*,*) 'SUCCESS WRITE COORD'
rc = trexio_close(trex_file) rc = trexio_close(trex_file)
if (rc == 0) write(*,*) 'SUCCESS CLOSE' if (rc == TREXIO_SUCCESS) write(*,*) 'SUCCESS CLOSE'
! ---------------------------------- ! ! ---------------------------------- !
! to modify fiels of existing file: ! to modify fiels of existing file:
@ -61,17 +60,16 @@ subroutine test_write()
! coord(1) = 666.666 ! coord(1) = 666.666
! rc = trexio_write_nucleus_coord(trex_file,coord) ! rc = trexio_write_nucleus_coord(trex_file,coord)
! if (rc == 0) write(*,*) 'SUCCESS MODIFY COORD' ! if (rc == TREXIO_SUCCESS) write(*,*) 'SUCCESS MODIFY COORD'
! rc = trexio_close(trex_file) ! rc = trexio_close(trex_file)
! if (rc == 0) write(*,*) 'SUCCESS CLOSE' ! if (rc == TREXIO_SUCCESS) write(*,*) 'SUCCESS CLOSE'
end subroutine test_write end subroutine test_write
subroutine test_read() subroutine test_read()
use trexio use trexio
use, intrinsic :: iso_c_binding
implicit none implicit none
integer(8) :: trex_file integer(8) :: trex_file
@ -80,7 +78,7 @@ subroutine test_read()
integer(8) :: num, num_read integer(8) :: num, num_read
double precision :: charge(12) double precision :: charge(12)
double precision :: coord(36) double precision :: coord(3,12)
num = 12 num = 12
@ -89,18 +87,18 @@ subroutine test_read()
rc = trexio_read_nucleus_num(trex_file, num_read) rc = trexio_read_nucleus_num(trex_file, num_read)
if (rc == 0 .and. num_read == num) write(*,*) 'SUCCESS READ NUM' if (rc == TREXIO_SUCCESS .and. num_read == num) write(*,*) 'SUCCESS READ NUM'
rc = trexio_read_nucleus_charge(trex_file, charge) rc = trexio_read_nucleus_charge(trex_file, charge)
if (rc == 0 .and. (abs (charge(11) - 1.0) < 1.0D-8) ) write(*,*) 'SUCCESS READ 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) rc = trexio_read_nucleus_coord(trex_file, coord)
if (rc == 0 .and. (abs (coord(2) - 1.39250319) < 1.0D-8) ) write(*,*) 'SUCCESS READ COORD' if (rc == TREXIO_SUCCESS .and. (abs (coord(2,1) - 1.39250319) < 1.0D-8) ) write(*,*) 'SUCCESS READ COORD'
rc = trexio_close(trex_file) rc = trexio_close(trex_file)
if (rc == 0) write(*,*) 'SUCCESS CLOSE' if (rc == TREXIO_SUCCESS) write(*,*) 'SUCCESS CLOSE'
end subroutine test_read end subroutine test_read