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Moved popcount and trailz in private header
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@ -73,6 +73,8 @@ typedef int32_t trexio_exit_code;
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<<header>>
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#ifndef _TREXIO_PRIVATE_H
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#define _TREXIO_PRIVATE_H
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#include "trexio.h"
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#+end_src
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** Fortran
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@ -5219,46 +5221,13 @@ def has_determinant_coefficient(trexio_file) -> bool:
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#+begin_src c :tangle prefix_front.h
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trexio_exit_code trexio_info(void);
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trexio_exit_code trexio_mark_safety(trexio_t* const file, const int32_t safety_flag);
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#+end_src
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#+begin_src c :tangle prefix_front.h
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typedef int64_t bitfield_t;
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#define ORBITAL_SHIFT 1
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#define INT_SIZE 64
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#define NORB_PER_INT ( 8*sizeof(bitfield_t) )
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/* Popcount and trailz */
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#if INT_SIZE == 64
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extern int __builtin_popcountll (unsigned long long x_0);
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#define popcnt(X) __builtin_popcountll((unsigned long long) X)
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extern int __builtin_ctzll (unsigned long long x_0);
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#define trailz(X) __builtin_ctzll((unsigned long long) X)
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#elif INT_SIZE == 32
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extern int __builtin_popcountl (unsigned long x_0);
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#define popcnt(X) __builtin_popcountl((unsigned long) X)
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extern int __builtin_ctzl(unsigned long x_0);
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#define trailz(X) __builtin_ctzl((unsigned long) X)
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#elif INT_SIZE == 16
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extern int __builtin_popcount (unsigned int x_0);
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#define popcnt(X) __builtin_popcount((unsigned int) X)
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extern int __builtin_ctz (unsigned int x_0);
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#define trailz(X) __builtin_ctz((unsigned int) X)
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#else
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#error("Invalid INT_SIZE")
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#endif
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#define TREXIO_ORBITAL_SHIFT 1
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#define TREXIO_INT_SIZE 64
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#define TREXIO_NORB_PER_INT ( 8*sizeof(bitfield_t) )
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#
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trexio_exit_code trexio_to_orbital_list (const int32_t N_int, const bitfield_t* d1, int32_t* const list, int32_t* const occupied_num);
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trexio_exit_code trexio_to_orbital_list_up_dn (const int32_t N_int, const bitfield_t* d1, int32_t* const list_up, int32_t* const list_dn, int32_t* const occ_num_up, int32_t* const occ_num_dn);
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trexio_exit_code trexio_safe_to_orbital_list (const int32_t N_int, const bitfield_t* dset_in, const int64_t dim_in, int32_t* const dset_out, const int64_t dim_out, int32_t* const num);
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@ -5282,7 +5251,7 @@ trexio_exit_code trexio_to_orbital_list(const int32_t N_int,
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int32_t pos;
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k = 0;
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shift = ORBITAL_SHIFT;
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shift = TREXIO_ORBITAL_SHIFT;
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for (int32_t i=0 ; i<N_int ; i++)
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{
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@ -5297,7 +5266,7 @@ trexio_exit_code trexio_to_orbital_list(const int32_t N_int,
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tmp ^= ( ((bitfield_t) 1) << pos);
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k++;
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}
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shift += NORB_PER_INT;
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shift += TREXIO_NORB_PER_INT;
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}
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,*occupied_num = (int32_t) k;
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@ -5361,6 +5330,40 @@ trexio_safe_to_orbital_list_up_dn (const int32_t N_int,
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}
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#+end_src
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#+begin_src c :tangle trexio_private.h
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/* Popcount and trailz */
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#if TREXIO_INT_SIZE == 64
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extern int __builtin_popcountll (unsigned long long x_0);
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#define popcnt(X) __builtin_popcountll((unsigned long long) X)
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extern int __builtin_ctzll (unsigned long long x_0);
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#define trailz(X) __builtin_ctzll((unsigned long long) X)
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#elif TREXIO_INT_SIZE == 32
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extern int __builtin_popcountl (unsigned long x_0);
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#define popcnt(X) __builtin_popcountl((unsigned long) X)
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extern int __builtin_ctzl(unsigned long x_0);
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#define trailz(X) __builtin_ctzl((unsigned long) X)
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#elif TREXIO_INT_SIZE == 16
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extern int __builtin_popcount (unsigned int x_0);
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#define popcnt(X) __builtin_popcount((unsigned int) X)
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extern int __builtin_ctz (unsigned int x_0);
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#define trailz(X) __builtin_ctz((unsigned int) X)
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#else
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#error("Invalid TREXIO_INT_SIZE")
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#endif
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#+end_src
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#+begin_src c :tangle prefix_front.c
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trexio_exit_code
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trexio_info (void)
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@ -5559,7 +5562,7 @@ contains
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end function trexio_inquire
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#+end_src
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The subrotine below wrap the ~to_orbital_list~ functions to shift the MO indices
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The subroutines below wrap the ~to_orbital_list~ functions to shift the MO indices
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by 1 since in Fortran arrays are 1-based and C/Python they are 0-based.
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#+begin_src f90 :tangle helper_fortran.f90
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@ -286,7 +286,7 @@ static int test_read_determinant (const char* file_name, const back_end_t backen
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// check conversion of determinants into orbital lists
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int64_t size_list = NORB_PER_INT * int_num;
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int64_t size_list = TREXIO_NORB_PER_INT * int_num;
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int32_t* orb_list_up = (int32_t*) calloc(size_list, sizeof(int32_t));
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int32_t* orb_list_dn = (int32_t*) calloc(size_list, sizeof(int32_t));
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int32_t occ_num_up, occ_num_dn;
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@ -286,7 +286,7 @@ static int test_read_determinant (const char* file_name, const back_end_t backen
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// check conversion of determinants into orbital lists
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int64_t size_list = NORB_PER_INT * int_num;
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int64_t size_list = TREXIO_NORB_PER_INT * int_num;
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int32_t* orb_list_up = (int32_t*) calloc(size_list, sizeof(int32_t));
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int32_t* orb_list_dn = (int32_t*) calloc(size_list, sizeof(int32_t));
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int32_t occ_num_up, occ_num_dn;
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