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Implement trexio_to_bitfield_list functions in all APIs

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q-posev 2022-07-12 17:21:08 +02:00
parent e8dffaac15
commit af828ea6cd
2 changed files with 108 additions and 4 deletions
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3
src/pytrexio.i
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@ -104,6 +104,9 @@ import_array();
%apply (int64_t* ARGOUT_ARRAY1, int64_t DIM1) {(int64_t* const dset_up_out, const int64_t dim_up_out)};
%apply (int64_t* ARGOUT_ARRAY1, int64_t DIM1) {(int64_t* const dset_dn_out, const int64_t dim_dn_out)};
%apply (bitfield_t* IN_ARRAY1, int64_t DIM1) {(const bitfield_t* dset_in, const int64_t dim_in)};
%apply (int32_t* IN_ARRAY1, int32_t DIM1) {(const int32_t* orb_list, const int32_t occupied_num)};
/* For some reasons SWIG does not apply the proper bitfield_t typemap, so one has to manually specify int64_t* ARGOUT_ARRAY1 below */
%apply (int64_t* ARGOUT_ARRAY1, int32_t DIM1) {(bitfield_t* const bit_list, const int32_t N_int)};
/* This tells SWIG to treat char ** dset_in pattern as a special case
Enables access to trexio_[...]_write_dset_str set of functions directly, i.e.

109
src/templates_front/templator_front.org
View File

@ -5281,6 +5281,9 @@ def has_determinant_coefficient(trexio_file) -> bool:
~trexio_to_orbital_list_up_dn~ function does the same but for both up- and down-spin components
of the determinant and returns two list of orbitals each corresponding to a different component.
~trexio_to_bitfield_list~ function converts the list of occupied orbitals (up- or down-spin)
into the corresponding ~int64_t~ bitfield representation of the determinant.
** C
#+begin_src c :tangle prefix_front.h
@ -5289,16 +5292,50 @@ trexio_exit_code trexio_mark_safety(trexio_t* const file, const int32_t safety_f
typedef int64_t bitfield_t;
#define TREXIO_ORBITAL_SHIFT 1
#define TREXIO_INT_SIZE 64
#define TREXIO_NORB_PER_INT ( 8*sizeof(bitfield_t) )
#
#define TREXIO_ORBITAL_SHIFT 1
#define TREXIO_INT_SIZE 64
#define TREXIO_NORB_PER_INT ( 8*sizeof(bitfield_t) )
#define TREXIO_NORB_PER_INT_SHIFT ( trailz( TREXIO_NORB_PER_INT ) )
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_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_up_dn (const int32_t N_int, const bitfield_t* dset_in, const int64_t dim_in, int32_t* const dset_up_out, const int64_t dim_up_out, int32_t* const dset_dn_out, const int64_t dim_dn_out, int32_t* const num_up, int32_t* const num_dn);
trexio_exit_code trexio_to_bitfield_list (const int32_t* orb_list, const int32_t occupied_num, bitfield_t* const bit_list, const int32_t N_int);
#+end_src
#+begin_src c :tangle prefix_front.c
trexio_exit_code trexio_to_bitfield_list (const int32_t* orb_list,
const int32_t occupied_num,
bitfield_t* const bit_list,
const int32_t N_int)
{
if (orb_list == NULL) return TREXIO_INVALID_ARG_1;
if (occupied_num <= 0) return TREXIO_INVALID_ARG_2;
if (bit_list == NULL) return TREXIO_INVALID_ARG_3;
if (N_int <= 0) return TREXIO_INVALID_ARG_4;
uint32_t i;
uint32_t k;
uint32_t iorb;
for (int32_t j = 0 ; j < N_int ; j++) {
bit_list[j] = (bitfield_t) 0;
}
for (int32_t pos = 0 ; pos < occupied_num ; pos++) {
iorb = ((uint32_t) (orb_list[pos] + 1)) - TREXIO_ORBITAL_SHIFT;
i = (uint32_t) (iorb >> TREXIO_NORB_PER_INT_SHIFT);
k = (uint32_t) (iorb & (TREXIO_NORB_PER_INT - 1) );
bit_list[i] |= ((bitfield_t) 1) << k;
}
return TREXIO_SUCCESS;
}
#+end_src
#+begin_src c :tangle prefix_front.c
trexio_exit_code trexio_to_orbital_list(const int32_t N_int,
const bitfield_t* d1,
@ -5478,6 +5515,18 @@ interface
end interface
#+end_src
#+begin_src f90 :tangle prefix_fortran.f90
interface
integer(trexio_exit_code) function trexio_to_bitfield_list_c(list, occupied_num, det_list, N_int) bind(C, name="trexio_to_bitfield_list")
use, intrinsic :: iso_c_binding
import
integer(c_int32_t), intent(in) :: list(*)
integer(c_int32_t), intent(in), value :: occupied_num
integer(c_int64_t), intent(inout) :: det_list(*)
integer(c_int32_t), intent(in), value :: N_int
end function trexio_to_bitfield_list_c
end interface
#+end_src
#+begin_src f90 :tangle prefix_fortran.f90
interface
@ -5520,6 +5569,33 @@ def info():
#+end_src
#+begin_src python :tangle basic_python.py
def to_bitfield_list(n_int: int, orbitals: list) -> list:
"""Convert a list of occupied orbitals into a bitfield determinant.
Input:
~orbitals~ - list of occupied orbital indices fields (integers)
~n_int~ - number of bitfields per determinant of a given spin
Returns:
~bitfield_list~: list
Raises:
- Exception from AssertionError if TREXIO return code ~rc~ is different from TREXIO_SUCCESS and prints the error message using trexio_string_of_error.
- Exception from some other error (e.g. RuntimeError).
"""
rc, bitfield_list = pytr.trexio_to_bitfield_list(orbitals, n_int)
if rc != TREXIO_SUCCESS:
raise Error(rc)
if len(bitfield_list) != n_int:
raise Exception("Inconsistent size of the bitfield_list.")
return bitfield_list
#+end_src
#+begin_src python :tangle basic_python.py
def to_orbital_list(n_int: int, determinant: list) -> list:
"""Convert a given determinant into a list of occupied orbitals.
@ -5546,8 +5622,10 @@ def to_orbital_list(n_int: int, determinant: list) -> list:
raise Exception("Inconsistent size of the orbital_list.")
return orbital_list[0:occ_num]
#+end_src
#+begin_src python :tangle basic_python.py
def to_orbital_list_up_dn(n_int: int, determinant: list) -> tuple:
"""Convert a given determinant into two lists of occupied orbitals.
@ -5631,6 +5709,29 @@ contains
by 1 since in Fortran arrays are 1-based and C/Python they are 0-based.
#+begin_src f90 :tangle helper_fortran.f90
integer(trexio_exit_code) function trexio_to_bitfield_list(list, occupied_num, det_list, N_int)
use, intrinsic :: iso_c_binding
implicit none
integer(c_int32_t), intent(in) :: list(*)
integer(c_int32_t), intent(in), value :: occupied_num
integer(c_int64_t), intent(out) :: det_list(*)
integer(c_int32_t), intent(in), value :: N_int
integer(c_int32_t) :: list_0based(occupied_num)
integer :: i
do i = 1,occupied_num
list_0based(i) = list(i) - 1
enddo
trexio_to_bitfield_list = trexio_to_bitfield_list_c(list_0based, occupied_num, det_list, N_int)
if (trexio_to_bitfield_list /= TREXIO_SUCCESS) then
return
endif
end function trexio_to_bitfield_list
integer(trexio_exit_code) function trexio_to_orbital_list(N_int, d1, list, occupied_num)
use, intrinsic :: iso_c_binding
implicit none