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better test [fortran]

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This commit is contained in:
q-posev 2021-03-24 17:22:58 +01:00
parent 81810669ab
commit 91fdbf20df
1 changed files with 9 additions and 10 deletions
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19
src/test.f90
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@ -13,18 +13,14 @@ subroutine test_write()
integer(8) :: trex_file integer(8) :: trex_file
integer :: rc integer :: rc = 1
integer(8) :: num integer(8) :: num
double precision :: charge(12) double precision :: charge(12)
double precision :: coord(36) double precision :: coord(36)
rc = 0
num = 12 num = 12
charge = (/6., 6., 6., 6., 6., 6., 1., 1., 1., 1., 1., 1. /) charge = (/6., 6., 6., 6., 6., 6., 1., 1., 1., 1., 1., 1. /)
coord = (/ 0.00000000 , 1.39250319 , 0.00000000 , & coord = (/ 0.00000000 , 1.39250319 , 0.00000000 , &
-1.20594314 , 0.69625160 , 0.00000000 , & -1.20594314 , 0.69625160 , 0.00000000 , &
-1.20594314 , -0.69625160 , 0.00000000 , & -1.20594314 , -0.69625160 , 0.00000000 , &
@ -59,8 +55,8 @@ subroutine test_write()
! hdf5 backend -> open with 'a' ! hdf5 backend -> open with 'a'
! ---------------------------------- ! ! ---------------------------------- !
! trex_file = trexio_open('test_text_fort' // c_null_char, 'w', TREXIO_TEXT); !! trex_file = trexio_open('test_text_fort', 'w', TREXIO_TEXT);
! trex_file = trexio_open('test_hdf5_fort.h5' // c_null_char, 'a', TREXIO_HDF5) !! trex_file = trexio_open('test_hdf5_fort.h5', 'a', TREXIO_HDF5)
! coord(1) = 666.666 ! coord(1) = 666.666
@ -80,15 +76,14 @@ subroutine test_read()
integer(8) :: trex_file integer(8) :: trex_file
integer :: rc integer :: rc = 1
integer(8) :: num, num_read integer(8) :: num, num_read
double precision :: charge(12) double precision :: charge(12)
double precision :: coord(36)
num = 12 num = 12
rc = 0
! trex_file = trexio_open('test_text_fort', 'r', TREXIO_TEXT) ! trex_file = trexio_open('test_text_fort', 'r', TREXIO_TEXT)
trex_file = trexio_open('test_hdf5_fort.h5', 'r', TREXIO_HDF5) trex_file = trexio_open('test_hdf5_fort.h5', 'r', TREXIO_HDF5)
@ -100,6 +95,10 @@ subroutine test_read()
if (rc == 0 .and. (abs (charge(11) - 1.0) < 1.0D-8) ) write(*,*) 'SUCCESS READ CHARGE' if (rc == 0 .and. (abs (charge(11) - 1.0) < 1.0D-8) ) write(*,*) 'SUCCESS READ CHARGE'
rc = trexio_read_nucleus_coord(trex_file, coord)
if (rc == 0 .and. (abs (coord(2) - 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 == 0) write(*,*) 'SUCCESS CLOSE'