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https://github.com/TREX-CoE/trexio.git
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Merge branch 'det-checks' into debug_flags
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commit
4bd147415c
10
configure.ac
10
configure.ac
@ -42,7 +42,11 @@ AC_SUBST([UNAME])
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## -------------------
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# Fortran API [default: --with-fortran], do not disable in the dev mode
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FCFLAGS_SAVE="$FCFLAGS"
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AC_PROG_FC
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# Removing -O2 from FCFLAGS
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FCFLAGS="$FCFLAGS_SAVE -g"
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AC_ARG_WITH(fortran, [AS_HELP_STRING([--without-fortran],[do not test and install the Fortran API])], ok=$withval, ok=yes)
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AS_IF([test "$ok" = "yes"],[
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AC_FC_FREEFORM
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@ -79,9 +83,9 @@ AC_PROG_LN_S
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AC_PROG_GREP
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AS_CASE([$CC],
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[*gcc*], [CFLAGS="$CFLAGS -g -fPIC"],
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[*clang*], [CFLAGS="$CFLAGS -g -fPIC"],
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[*icc*], [CFLAGS="$CFLAGS -g -fPIC"],
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[*gcc*], [CFLAGS="$CFLAGS -fPIC"],
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[*clang*], [CFLAGS="$CFLAGS -fPIC"],
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[*icc*], [CFLAGS="$CFLAGS -fPIC"],
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[])
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# Check if `cp -r -n` works, otherwise use `cp -r`
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@ -5241,11 +5241,7 @@ end interface
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integer(c_int32_t), intent(in), value :: max_str_len
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character(len=*), intent(in) :: str
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character(len=len_trim(str)+1) :: str_c
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str_c = trim(str) // c_null_char
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trexio_write_$group_str$ = trexio_write_$group_str$_c(trex_file, str_c, max_str_len)
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trexio_write_$group_str$ = trexio_write_$group_str$_c(trex_file, trim(str) // c_null_char, max_str_len)
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end function trexio_write_$group_str$
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#+end_src
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@ -6786,11 +6782,9 @@ contains
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character, intent(in), value :: mode
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integer(trexio_back_end_t), intent(in), value :: back_end
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integer(trexio_exit_code), intent(out) :: rc_open
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character(len=len_trim(filename)+1) :: filename_c
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integer(trexio_exit_code) :: rc
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filename_c = trim(filename) // c_null_char
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trexio_open = trexio_open_c(filename_c, mode, back_end, rc_open)
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trexio_open = trexio_open_c(trim(filename) // c_null_char, mode, back_end, rc_open)
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if (trexio_open == 0_8 .or. rc_open /= TREXIO_SUCCESS) then
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return
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endif
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@ -6810,10 +6804,8 @@ contains
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integer(trexio_exit_code) function trexio_inquire (filename)
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implicit none
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character(len=*), intent(in) :: filename
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character(len=len_trim(filename)+1) :: filename_c
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filename_c = trim(filename) // c_null_char
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trexio_inquire = trexio_inquire_c(filename_c)
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trexio_inquire = trexio_inquire_c(trim(filename) // c_null_char)
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end function trexio_inquire
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#+end_src
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@ -6824,12 +6816,8 @@ contains
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implicit none
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character(len=*), intent(in) :: source
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character(len=*), intent(in) :: destination
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character(len=len_trim(source)+1) :: source_c
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character(len=len_trim(destination)+1) :: destination_c
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source_c = trim(source) // c_null_char
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destination_c = trim(destination) // c_null_char
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trexio_cp = trexio_cp_c(source_c, destination_c)
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trexio_cp = trexio_cp_c(trim(source) // c_null_char, trim(destination) // c_null_char)
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end function trexio_cp
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#+end_src
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@ -5,6 +5,7 @@ program test_trexio
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integer :: rc
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logical :: have_hdf5
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character*(64) :: trexio_file1, trexio_file2
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print'(a)' , "============================================"
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print'(a,a)' , " TREXIO VERSION STRING : ", TREXIO_PACKAGE_VERSION
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@ -14,20 +15,40 @@ program test_trexio
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rc = trexio_info()
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call system('rm -f -- test_write_f.dir/*.txt test_write_f.dir/*.txt.size test_write_f.dir/.lock ' &
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// 'test_write_f2.dir/*.txt test_write_f2.dir/*.txt.size test_write_f2.dir/.lock && ' &
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// 'rm -fd -- test_write_f.dir test_write_f2.dir')
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print *, 'call test_write(''test_write_f.dir'', TREXIO_TEXT)'
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call test_write('test_write_f.dir', TREXIO_TEXT)
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rc = trexio_cp('test_write_f.dir', 'test_write_f2.dir')
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call trexio_assert(rc, TREXIO_SUCCESS)
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print *, 'call test_read(''test_write_f2.dir'', TREXIO_TEXT)'
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call test_read('test_write_f2.dir', TREXIO_TEXT)
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call system('rm -f -- test_write_f.dir/*.txt test_write_f.dir/*.txt.size test_write_f.dir/.lock ' &
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// 'test_write_f2.dir/*.txt test_write_f2.dir/*.txt.size test_write_f2.dir/.lock && ' &
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// 'rm -fd -- test_write_f.dir test_write_f2.dir')
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trexio_file1 = 'test_write_f.dir'
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trexio_file2 = 'test_write_f2.dir'
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call test_read_void('test_write_f.dir', TREXIO_TEXT)
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call system('rm -f -- '//trim(trexio_file1)//'/*.txt')
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call system('rm -f -- '//trim(trexio_file1)//'/*.txt.size')
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call system('rm -f -- '//trim(trexio_file1)//'/.lock ')
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call system('rm -rf -- '//trim(trexio_file1))
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call system('rm -f -- '//trim(trexio_file2)//'/*.txt')
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call system('rm -f -- '//trim(trexio_file2)//'/*.txt.size')
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call system('rm -f -- '//trim(trexio_file2)//'/.lock ')
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call system('rm -rf -- '//trim(trexio_file2))
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print *, 'call test_write'
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call test_write('test_write_f.dir', TREXIO_TEXT)
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rc = trexio_cp(trexio_file1, trexio_file2)
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call trexio_assert(rc, TREXIO_SUCCESS)
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print *, 'call test_read'
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call test_read(trexio_file2, TREXIO_TEXT)
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call system('rm -f -- '//trim(trexio_file1)//'/*.txt')
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call system('rm -f -- '//trim(trexio_file1)//'/*.txt.size')
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call system('rm -f -- '//trim(trexio_file1)//'/.lock ')
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call system('rm -rf -- '//trim(trexio_file1))
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call system('rm -f -- '//trim(trexio_file2)//'/*.txt')
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call system('rm -f -- '//trim(trexio_file2)//'/*.txt.size')
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call system('rm -f -- '//trim(trexio_file2)//'/.lock ')
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call system('rm -rf -- '//trim(trexio_file2))
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print *, 'call test_read_void'
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call test_read_void(trexio_file1, TREXIO_TEXT)
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! No way to conditionally check whether compilation was done with HDF5
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! So temporarily disable the test for HDF5 back end at the moment
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@ -69,14 +90,14 @@ subroutine test_write(file_name, back_end)
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double precision :: charge(12)
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double precision :: coord(3,12)
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character(len=32), allocatable :: sym_str
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character(len=32) :: sym_str
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character(len=8), allocatable :: label(:)
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double precision, allocatable :: energy(:)
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integer , allocatable :: spin(:)
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! sparse data
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integer(4) :: index_sparse_ao_2e_int_eri(4,100)
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double precision :: value_sparse_ao_2e_int_eri(100)
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integer(4), allocatable :: index_sparse_ao_2e_int_eri(:,:)
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double precision, allocatable :: value_sparse_ao_2e_int_eri(:)
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! determinants
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integer :: nup, ndn
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@ -90,9 +111,11 @@ subroutine test_write(file_name, back_end)
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integer :: state_id
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buf_size_sparse = 100/n_buffers
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buf_size_det = 50/n_buffers
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allocate(index_sparse_ao_2e_int_eri(4,100), value_sparse_ao_2e_int_eri(100))
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! fill sparse indices and values
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do i = 1, 100
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index_sparse_ao_2e_int_eri(1,i) = 4*i - 3
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@ -105,8 +128,9 @@ subroutine test_write(file_name, back_end)
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! fill determinant list
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nup = 8
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ndn = 6
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det_occ(1:8,1) = (/ 1, 2, 3, 4, 76, 128, 129, 143 /)
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det_occ(1:6,2) = (/ 1, 3, 4, 80, 81, 139 /)
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det_occ = 0
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det_occ(1:nup,1) = (/ 1, 2, 3, 4, 76, 128, 129, 143 /)
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det_occ(1:ndn,2) = (/ 1, 3, 4, 80, 81, 139 /)
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do i = 1, 50
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rc = trexio_to_bitfield_list(det_occ(1:8,1), nup, det_list(1:,i), 8)
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call trexio_assert(rc, TREXIO_SUCCESS)
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@ -207,7 +231,6 @@ subroutine test_write(file_name, back_end)
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call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS WRITE LABEL')
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rc = trexio_write_nucleus_point_group(trex_file, sym_str, 32)
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deallocate(sym_str)
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call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS WRITE POINT GROUP')
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rc = trexio_write_basis_shell_num(trex_file, basis_shell_num)
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@ -264,6 +287,7 @@ subroutine test_write(file_name, back_end)
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call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS WRITE DET LIST')
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offset = offset + buf_size_det
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enddo
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deallocate(index_sparse_ao_2e_int_eri, value_sparse_ao_2e_int_eri)
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rc = trexio_has_nucleus_num(trex_file)
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call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS HAS 1')
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