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https://github.com/TREX-CoE/trexio.git
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Add get_int64_num function
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q-posev
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5ca632af2d
commit
c1131347a8
@ -4336,15 +4336,16 @@ def delete_$group$(trexio_file) -> None:
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This section concerns API calls related to Slater determinants.
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| Function name | Description |
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|--------------------------------------------+----------------------------------------|
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| ~trexio_has_determinant_coefficient~ | Check if an attribute exists in a file |
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| ~trexio_has_determinant_list~ | Check if an attribute exists in a file |
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| ~trexio_write_determinant_coefficient~ | Write an attribute |
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| ~trexio_write_determinant_list~ | Write an attribute |
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| ~trexio_read_determinant_coefficient~ | Read an attribute |
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| ~trexio_read_determinant_list~ | Read an attribute |
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| ~trexio_read_determinant_coefficient_size~ | Get the number of the coefficients |
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| Function name | Description |
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|--------------------------------------------+----------------------------------------------------|
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| ~trexio_has_determinant_coefficient~ | Check if an attribute exists in a file |
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| ~trexio_has_determinant_list~ | Check if an attribute exists in a file |
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| ~trexio_write_determinant_coefficient~ | Write an attribute |
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| ~trexio_write_determinant_list~ | Write an attribute |
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| ~trexio_read_determinant_coefficient~ | Read an attribute |
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| ~trexio_read_determinant_list~ | Read an attribute |
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| ~trexio_read_determinant_coefficient_size~ | Get the number of the coefficients |
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| ~trexio_get_int64_num~ | Get the number of int64 bit fields per determinant |
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*** C source code
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@ -4360,6 +4361,31 @@ trexio_exit_code trexio_write_safe_determinant_list(trexio_t* const file, const
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trexio_exit_code trexio_write_determinant_coefficient(trexio_t* const file, const int64_t offset_file, const int64_t buffer_size, const double* dset);
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trexio_exit_code trexio_write_safe_determinant_coefficient(trexio_t* const file, const int64_t offset_file, const int64_t buffer_size, const double* dset_in, const int64_t dim_in);
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trexio_exit_code trexio_read_determinant_coefficient_size(trexio_t* const file, int64_t* const size_max);
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trexio_exit_code trexio_get_int64_num(trexio_t* const file, int32_t* const num);
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#+end_src
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#+begin_src c :tangle read_determinant_front.c
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trexio_exit_code
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trexio_get_int64_num(trexio_t* const file, int32_t* const num)
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{
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if (file == NULL) return TREXIO_INVALID_ARG_1;
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if (num == NULL) return TREXIO_INVALID_ARG_2;
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/* Read the number of mos */
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int64_t mo_num = 0L;
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trexio_exit_code rc = trexio_read_mo_num_64(file, &mo_num);
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if (rc != TREXIO_SUCCESS) return rc;
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if (mo_num == 0L) return TREXIO_INVALID_NUM;
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/* Compute how many integer numbers is needed to represent a determinant */
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int32_t int_num = 0;
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int_num = (mo_num - 1L)/64 + 1;
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*num = int_num;
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return TREXIO_SUCCESS;
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}
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#+end_src
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#+begin_src c :tangle read_determinant_front.c
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@ -4371,17 +4397,10 @@ trexio_read_determinant_list (trexio_t* const file, const int64_t offset_file, i
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if (dset == NULL) return TREXIO_INVALID_ARG_2;
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if (trexio_has_determinant_list(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING;
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trexio_exit_code rc;
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/* Read the number of mos */
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int64_t mo_num = 0L;
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rc = trexio_read_mo_num_64(file, &mo_num);
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/* Get the number of int bit fields per determinant */
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int32_t int_num = 0;
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trexio_exit_code rc = trexio_get_int64_num(file, &int_num);
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if (rc != TREXIO_SUCCESS) return rc;
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if (mo_num == 0L) return TREXIO_INVALID_NUM;
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/* Compute how many integer numbers is needed to represent a determinant */
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uint32_t int_num = 0;
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int_num = (mo_num - 1)/64 + 1;
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uint32_t rank = 2;
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uint64_t det_size = (uint64_t) (*buffer_size_read);
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@ -4419,10 +4438,10 @@ trexio_read_determinant_list (trexio_t* const file, const int64_t offset_file, i
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if (rc == TREXIO_END) *buffer_size_read = eof_read_size;
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return rc;
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}
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#+end_src
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#+begin_src c :tangle read_determinant_front.c
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trexio_exit_code
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trexio_read_determinant_coefficient (trexio_t* const file, const int64_t offset_file, int64_t* const buffer_size_read, double* const dset)
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{
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@ -4469,13 +4488,14 @@ trexio_read_determinant_coefficient (trexio_t* const file, const int64_t offset_
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if (rc == TREXIO_END) *buffer_size_read = eof_read_size;
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return rc;
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}
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#+end_src
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#+begin_src c :tangle read_determinant_front.c
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trexio_exit_code
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trexio_read_determinant_coefficient_size(trexio_t* const file, int64_t* const size_max)
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{
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if (file == NULL) return TREXIO_INVALID_ARG_1;
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if (size_max == NULL) return TREXIO_INVALID_ARG_2;
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if (trexio_has_determinant_coefficient(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING;
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@ -4502,7 +4522,9 @@ trexio_read_determinant_coefficient_size(trexio_t* const file, int64_t* const si
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return TREXIO_FAILURE; /* Impossible case */
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}
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}
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#+end_src
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#+begin_src c :tangle read_determinant_front.c
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trexio_exit_code
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trexio_read_safe_determinant_list (trexio_t* const file, const int64_t offset_file, int64_t* const buffer_size_read, int64_t* const dset_out, const int64_t dim_out)
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{
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@ -4524,17 +4546,10 @@ trexio_write_determinant_list (trexio_t* const file, const int64_t offset_file,
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if (file == NULL) return TREXIO_INVALID_ARG_1;
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if (dset == NULL) return TREXIO_INVALID_ARG_2;
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trexio_exit_code rc;
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/* Read the number of mos */
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int64_t mo_num = 0L;
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rc = trexio_read_mo_num_64(file, &mo_num);
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/* Get the number of int bit fields per determinant */
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int32_t int_num = 0;
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trexio_exit_code rc = trexio_get_int64_num(file, &int_num);
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if (rc != TREXIO_SUCCESS) return rc;
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if (mo_num == 0L) return TREXIO_INVALID_NUM;
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/* Compute how many integer numbers is needed to represent a determinant */
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uint32_t int_num = 0;
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int_num = (mo_num - 1)/64 + 1;
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uint32_t rank = 2;
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uint64_t dims[2] = {buffer_size, int_num*2UL};
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@ -4587,7 +4602,9 @@ trexio_write_determinant_list (trexio_t* const file, const int64_t offset_file,
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return TREXIO_SUCCESS;
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}
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#+end_src
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#+begin_src c :tangle write_determinant_front.c
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trexio_exit_code
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trexio_write_determinant_coefficient (trexio_t* const file, const int64_t offset_file, const int64_t buffer_size, const double* dset)
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{
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@ -4623,7 +4640,9 @@ trexio_write_determinant_coefficient (trexio_t* const file, const int64_t offset
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return TREXIO_FAILURE;
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}
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#+end_src
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#+begin_src c :tangle write_determinant_front.c
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trexio_exit_code
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trexio_write_safe_determinant_list (trexio_t* const file, const int64_t offset_file, const int64_t buffer_size, const int64_t* dset_in, const int64_t dim_in)
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{
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@ -4836,6 +4855,15 @@ interface
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integer(c_int64_t), intent(in), value :: trex_file
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end function trexio_has_determinant_coefficient
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end interface
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interface
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integer(trexio_exit_code) function trexio_get_int64_num (trex_file, num) bind(C)
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use, intrinsic :: iso_c_binding
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import
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integer(c_int64_t), intent(in), value :: trex_file
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integer(c_int32_t), intent(out) :: num
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end function trexio_get_int64_num
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end interface
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#+end_src
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*** Python interface
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@ -4909,6 +4937,7 @@ def write_determinant_list(trexio_file: File, offset_file: int, buffer_size: int
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if rc != TREXIO_SUCCESS:
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raise Error(rc)
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def write_determinant_coefficient(trexio_file: File, offset_file: int, buffer_size: int, coefficients: list) -> None:
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"""Write the determinant coefficients in the TREXIO file.
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@ -4996,8 +5025,7 @@ def read_determinant_list(trexio_file: File, offset_file: int, buffer_size: int)
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# read the number of determinants already in the file
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det_num = read_determinant_num(trexio_file)
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# calculate the int_num (number of int bit fields per determinant)
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mo_num = read_mo_num(trexio_file)
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int_num = 2*int((mo_num-1)/64+1)
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int_num = 2 * get_int64_num(trexio_file)
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# additional modification needed to avoid allocating more memory than needed if EOF will be reached during read
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overflow = offset_file + buffer_size - det_num
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@ -5026,6 +5054,7 @@ def read_determinant_list(trexio_file: File, offset_file: int, buffer_size: int)
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return (dets_reshaped, n_int_read, eof_flag)
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def read_determinant_coefficient(trexio_file: File, offset_file: int, buffer_size: int) -> tuple:
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"""Read determinant_coefficient from the TREXIO file.
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@ -5111,8 +5140,27 @@ def read_determinant_coefficient_size(trexio_file) -> int:
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raise Error(rc)
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return num
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#+end_src
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def get_int64_num(trexio_file) -> int:
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"""Compute the number of int64 bit fields corresponding to the TREXIO file.
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Parameter is a ~TREXIO File~ object that has been created by a call to ~open~ function.
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Returns:
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~num~: int
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Number of int64 bit fields per determinant.
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Raises:
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- Exception from AssertionError if TREXIO return code ~rc~ is different from TREXIO_SUCCESS and prints the error message using trexio_string_of_error.
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- Exception from some other error (e.g. RuntimeError).
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"""
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rc, num = pytr.trexio_get_int64_num(trexio_file.pytrexio_s)
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if rc != TREXIO_SUCCESS:
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raise Error(rc)
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return num
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#+end_src
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#+begin_src python :tangle has_determinant_front.py
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@ -5135,6 +5183,7 @@ def has_determinant_list(trexio_file) -> bool:
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return rc == TREXIO_SUCCESS
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def has_determinant_coefficient(trexio_file) -> bool:
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"""Check that determinant_coefficient exists in the TREXIO file.
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