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Anthony Scemama 2024-11-11 02:54:28 +01:00
parent 08674345a8
commit 9459377a3f
1 changed files with 56 additions and 37 deletions
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src/templates_front/templator_front.org
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@ -470,6 +470,7 @@ __trexio_path__ = None
| ~TREXIO_INVALID_STATE~ | 35 | 'Inconsistent state of the file' |
| ~TREXIO_VERSION_PARSING_ISSUE~ | 36 | 'Failed to parse package_version' |
| ~TREXIO_PHASE_CHANGE~ | 37 | 'The function succeeded with a change of sign' |
| ~TREXIO_INVALID_MO_INDEX~ | 38 | 'Invalid MO index' |
# We need to force Emacs not to indent the Python code:
# -*- org-src-preserve-indentation: t
@ -554,6 +555,7 @@ return '\n'.join(result)
#define TREXIO_INVALID_STATE ((trexio_exit_code) 35)
#define TREXIO_VERSION_PARSING_ISSUE ((trexio_exit_code) 36)
#define TREXIO_PHASE_CHANGE ((trexio_exit_code) 37)
#define TREXIO_INVALID_MO_INDEX ((trexio_exit_code) 38)
#+end_src
#+begin_src f90 :tangle prefix_fortran.f90 :exports none
@ -596,6 +598,7 @@ return '\n'.join(result)
integer(trexio_exit_code), parameter :: TREXIO_INVALID_STATE = 35
integer(trexio_exit_code), parameter :: TREXIO_VERSION_PARSING_ISSUE = 36
integer(trexio_exit_code), parameter :: TREXIO_PHASE_CHANGE = 37
integer(trexio_exit_code), parameter :: TREXIO_INVALID_MO_INDEX = 38
#+end_src
#+begin_src python :tangle prefix_python.py :exports none
@ -639,6 +642,7 @@ return '\n'.join(result)
TREXIO_INVALID_STATE = 35
TREXIO_VERSION_PARSING_ISSUE = 36
TREXIO_PHASE_CHANGE = 37
TREXIO_INVALID_MO_INDEX = 38
#+end_src
:end:
@ -5456,6 +5460,12 @@ trexio_read_safe_determinant_list (trexio_t* const file, const int64_t offset_fi
}
#+end_src
When writing a determinant list, the indices of the MOs are checked. If they
are out of bounds (<0 or >= mo_num), the error ~TREXIO_INVALID_MO_INDEX~ is returned.
If the number of orbitals in up-spin or down-spin determinants is different from
the number of up-spin and down-spin electrons, the error ~TREXIO_INVALID_ELECTRON_NUM~
is returned.
#+begin_src c :tangle write_determinant_front.c
trexio_exit_code
trexio_write_determinant_list (trexio_t* const file, const int64_t offset_file, const int64_t buffer_size, const int64_t* dset)
@ -5463,7 +5473,7 @@ trexio_write_determinant_list (trexio_t* const file, const int64_t offset_file,
if (file == NULL) return TREXIO_INVALID_ARG_1;
if (offset_file < 0) return TREXIO_INVALID_ARG_2;
if (buffer_size < 0) return TREXIO_INVALID_ARG_3;
if (buffer_size <= 0) return TREXIO_INVALID_ARG_3;
if (dset == NULL) return TREXIO_INVALID_ARG_4;
/* Get the number of int bit fields per determinant */
@ -5491,30 +5501,39 @@ trexio_write_determinant_list (trexio_t* const file, const int64_t offset_file,
if (rc != TREXIO_SUCCESS) return rc;
/* Check all determinants */
int32_t list_up[nup];
int32_t list_dn[ndn];
int32_t occ_num_up;
int32_t occ_num_dn;
int32_t occ_num_up = 0;
int32_t occ_num_dn = 0;
/* list_up contains first the up-spin orbitals, then the down-spin
int32_t* list_up = (int32_t*) calloc(nup+ndn,sizeof(int32_t));
if (list_up == NULL) {
return TREXIO_ALLOCATION_FAILED;
}
int32_t* list_dn = &(list_up[nup]);
for (int64_t i=0 ; i<buffer_size ; i+= 2*int_num) {
rc = trexio_to_orbital_list_up_dn(int_num, &dset[i],
list_up, list_dn,
&occ_num_up, &occ_num_dn);
if (rc != TREXIO_SUCCESS) return rc;
if (rc != TREXIO_SUCCESS) {
free(list_up);
return rc;
}
if (occ_num_up != nup || occ_num_dn != ndn) {
return TREXIO_INVALID_ARG_4;
free(list_up);
return TREXIO_INVALID_ELECTRON_NUM;
}
for (int32_t j=0 ; j<occ_num_up ; ++j) {
for (int32_t j=0 ; j<nup+ndn ; ++j) {
if (list_up[j] < 0 || list_up[j] >= mo_num) {
return TREXIO_INVALID_ARG_4;
}
}
for (int32_t j=0 ; j<occ_num_dn ; ++j) {
if (list_dn[j] < 0 || list_dn[j] >= mo_num) {
return TREXIO_INVALID_ARG_4;
free(list_up);
return TREXIO_INVALID_MO_INDEX;
}
}
}
free(list_up);
/* Up to this point, all the determinants have been checked to
have the correct sizes (number of electrons), and MOs in the