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Moved popcount and trailz in private header

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This commit is contained in:
Anthony Scemama 2022-05-29 11:24:51 +02:00
parent a308146ded
commit 0bee7bb8d9
3 changed files with 45 additions and 42 deletions
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83
src/templates_front/templator_front.org
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@ -73,6 +73,8 @@ typedef int32_t trexio_exit_code;
<<header>> <<header>>
#ifndef _TREXIO_PRIVATE_H #ifndef _TREXIO_PRIVATE_H
#define _TREXIO_PRIVATE_H #define _TREXIO_PRIVATE_H
#include "trexio.h"
#+end_src #+end_src
** Fortran ** Fortran
@ -5219,46 +5221,13 @@ def has_determinant_coefficient(trexio_file) -> bool:
#+begin_src c :tangle prefix_front.h #+begin_src c :tangle prefix_front.h
trexio_exit_code trexio_info(void); trexio_exit_code trexio_info(void);
trexio_exit_code trexio_mark_safety(trexio_t* const file, const int32_t safety_flag); trexio_exit_code trexio_mark_safety(trexio_t* const file, const int32_t safety_flag);
#+end_src
#+begin_src c :tangle prefix_front.h
typedef int64_t bitfield_t; typedef int64_t bitfield_t;
#define ORBITAL_SHIFT 1 #define TREXIO_ORBITAL_SHIFT 1
#define INT_SIZE 64 #define TREXIO_INT_SIZE 64
#define NORB_PER_INT ( 8*sizeof(bitfield_t) ) #define TREXIO_NORB_PER_INT ( 8*sizeof(bitfield_t) )
#
/* Popcount and trailz */
#if INT_SIZE == 64
extern int __builtin_popcountll (unsigned long long x_0);
#define popcnt(X) __builtin_popcountll((unsigned long long) X)
extern int __builtin_ctzll (unsigned long long x_0);
#define trailz(X) __builtin_ctzll((unsigned long long) X)
#elif INT_SIZE == 32
extern int __builtin_popcountl (unsigned long x_0);
#define popcnt(X) __builtin_popcountl((unsigned long) X)
extern int __builtin_ctzl(unsigned long x_0);
#define trailz(X) __builtin_ctzl((unsigned long) X)
#elif INT_SIZE == 16
extern int __builtin_popcount (unsigned int x_0);
#define popcnt(X) __builtin_popcount((unsigned int) X)
extern int __builtin_ctz (unsigned int x_0);
#define trailz(X) __builtin_ctz((unsigned int) X)
#else
#error("Invalid INT_SIZE")
#endif
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); 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);
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); 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);
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); 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);
@ -5282,7 +5251,7 @@ trexio_exit_code trexio_to_orbital_list(const int32_t N_int,
int32_t pos; int32_t pos;
k = 0; k = 0;
shift = ORBITAL_SHIFT; shift = TREXIO_ORBITAL_SHIFT;
for (int32_t i=0 ; i<N_int ; i++) for (int32_t i=0 ; i<N_int ; i++)
{ {
@ -5297,7 +5266,7 @@ trexio_exit_code trexio_to_orbital_list(const int32_t N_int,
tmp ^= ( ((bitfield_t) 1) << pos); tmp ^= ( ((bitfield_t) 1) << pos);
k++; k++;
} }
shift += NORB_PER_INT; shift += TREXIO_NORB_PER_INT;
} }
,*occupied_num = (int32_t) k; ,*occupied_num = (int32_t) k;
@ -5361,6 +5330,40 @@ trexio_safe_to_orbital_list_up_dn (const int32_t N_int,
} }
#+end_src #+end_src
#+begin_src c :tangle trexio_private.h
/* Popcount and trailz */
#if TREXIO_INT_SIZE == 64
extern int __builtin_popcountll (unsigned long long x_0);
#define popcnt(X) __builtin_popcountll((unsigned long long) X)
extern int __builtin_ctzll (unsigned long long x_0);
#define trailz(X) __builtin_ctzll((unsigned long long) X)
#elif TREXIO_INT_SIZE == 32
extern int __builtin_popcountl (unsigned long x_0);
#define popcnt(X) __builtin_popcountl((unsigned long) X)
extern int __builtin_ctzl(unsigned long x_0);
#define trailz(X) __builtin_ctzl((unsigned long) X)
#elif TREXIO_INT_SIZE == 16
extern int __builtin_popcount (unsigned int x_0);
#define popcnt(X) __builtin_popcount((unsigned int) X)
extern int __builtin_ctz (unsigned int x_0);
#define trailz(X) __builtin_ctz((unsigned int) X)
#else
#error("Invalid TREXIO_INT_SIZE")
#endif
#+end_src
#+begin_src c :tangle prefix_front.c #+begin_src c :tangle prefix_front.c
trexio_exit_code trexio_exit_code
trexio_info (void) trexio_info (void)
@ -5559,7 +5562,7 @@ contains
end function trexio_inquire end function trexio_inquire
#+end_src #+end_src
The subrotine below wrap the ~to_orbital_list~ functions to shift the MO indices The subroutines below wrap the ~to_orbital_list~ functions to shift the MO indices
by 1 since in Fortran arrays are 1-based and C/Python they are 0-based. by 1 since in Fortran arrays are 1-based and C/Python they are 0-based.
#+begin_src f90 :tangle helper_fortran.f90 #+begin_src f90 :tangle helper_fortran.f90

2
tests/io_determinant_hdf5.c
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@ -286,7 +286,7 @@ static int test_read_determinant (const char* file_name, const back_end_t backen
// check conversion of determinants into orbital lists // check conversion of determinants into orbital lists
int64_t size_list = NORB_PER_INT * int_num; int64_t size_list = TREXIO_NORB_PER_INT * int_num;
int32_t* orb_list_up = (int32_t*) calloc(size_list, sizeof(int32_t)); int32_t* orb_list_up = (int32_t*) calloc(size_list, sizeof(int32_t));
int32_t* orb_list_dn = (int32_t*) calloc(size_list, sizeof(int32_t)); int32_t* orb_list_dn = (int32_t*) calloc(size_list, sizeof(int32_t));
int32_t occ_num_up, occ_num_dn; int32_t occ_num_up, occ_num_dn;

2
tests/io_determinant_text.c
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@ -286,7 +286,7 @@ static int test_read_determinant (const char* file_name, const back_end_t backen
// check conversion of determinants into orbital lists // check conversion of determinants into orbital lists
int64_t size_list = NORB_PER_INT * int_num; int64_t size_list = TREXIO_NORB_PER_INT * int_num;
int32_t* orb_list_up = (int32_t*) calloc(size_list, sizeof(int32_t)); int32_t* orb_list_up = (int32_t*) calloc(size_list, sizeof(int32_t));
int32_t* orb_list_dn = (int32_t*) calloc(size_list, sizeof(int32_t)); int32_t* orb_list_dn = (int32_t*) calloc(size_list, sizeof(int32_t));
int32_t occ_num_up, occ_num_dn; int32_t occ_num_up, occ_num_dn;